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 3owe_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQPDPKLDEL NKVSDYKSNK GTMGNVMNLY MSPPVEGRGV INSRQFLSHD DATA SEQUENCE LIFPIEYKSY NEVKTELENT ELANNYKGKK VDIFGVPYFY TcIIPKSEXX DATA SEQUENCE XXXFGGCcMY GGLTFNSSEN XRDKLITVQV TIDNRQSLGF TITTNKNMVT DATA SEQUENCE IQELDYKARH WLTKEKKLYE FDGSAFESGY IKFTEKNNTS FWFDLFPKKE DATA SEQUENCE LVPFVPYKFL NIYGDNKVVD SKSIKMEVFL NTH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.036 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.020 19.000 0.034 0.000 0.831 2 Q N 2.154 121.996 119.800 0.071 0.000 2.444 2 Q HA 0.459 4.799 4.340 -0.000 0.000 0.251 2 Q C -2.784 173.347 176.000 0.218 0.000 0.939 2 Q CA -1.555 54.302 55.803 0.089 0.000 0.740 2 Q CB 1.971 30.704 28.738 -0.008 0.000 1.308 2 Q HN 0.597 nan 8.270 nan 0.000 0.461 3 P HA 0.117 nan 4.420 nan 0.000 0.271 3 P C -0.853 176.557 177.300 0.182 0.000 1.216 3 P CA -0.218 62.974 63.100 0.153 0.000 0.776 3 P CB 0.597 32.344 31.700 0.078 0.000 0.881 4 D N 3.373 123.757 120.400 -0.027 0.000 2.506 4 D HA 0.028 4.668 4.640 -0.000 0.000 0.234 4 D C -1.867 174.103 176.300 -0.549 0.000 1.143 4 D CA -0.261 53.501 54.000 -0.397 0.000 0.871 4 D CB -0.474 40.117 40.800 -0.349 0.000 1.190 4 D HN 0.299 nan 8.370 nan 0.000 0.459 5 P HA 0.134 nan 4.420 nan 0.000 0.277 5 P C -0.399 176.576 177.300 -0.543 0.000 1.240 5 P CA -0.566 62.026 63.100 -0.847 0.000 0.798 5 P CB 0.872 31.696 31.700 -1.460 0.000 0.979 6 K N 1.409 121.630 120.400 -0.299 0.000 2.090 6 K HA 0.169 4.489 4.320 -0.000 0.000 0.250 6 K C 1.197 177.703 176.600 -0.157 0.000 1.004 6 K CA -0.884 55.287 56.287 -0.193 0.000 0.919 6 K CB 0.307 32.741 32.500 -0.110 0.000 1.045 6 K HN 0.284 nan 8.250 nan 0.000 0.471 7 L N 1.925 123.090 121.223 -0.097 0.000 2.089 7 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 7 L C 1.114 177.962 176.870 -0.035 0.000 1.079 7 L CA 2.317 57.126 54.840 -0.052 0.000 0.758 7 L CB -0.676 41.368 42.059 -0.024 0.000 0.891 7 L HN 0.811 nan 8.230 nan 0.000 0.433 8 D N -2.689 117.690 120.400 -0.034 0.000 2.349 8 D HA -0.105 4.535 4.640 -0.000 0.000 0.215 8 D C 1.472 177.770 176.300 -0.004 0.000 1.016 8 D CA 0.491 54.484 54.000 -0.012 0.000 0.870 8 D CB -0.233 40.562 40.800 -0.007 0.000 0.917 8 D HN 0.478 nan 8.370 nan 0.000 0.524 9 E N 0.092 120.276 120.200 -0.026 0.000 2.481 9 E HA 0.115 4.465 4.350 -0.000 0.000 0.195 9 E C 0.151 176.774 176.600 0.038 0.000 1.047 9 E CA 0.060 56.462 56.400 0.003 0.000 0.867 9 E CB 0.289 29.979 29.700 -0.016 0.000 0.858 9 E HN 0.402 nan 8.360 nan 0.000 0.513 10 L N 1.571 122.809 121.223 0.025 0.000 2.325 10 L HA 0.235 4.575 4.340 -0.000 0.000 0.279 10 L C 0.098 177.042 176.870 0.123 0.000 1.054 10 L CA -0.685 54.209 54.840 0.091 0.000 0.804 10 L CB 1.019 43.132 42.059 0.090 0.000 1.200 10 L HN -0.050 nan 8.230 nan 0.000 0.436 11 N N 1.703 120.516 118.700 0.189 0.000 2.441 11 N HA 0.145 4.885 4.740 -0.000 0.000 0.251 11 N C -0.895 174.691 175.510 0.126 0.000 1.242 11 N CA 0.005 53.163 53.050 0.180 0.000 0.898 11 N CB 0.590 39.221 38.487 0.241 0.000 1.100 11 N HN 0.455 nan 8.380 nan 0.000 0.443 12 K N 1.018 121.457 120.400 0.065 0.000 2.244 12 K HA 0.247 4.567 4.320 -0.000 0.000 0.260 12 K C 0.472 177.033 176.600 -0.065 0.000 0.951 12 K CA -0.658 55.600 56.287 -0.048 0.000 0.826 12 K CB 2.001 34.475 32.500 -0.043 0.000 1.108 12 K HN 0.200 nan 8.250 nan 0.000 0.433 13 V N 1.374 121.137 119.914 -0.251 0.000 2.282 13 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 13 V C 2.132 178.213 176.094 -0.022 0.000 1.057 13 V CA 2.556 64.742 62.300 -0.190 0.000 1.032 13 V CB -0.606 31.011 31.823 -0.343 0.000 0.645 13 V HN 0.965 nan 8.190 nan 0.000 0.447 14 S N -0.142 115.520 115.700 -0.064 0.000 2.382 14 S HA -0.241 4.229 4.470 -0.000 0.000 0.228 14 S C 1.633 176.257 174.600 0.039 0.000 1.027 14 S CA 1.545 59.747 58.200 0.004 0.000 0.991 14 S CB -0.572 62.628 63.200 0.001 0.000 0.823 14 S HN 0.599 nan 8.310 nan 0.000 0.469 15 D N 0.332 120.759 120.400 0.045 0.000 2.178 15 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 15 D C 1.558 177.928 176.300 0.118 0.000 0.980 15 D CA 1.047 55.092 54.000 0.074 0.000 0.842 15 D CB -0.410 40.441 40.800 0.085 0.000 0.948 15 D HN 0.556 nan 8.370 nan 0.000 0.472 16 Y N 1.361 121.674 120.300 0.023 0.000 2.263 16 Y HA -0.085 4.465 4.550 -0.000 0.000 0.292 16 Y C 2.301 178.216 175.900 0.025 0.000 1.130 16 Y CA 1.256 59.383 58.100 0.044 0.000 1.179 16 Y CB 0.081 38.583 38.460 0.069 0.000 0.998 16 Y HN -0.216 nan 8.280 nan 0.000 0.532 17 K N -0.202 120.252 120.400 0.091 0.000 2.026 17 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 17 K C 2.224 178.805 176.600 -0.032 0.000 1.048 17 K CA 1.687 57.983 56.287 0.016 0.000 0.929 17 K CB -0.320 32.214 32.500 0.056 0.000 0.713 17 K HN 0.364 nan 8.250 nan 0.000 0.439 18 S N -0.201 115.494 115.700 -0.008 0.000 2.561 18 S HA -0.046 4.424 4.470 -0.000 0.000 0.225 18 S C 1.225 175.802 174.600 -0.039 0.000 0.977 18 S CA 0.696 58.889 58.200 -0.013 0.000 0.926 18 S CB -0.134 63.073 63.200 0.010 0.000 0.769 18 S HN 0.296 nan 8.310 nan 0.000 0.533 19 N N 1.948 120.601 118.700 -0.078 0.000 2.322 19 N HA 0.120 4.860 4.740 -0.000 0.000 0.216 19 N C -0.358 175.052 175.510 -0.166 0.000 1.144 19 N CA -0.064 52.925 53.050 -0.102 0.000 0.830 19 N CB -0.526 37.909 38.487 -0.086 0.000 1.034 19 N HN 0.129 nan 8.380 nan 0.000 0.484 20 K N -1.940 118.368 120.400 -0.153 0.000 3.291 20 K HA -0.114 4.205 4.320 -0.000 0.000 0.290 20 K C 0.315 176.774 176.600 -0.234 0.000 1.235 20 K CA 0.854 57.055 56.287 -0.142 0.000 0.848 20 K CB -2.359 30.090 32.500 -0.086 0.000 1.295 20 K HN 0.391 nan 8.250 nan 0.000 0.497 21 G N 0.049 108.579 108.800 -0.449 0.000 2.477 21 G HA2 0.500 4.460 3.960 -0.000 0.000 0.304 21 G HA3 0.500 4.460 3.960 -0.000 0.000 0.304 21 G C -0.589 174.193 174.900 -0.197 0.000 1.175 21 G CA -0.215 44.508 45.100 -0.628 0.000 0.907 21 G HN 0.010 nan 8.290 nan 0.000 0.509 22 T N 2.184 116.726 114.554 -0.020 0.000 2.874 22 T HA 0.128 4.478 4.350 -0.000 0.000 0.321 22 T C 1.253 175.897 174.700 -0.093 0.000 1.075 22 T CA -0.335 61.680 62.100 -0.142 0.000 0.966 22 T CB 1.250 69.933 68.868 -0.309 0.000 1.001 22 T HN 0.419 nan 8.240 nan 0.000 0.476 23 M N 3.105 122.676 119.600 -0.048 0.000 2.435 23 M HA 0.066 4.546 4.480 -0.000 0.000 0.262 23 M C 2.074 178.243 176.300 -0.218 0.000 1.065 23 M CA 1.328 56.584 55.300 -0.074 0.000 1.076 23 M CB -0.573 32.079 32.600 0.087 0.000 1.403 23 M HN 0.672 nan 8.290 nan 0.000 0.454 24 G N -0.374 108.223 108.800 -0.339 0.000 2.509 24 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.218 24 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.218 24 G C 1.404 176.164 174.900 -0.233 0.000 1.124 24 G CA 0.587 45.539 45.100 -0.247 0.000 0.776 24 G HN 0.475 nan 8.290 nan 0.000 0.547 25 N N 0.246 118.729 118.700 -0.362 0.000 2.309 25 N HA -0.075 4.665 4.740 -0.000 0.000 0.182 25 N C 2.171 177.279 175.510 -0.670 0.000 1.018 25 N CA 0.858 53.658 53.050 -0.416 0.000 0.876 25 N CB 0.081 38.276 38.487 -0.487 0.000 0.972 25 N HN 0.238 nan 8.380 nan 0.000 0.434 26 V N 1.212 120.628 119.914 -0.829 0.000 2.599 26 V HA -0.000 4.119 4.120 -0.000 0.000 0.245 26 V C 2.353 178.097 176.094 -0.582 0.000 1.046 26 V CA 0.601 62.328 62.300 -0.955 0.000 1.065 26 V CB -0.293 30.811 31.823 -1.198 0.000 0.703 26 V HN 0.217 nan 8.190 nan 0.000 0.464 27 M N 0.873 120.272 119.600 -0.335 0.000 2.082 27 M HA -0.240 4.240 4.480 -0.000 0.000 0.258 27 M C 2.090 178.420 176.300 0.051 0.000 1.069 27 M CA 2.134 57.422 55.300 -0.019 0.000 1.102 27 M CB -0.334 32.327 32.600 0.102 0.000 1.336 27 M HN 0.360 nan 8.290 nan 0.000 0.404 28 N N 0.790 119.496 118.700 0.011 0.000 2.149 28 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 28 N C 1.696 177.260 175.510 0.090 0.000 1.019 28 N CA 1.428 54.530 53.050 0.086 0.000 0.857 28 N CB -0.680 37.863 38.487 0.093 0.000 0.997 28 N HN 0.440 nan 8.380 nan 0.000 0.426 29 L N -0.817 120.382 121.223 -0.040 0.000 2.079 29 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 29 L C 1.350 178.126 176.870 -0.157 0.000 1.081 29 L CA 1.264 56.005 54.840 -0.164 0.000 0.752 29 L CB -0.380 41.434 42.059 -0.408 0.000 0.896 29 L HN 0.202 nan 8.230 nan 0.000 0.433 30 Y N -2.670 117.754 120.300 0.206 0.000 2.449 30 Y HA 0.131 4.681 4.550 -0.000 0.000 0.254 30 Y C 2.200 178.289 175.900 0.316 0.000 1.140 30 Y CA -0.002 58.255 58.100 0.262 0.000 1.272 30 Y CB 0.188 38.768 38.460 0.200 0.000 1.114 30 Y HN 0.051 nan 8.280 nan 0.000 0.525 31 M N -1.075 118.759 119.600 0.389 0.000 2.501 31 M HA 0.096 4.576 4.480 -0.000 0.000 0.261 31 M C 0.914 177.459 176.300 0.408 0.000 1.129 31 M CA 0.450 55.979 55.300 0.382 0.000 1.126 31 M CB -0.244 32.493 32.600 0.228 0.000 1.359 31 M HN 0.037 nan 8.290 nan 0.000 0.471 32 S N 1.525 117.445 115.700 0.366 0.000 2.616 32 S HA 0.430 4.900 4.470 -0.000 0.000 0.277 32 S C -2.338 172.471 174.600 0.348 0.000 1.234 32 S CA -1.431 56.956 58.200 0.312 0.000 1.028 32 S CB 1.060 64.429 63.200 0.281 0.000 0.988 32 S HN 0.003 nan 8.310 nan 0.000 0.522 33 P HA 0.373 nan 4.420 nan 0.000 0.274 33 P C -2.719 174.651 177.300 0.116 0.000 1.246 33 P CA -1.569 61.654 63.100 0.204 0.000 0.795 33 P CB -0.481 31.287 31.700 0.114 0.000 1.006 34 P HA 0.119 nan 4.420 nan 0.000 0.278 34 P C -0.484 176.554 177.300 -0.435 0.000 1.258 34 P CA -0.314 62.376 63.100 -0.683 0.000 0.811 34 P CB 0.558 31.409 31.700 -1.414 0.000 1.063 35 V N 2.059 121.613 119.914 -0.599 0.000 2.508 35 V HA 0.097 4.216 4.120 -0.000 0.000 0.281 35 V C 0.754 176.566 176.094 -0.470 0.000 1.041 35 V CA 0.593 62.627 62.300 -0.442 0.000 1.016 35 V CB -0.295 31.224 31.823 -0.508 0.000 0.984 35 V HN 0.529 nan 8.190 nan 0.000 0.478 36 E N 2.585 122.612 120.200 -0.288 0.000 2.369 36 E HA 0.794 5.144 4.350 -0.000 0.000 0.270 36 E C -0.252 176.267 176.600 -0.135 0.000 0.909 36 E CA -0.785 55.459 56.400 -0.260 0.000 0.775 36 E CB 2.553 32.117 29.700 -0.227 0.000 1.270 36 E HN 0.820 nan 8.360 nan 0.000 0.445 37 G N 1.449 110.182 108.800 -0.112 0.000 2.682 37 G HA2 0.342 4.302 3.960 -0.000 0.000 0.300 37 G HA3 0.342 4.302 3.960 -0.000 0.000 0.300 37 G C -1.316 173.549 174.900 -0.058 0.000 1.396 37 G CA -0.763 44.287 45.100 -0.082 0.000 1.104 37 G HN 0.243 nan 8.290 nan 0.000 0.587 38 R N 0.837 121.327 120.500 -0.017 0.000 2.393 38 R HA 0.567 4.907 4.340 -0.000 0.000 0.310 38 R C 0.903 177.214 176.300 0.019 0.000 0.968 38 R CA 0.204 56.307 56.100 0.005 0.000 0.867 38 R CB 1.785 32.099 30.300 0.023 0.000 1.124 38 R HN 1.497 nan 8.270 nan 0.000 0.450 39 G N 1.893 110.712 108.800 0.031 0.000 2.371 39 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.299 39 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.299 39 G C 0.117 175.060 174.900 0.071 0.000 1.014 39 G CA 0.531 45.667 45.100 0.060 0.000 1.097 39 G HN 0.455 nan 8.290 nan 0.000 0.512 40 V N -2.011 117.945 119.914 0.071 0.000 3.096 40 V HA 0.905 5.025 4.120 -0.000 0.000 0.319 40 V C 0.708 176.956 176.094 0.256 0.000 1.082 40 V CA -1.543 60.839 62.300 0.137 0.000 1.022 40 V CB 1.948 33.843 31.823 0.121 0.000 1.103 40 V HN 0.451 nan 8.190 nan 0.000 0.455 41 I N 1.173 121.927 120.570 0.307 0.000 2.686 41 I HA 0.411 4.581 4.170 -0.000 0.000 0.295 41 I C -0.633 175.543 176.117 0.100 0.000 1.114 41 I CA -0.774 60.682 61.300 0.259 0.000 1.038 41 I CB 2.145 40.222 38.000 0.129 0.000 1.238 41 I HN 0.964 nan 8.210 nan 0.000 0.420 42 N N 2.082 120.647 118.700 -0.224 0.000 2.530 42 N HA 0.128 4.868 4.740 -0.000 0.000 0.273 42 N C 0.695 176.023 175.510 -0.304 0.000 1.173 42 N CA -0.252 52.358 53.050 -0.734 0.000 0.967 42 N CB 1.298 39.137 38.487 -1.081 0.000 1.109 42 N HN 0.679 nan 8.380 nan 0.000 0.453 43 S N 1.760 117.314 115.700 -0.244 0.000 2.439 43 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 43 S C 0.658 175.188 174.600 -0.117 0.000 1.029 43 S CA 0.034 58.162 58.200 -0.121 0.000 0.946 43 S CB -0.467 62.695 63.200 -0.064 0.000 0.797 43 S HN 0.892 nan 8.310 nan 0.000 0.504 44 R N -0.723 119.685 120.500 -0.153 0.000 2.826 44 R HA 0.546 4.886 4.340 -0.000 0.000 0.269 44 R C -1.842 174.383 176.300 -0.125 0.000 1.031 44 R CA -1.079 54.958 56.100 -0.107 0.000 0.900 44 R CB 0.613 30.876 30.300 -0.062 0.000 1.318 44 R HN 0.178 nan 8.270 nan 0.000 0.447 45 Q N -0.548 119.209 119.800 -0.072 0.000 2.458 45 Q HA 0.369 4.709 4.340 -0.000 0.000 0.282 45 Q C -0.780 175.246 176.000 0.044 0.000 1.106 45 Q CA -0.796 54.973 55.803 -0.057 0.000 0.814 45 Q CB 2.005 30.693 28.738 -0.084 0.000 1.425 45 Q HN 0.493 nan 8.270 nan 0.000 0.437 46 F N 0.632 120.490 119.950 -0.154 0.000 2.414 46 F HA 0.382 4.909 4.527 -0.000 0.000 0.255 46 F C -0.065 175.640 175.800 -0.159 0.000 1.032 46 F CA 0.360 58.276 58.000 -0.141 0.000 1.049 46 F CB -0.152 38.756 39.000 -0.153 0.000 1.140 46 F HN 0.414 nan 8.300 nan 0.000 0.643 47 L N 0.707 121.410 121.223 -0.867 0.000 2.488 47 L HA 0.232 4.572 4.340 -0.000 0.000 0.249 47 L C 1.607 178.165 176.870 -0.519 0.000 1.151 47 L CA 0.188 54.533 54.840 -0.826 0.000 0.806 47 L CB 0.990 42.411 42.059 -1.063 0.000 1.261 47 L HN 0.363 nan 8.230 nan 0.000 0.484 48 S N -1.444 114.022 115.700 -0.389 0.000 2.593 48 S HA -0.034 4.436 4.470 -0.000 0.000 0.217 48 S C 1.001 175.521 174.600 -0.134 0.000 0.966 48 S CA -0.077 58.003 58.200 -0.200 0.000 0.914 48 S CB -0.352 62.788 63.200 -0.101 0.000 0.776 48 S HN 0.770 nan 8.310 nan 0.000 0.523 49 H N 0.135 119.146 119.070 -0.097 0.000 2.528 49 H HA 0.378 4.934 4.556 -0.000 0.000 0.282 49 H C -0.638 174.662 175.328 -0.046 0.000 1.097 49 H CA -0.189 55.827 56.048 -0.053 0.000 1.121 49 H CB -0.440 29.293 29.762 -0.048 0.000 1.590 49 H HN 0.640 nan 8.280 nan 0.000 0.553 50 D N 0.719 120.965 120.400 -0.257 0.000 2.553 50 D HA 0.585 5.225 4.640 -0.000 0.000 0.249 50 D C -0.649 175.601 176.300 -0.083 0.000 1.062 50 D CA -0.928 52.995 54.000 -0.128 0.000 1.085 50 D CB 1.875 42.569 40.800 -0.176 0.000 1.350 50 D HN 0.104 nan 8.370 nan 0.000 0.575 51 L N 0.059 121.254 121.223 -0.048 0.000 2.470 51 L HA 0.445 4.785 4.340 -0.000 0.000 0.268 51 L C -0.854 175.917 176.870 -0.165 0.000 0.964 51 L CA -0.866 53.893 54.840 -0.135 0.000 0.839 51 L CB 1.931 43.931 42.059 -0.099 0.000 1.276 51 L HN 0.404 nan 8.230 nan 0.000 0.403 52 I N 2.479 122.892 120.570 -0.261 0.000 2.385 52 I HA 0.399 4.569 4.170 -0.000 0.000 0.294 52 I C -0.896 175.033 176.117 -0.314 0.000 0.988 52 I CA -0.200 61.001 61.300 -0.164 0.000 1.265 52 I CB 1.146 39.083 38.000 -0.106 0.000 1.388 52 I HN 0.334 nan 8.210 nan 0.000 0.480 53 F N 6.296 126.216 119.950 -0.050 0.000 2.532 53 F HA 0.451 4.978 4.527 -0.000 0.000 0.321 53 F C -2.172 173.614 175.800 -0.022 0.000 1.089 53 F CA -2.545 55.435 58.000 -0.033 0.000 0.926 53 F CB 1.653 40.628 39.000 -0.043 0.000 1.168 53 F HN 0.231 nan 8.300 nan 0.000 0.459 54 P HA 0.264 nan 4.420 nan 0.000 0.271 54 P C -0.704 176.669 177.300 0.122 0.000 1.220 54 P CA 0.285 63.455 63.100 0.116 0.000 0.768 54 P CB 1.443 33.194 31.700 0.085 0.000 0.848 55 I N 1.872 122.501 120.570 0.097 0.000 2.984 55 I HA 0.202 4.372 4.170 -0.000 0.000 0.303 55 I C -0.399 175.777 176.117 0.098 0.000 1.381 55 I CA -0.701 60.648 61.300 0.081 0.000 0.988 55 I CB 2.996 41.032 38.000 0.060 0.000 1.307 55 I HN 0.298 nan 8.210 nan 0.000 0.460 56 E N 3.663 123.917 120.200 0.090 0.000 2.092 56 E HA 0.355 4.705 4.350 -0.000 0.000 0.271 56 E C -1.795 174.899 176.600 0.157 0.000 0.919 56 E CA -0.361 56.099 56.400 0.100 0.000 0.760 56 E CB 1.784 31.513 29.700 0.049 0.000 1.106 56 E HN 0.342 nan 8.360 nan 0.000 0.408 57 Y N 4.263 124.616 120.300 0.088 0.000 2.332 57 Y HA 0.183 4.733 4.550 -0.000 0.000 0.325 57 Y C 0.182 176.201 175.900 0.198 0.000 1.054 57 Y CA -0.663 57.502 58.100 0.108 0.000 1.119 57 Y CB 0.457 38.976 38.460 0.098 0.000 1.168 57 Y HN 0.481 nan 8.280 nan 0.000 0.439 58 K N 1.050 121.290 120.400 -0.267 0.000 1.730 58 K HA -0.359 3.961 4.320 -0.000 0.000 0.119 58 K C 1.178 177.745 176.600 -0.054 0.000 1.058 58 K CA 2.334 58.530 56.287 -0.151 0.000 0.351 58 K CB -1.531 30.887 32.500 -0.137 0.000 0.634 58 K HN 0.703 nan 8.250 nan 0.000 0.895 59 S N 0.438 116.060 115.700 -0.129 0.000 2.593 59 S HA 0.046 4.516 4.470 -0.000 0.000 0.217 59 S C 0.255 174.681 174.600 -0.291 0.000 0.966 59 S CA -0.257 57.793 58.200 -0.249 0.000 0.914 59 S CB -0.137 62.847 63.200 -0.360 0.000 0.776 59 S HN 0.340 nan 8.310 nan 0.000 0.523 60 Y N 3.144 123.496 120.300 0.087 0.000 2.310 60 Y HA 0.408 4.958 4.550 -0.000 0.000 0.326 60 Y C 1.496 177.445 175.900 0.082 0.000 1.151 60 Y CA -0.897 57.267 58.100 0.107 0.000 1.195 60 Y CB 0.654 39.225 38.460 0.185 0.000 1.210 60 Y HN 0.267 nan 8.280 nan 0.000 0.483 61 N N 1.225 120.032 118.700 0.178 0.000 2.205 61 N HA 0.004 4.744 4.740 -0.000 0.000 0.201 61 N C -0.526 175.051 175.510 0.111 0.000 1.128 61 N CA 0.079 53.197 53.050 0.113 0.000 0.867 61 N CB 0.612 39.134 38.487 0.058 0.000 0.996 61 N HN 0.884 nan 8.380 nan 0.000 0.503 62 E N -0.637 119.643 120.200 0.134 0.000 2.430 62 E HA 0.538 4.888 4.350 -0.000 0.000 0.279 62 E C -1.614 175.018 176.600 0.053 0.000 1.003 62 E CA -1.058 55.396 56.400 0.090 0.000 0.801 62 E CB 2.064 31.797 29.700 0.056 0.000 1.313 62 E HN -0.167 nan 8.360 nan 0.000 0.459 63 V N 1.027 120.959 119.914 0.030 0.000 2.588 63 V HA 0.378 4.498 4.120 -0.000 0.000 0.304 63 V C -0.473 175.606 176.094 -0.026 0.000 1.042 63 V CA -0.922 61.343 62.300 -0.058 0.000 0.877 63 V CB 1.703 33.467 31.823 -0.098 0.000 0.996 63 V HN 0.660 nan 8.190 nan 0.000 0.425 64 K N 2.341 122.665 120.400 -0.126 0.000 2.248 64 K HA 0.461 4.781 4.320 -0.000 0.000 0.281 64 K C -0.385 176.138 176.600 -0.129 0.000 1.054 64 K CA -0.076 56.149 56.287 -0.103 0.000 0.903 64 K CB 1.152 33.562 32.500 -0.150 0.000 1.077 64 K HN 0.777 nan 8.250 nan 0.000 0.474 65 T N 3.189 117.727 114.554 -0.027 0.000 2.794 65 T HA 0.156 4.506 4.350 -0.000 0.000 0.280 65 T C -0.939 173.705 174.700 -0.095 0.000 0.987 65 T CA -0.591 61.460 62.100 -0.081 0.000 0.993 65 T CB 0.970 69.818 68.868 -0.034 0.000 0.939 65 T HN 0.714 nan 8.240 nan 0.000 0.449 66 E N 4.009 124.072 120.200 -0.229 0.000 2.231 66 E HA 0.552 4.902 4.350 -0.000 0.000 0.277 66 E C -0.966 175.647 176.600 0.022 0.000 0.999 66 E CA -0.630 55.664 56.400 -0.178 0.000 0.827 66 E CB 0.777 30.207 29.700 -0.451 0.000 1.101 66 E HN 0.525 nan 8.360 nan 0.000 0.393 67 L N 2.976 124.282 121.223 0.139 0.000 2.319 67 L HA 0.280 4.620 4.340 -0.000 0.000 0.267 67 L C 1.354 178.323 176.870 0.166 0.000 1.011 67 L CA -0.416 54.523 54.840 0.166 0.000 0.818 67 L CB 1.506 43.655 42.059 0.150 0.000 1.316 67 L HN 0.694 nan 8.230 nan 0.000 0.432 68 E N 0.997 121.264 120.200 0.111 0.000 2.153 68 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 68 E C -0.298 176.281 176.600 -0.036 0.000 0.988 68 E CA 1.151 57.568 56.400 0.028 0.000 0.811 68 E CB 0.266 29.973 29.700 0.013 0.000 0.746 68 E HN 0.768 nan 8.360 nan 0.000 0.466 69 N N -3.350 115.359 118.700 0.016 0.000 2.825 69 N HA 0.099 4.839 4.740 -0.000 0.000 0.253 69 N C 0.100 175.657 175.510 0.079 0.000 1.426 69 N CA -0.293 52.760 53.050 0.005 0.000 0.851 69 N CB 0.889 39.368 38.487 -0.013 0.000 1.470 69 N HN -0.338 nan 8.380 nan 0.000 0.517 70 T N -0.676 113.923 114.554 0.075 0.000 2.699 70 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 70 T C 1.150 175.882 174.700 0.053 0.000 1.036 70 T CA 1.944 64.089 62.100 0.075 0.000 1.147 70 T CB -0.346 68.550 68.868 0.046 0.000 0.862 70 T HN 0.678 nan 8.240 nan 0.000 0.446 71 E N 0.228 120.449 120.200 0.036 0.000 2.051 71 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 71 E C 2.129 178.752 176.600 0.038 0.000 0.991 71 E CA 0.744 57.160 56.400 0.025 0.000 0.799 71 E CB -0.120 29.587 29.700 0.012 0.000 0.748 71 E HN 0.156 nan 8.360 nan 0.000 0.449 72 L N 1.239 122.498 121.223 0.061 0.000 2.010 72 L HA -0.278 4.062 4.340 -0.000 0.000 0.219 72 L C 2.516 179.491 176.870 0.174 0.000 1.077 72 L CA 2.301 57.209 54.840 0.113 0.000 0.773 72 L CB -1.552 40.585 42.059 0.129 0.000 0.892 72 L HN 0.252 nan 8.230 nan 0.000 0.436 73 A N -0.706 122.205 122.820 0.151 0.000 1.892 73 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 73 A C 2.060 179.717 177.584 0.121 0.000 1.188 73 A CA 2.141 54.268 52.037 0.151 0.000 0.631 73 A CB -0.700 18.352 19.000 0.086 0.000 0.822 73 A HN 0.582 nan 8.150 nan 0.000 0.447 74 N N 0.131 118.869 118.700 0.063 0.000 2.309 74 N HA -0.104 4.636 4.740 -0.000 0.000 0.182 74 N C 1.467 176.985 175.510 0.014 0.000 1.018 74 N CA 0.808 53.879 53.050 0.034 0.000 0.876 74 N CB -0.641 37.855 38.487 0.014 0.000 0.972 74 N HN 0.578 nan 8.380 nan 0.000 0.434 75 N N -0.318 118.362 118.700 -0.033 0.000 2.381 75 N HA -0.121 4.619 4.740 -0.000 0.000 0.182 75 N C 0.309 175.652 175.510 -0.277 0.000 1.025 75 N CA 0.884 53.827 53.050 -0.179 0.000 0.888 75 N CB 0.133 38.422 38.487 -0.330 0.000 0.965 75 N HN 0.327 nan 8.380 nan 0.000 0.438 76 Y N 0.174 120.564 120.300 0.151 0.000 2.445 76 Y HA 0.258 4.808 4.550 -0.000 0.000 0.247 76 Y C 0.516 176.517 175.900 0.168 0.000 1.129 76 Y CA -0.365 57.845 58.100 0.184 0.000 1.251 76 Y CB 0.318 38.835 38.460 0.095 0.000 1.176 76 Y HN -0.239 nan 8.280 nan 0.000 0.522 77 K N 0.926 121.441 120.400 0.192 0.000 2.472 77 K HA 0.183 4.503 4.320 -0.000 0.000 0.280 77 K C 1.266 177.919 176.600 0.090 0.000 1.028 77 K CA 1.192 57.539 56.287 0.100 0.000 1.045 77 K CB -0.042 32.485 32.500 0.044 0.000 0.902 77 K HN 0.531 nan 8.250 nan 0.000 0.478 78 G N 3.163 111.999 108.800 0.060 0.000 2.189 78 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.267 78 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.267 78 G C -0.141 174.822 174.900 0.104 0.000 0.975 78 G CA 0.806 45.940 45.100 0.056 0.000 0.644 78 G HN 0.609 nan 8.290 nan 0.000 0.537 79 K N 0.001 120.509 120.400 0.181 0.000 2.090 79 K HA 0.505 4.825 4.320 -0.000 0.000 0.249 79 K C 0.410 177.165 176.600 0.257 0.000 0.995 79 K CA -0.742 55.675 56.287 0.216 0.000 0.914 79 K CB 0.955 33.631 32.500 0.294 0.000 1.057 79 K HN 0.044 nan 8.250 nan 0.000 0.462 80 K N 2.138 122.672 120.400 0.224 0.000 2.349 80 K HA 0.126 4.446 4.320 -0.000 0.000 0.289 80 K C -0.661 176.094 176.600 0.259 0.000 1.064 80 K CA -0.256 56.154 56.287 0.205 0.000 0.947 80 K CB 0.334 32.920 32.500 0.144 0.000 1.007 80 K HN 0.427 nan 8.250 nan 0.000 0.478 81 V N 0.185 120.223 119.914 0.207 0.000 3.040 81 V HA 0.491 4.611 4.120 -0.000 0.000 0.312 81 V C -0.883 175.211 176.094 0.001 0.000 1.115 81 V CA -1.167 61.212 62.300 0.132 0.000 0.998 81 V CB 2.112 33.983 31.823 0.080 0.000 1.042 81 V HN 0.506 nan 8.190 nan 0.000 0.433 82 D N 2.484 122.859 120.400 -0.042 0.000 2.175 82 D HA 0.616 5.256 4.640 -0.000 0.000 0.248 82 D C -0.348 175.840 176.300 -0.187 0.000 1.047 82 D CA 0.051 54.000 54.000 -0.085 0.000 0.883 82 D CB 2.129 42.917 40.800 -0.020 0.000 1.180 82 D HN 0.603 nan 8.370 nan 0.000 0.438 83 I N 1.351 121.794 120.570 -0.213 0.000 2.474 83 I HA 0.440 4.610 4.170 -0.000 0.000 0.294 83 I C -0.894 175.157 176.117 -0.110 0.000 1.005 83 I CA -0.896 60.244 61.300 -0.267 0.000 1.113 83 I CB 1.532 39.292 38.000 -0.400 0.000 1.289 83 I HN 0.158 nan 8.210 nan 0.000 0.436 84 F N 4.227 124.032 119.950 -0.242 0.000 2.607 84 F HA 0.745 5.272 4.527 -0.000 0.000 0.322 84 F C -0.262 175.385 175.800 -0.255 0.000 1.176 84 F CA -0.267 57.602 58.000 -0.219 0.000 0.977 84 F CB 1.762 40.665 39.000 -0.162 0.000 1.242 84 F HN 0.546 nan 8.300 nan 0.000 0.465 85 G N 2.837 111.489 108.800 -0.246 0.000 2.441 85 G HA2 0.494 4.454 3.960 -0.000 0.000 0.294 85 G HA3 0.494 4.454 3.960 -0.000 0.000 0.294 85 G C -2.470 172.220 174.900 -0.350 0.000 1.393 85 G CA -0.705 44.283 45.100 -0.187 0.000 0.796 85 G HN 0.459 nan 8.290 nan 0.000 0.494 86 V N 2.911 122.707 119.914 -0.197 0.000 2.334 86 V HA 0.490 4.610 4.120 -0.000 0.000 0.281 86 V C -1.883 174.113 176.094 -0.163 0.000 1.016 86 V CA -1.235 60.960 62.300 -0.175 0.000 0.832 86 V CB 1.490 33.317 31.823 0.006 0.000 0.999 86 V HN 0.606 nan 8.190 nan 0.000 0.439 87 P HA 0.357 nan 4.420 nan 0.000 0.277 87 P C -1.468 175.584 177.300 -0.414 0.000 1.240 87 P CA -0.090 62.686 63.100 -0.539 0.000 0.798 87 P CB 0.993 32.151 31.700 -0.904 0.000 0.979 88 Y N -1.041 118.811 120.300 -0.747 0.000 2.665 88 Y HA 0.686 5.236 4.550 -0.000 0.000 0.336 88 Y C -0.121 175.132 175.900 -1.078 0.000 1.085 88 Y CA -1.015 56.690 58.100 -0.658 0.000 1.096 88 Y CB 0.480 38.843 38.460 -0.161 0.000 1.301 88 Y HN 0.209 nan 8.280 nan 0.000 0.493 89 F N -1.727 118.256 119.950 0.054 0.000 2.157 89 F HA 0.203 4.730 4.527 -0.000 0.000 0.277 89 F C -0.029 175.856 175.800 0.141 0.000 0.904 89 F CA -0.484 57.482 58.000 -0.056 0.000 1.121 89 F CB -0.415 38.571 39.000 -0.024 0.000 1.195 89 F HN 0.449 nan 8.300 nan 0.000 0.726 90 Y N 4.214 124.721 120.300 0.345 0.000 2.729 90 Y HA 0.241 4.791 4.550 -0.000 0.000 0.331 90 Y C 1.335 177.419 175.900 0.307 0.000 1.208 90 Y CA 0.702 58.964 58.100 0.270 0.000 1.521 90 Y CB -0.009 38.603 38.460 0.253 0.000 1.233 90 Y HN 0.498 nan 8.280 nan 0.000 0.539 91 T N 0.659 115.151 114.554 -0.103 0.000 6.412 91 T HA -0.294 4.056 4.350 -0.000 0.000 0.279 91 T C 0.203 174.925 174.700 0.037 0.000 2.177 91 T CA 0.489 62.510 62.100 -0.132 0.000 3.599 91 T CB -2.516 66.231 68.868 -0.202 0.000 1.259 91 T HN 1.089 nan 8.240 nan 0.000 1.146 92 c N 1.656 120.233 118.600 -0.039 0.000 2.648 92 c HA 0.689 5.259 4.570 -0.000 0.000 0.419 92 c C 0.643 174.527 174.090 -0.342 0.000 1.352 92 c CA -0.668 55.486 56.329 -0.291 0.000 1.816 92 c CB -1.109 41.090 42.510 -0.519 0.000 2.598 92 c HN 0.626 nan 8.230 nan 0.000 0.598 93 I N 6.926 127.285 120.570 -0.352 0.000 2.439 93 I HA 0.471 4.641 4.170 -0.000 0.000 0.283 93 I C -0.224 175.636 176.117 -0.430 0.000 1.023 93 I CA -0.026 60.996 61.300 -0.462 0.000 1.100 93 I CB 1.200 38.969 38.000 -0.386 0.000 1.238 93 I HN 0.709 nan 8.210 nan 0.000 0.445 94 I N 8.773 129.050 120.570 -0.488 0.000 2.603 94 I HA 0.431 4.601 4.170 -0.000 0.000 0.276 94 I C -2.644 173.247 176.117 -0.377 0.000 1.133 94 I CA -1.650 59.404 61.300 -0.409 0.000 1.070 94 I CB 1.576 39.418 38.000 -0.264 0.000 1.215 94 I HN 0.253 nan 8.210 nan 0.000 0.487 95 P HA 0.162 nan 4.420 nan 0.000 0.269 95 P C -0.771 176.434 177.300 -0.158 0.000 1.209 95 P CA -0.136 62.781 63.100 -0.305 0.000 0.776 95 P CB 0.579 32.028 31.700 -0.419 0.000 0.876 96 K N 0.808 121.167 120.400 -0.068 0.000 2.187 96 K HA 0.082 4.402 4.320 -0.000 0.000 0.247 96 K C 1.512 178.091 176.600 -0.035 0.000 1.019 96 K CA 0.092 56.358 56.287 -0.036 0.000 0.893 96 K CB 0.169 32.665 32.500 -0.008 0.000 1.025 96 K HN 0.435 nan 8.250 nan 0.000 0.500 97 S N 1.095 116.782 115.700 -0.021 0.000 2.356 97 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 97 S C 0.059 174.654 174.600 -0.009 0.000 1.032 97 S CA 0.864 59.055 58.200 -0.014 0.000 1.005 97 S CB -0.272 62.921 63.200 -0.011 0.000 0.867 97 S HN 0.623 nan 8.310 nan 0.000 0.449 105 G N 0.700 109.507 108.800 0.011 0.000 2.634 105 G HA2 0.470 4.430 3.960 -0.000 0.000 0.255 105 G HA3 0.470 4.430 3.960 -0.000 0.000 0.255 105 G C 0.085 174.997 174.900 0.020 0.000 1.205 105 G CA 0.420 45.500 45.100 -0.033 0.000 0.884 105 G HN 1.228 nan 8.290 nan 0.000 0.549 106 G N -1.965 106.854 108.800 0.032 0.000 2.512 106 G HA2 0.353 4.313 3.960 -0.000 0.000 0.181 106 G HA3 0.353 4.313 3.960 -0.000 0.000 0.181 106 G C -1.152 173.633 174.900 -0.191 0.000 1.173 106 G CA 0.319 45.464 45.100 0.075 0.000 0.988 106 G HN 1.396 nan 8.290 nan 0.000 0.485 107 C N 0.634 119.734 119.300 -0.334 0.000 2.345 107 C HA 0.845 5.304 4.460 -0.000 0.000 0.323 107 C C 0.306 174.930 174.990 -0.609 0.000 1.276 107 C CA -0.378 58.260 59.018 -0.634 0.000 1.543 107 C CB -0.691 26.725 27.740 -0.540 0.000 2.211 107 C HN 0.844 nan 8.230 nan 0.000 0.493 108 c N 6.823 124.878 118.600 -0.907 0.000 2.779 108 c HA 0.919 5.489 4.570 -0.000 0.000 0.314 108 c C -0.075 173.567 174.090 -0.746 0.000 1.231 108 c CA -0.423 55.387 56.329 -0.865 0.000 1.652 108 c CB 1.393 43.162 42.510 -1.234 0.000 2.198 108 c HN 1.057 nan 8.230 nan 0.000 0.483 109 M N 0.414 119.785 119.600 -0.382 0.000 3.331 109 M HA 0.637 5.117 4.480 -0.000 0.000 0.281 109 M C -2.123 174.116 176.300 -0.102 0.000 1.338 109 M CA -0.748 54.517 55.300 -0.059 0.000 0.827 109 M CB 1.489 34.003 32.600 -0.144 0.000 1.674 109 M HN 0.547 nan 8.290 nan 0.000 0.477 110 Y N 0.227 120.604 120.300 0.129 0.000 2.487 110 Y HA 0.676 5.225 4.550 -0.000 0.000 0.337 110 Y C 1.207 177.135 175.900 0.048 0.000 1.076 110 Y CA 0.674 58.837 58.100 0.105 0.000 1.115 110 Y CB 1.819 40.364 38.460 0.141 0.000 1.235 110 Y HN 1.079 nan 8.280 nan 0.000 0.468 111 G N 1.444 110.334 108.800 0.150 0.000 2.661 111 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.327 111 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.327 111 G C 1.075 175.926 174.900 -0.082 0.000 1.320 111 G CA 0.656 45.775 45.100 0.033 0.000 0.997 111 G HN 1.990 nan 8.290 nan 0.000 0.543 112 G N -2.270 106.464 108.800 -0.110 0.000 2.159 112 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.256 112 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.256 112 G C 0.291 175.043 174.900 -0.247 0.000 0.977 112 G CA 1.024 46.036 45.100 -0.146 0.000 0.652 112 G HN 1.356 nan 8.290 nan 0.000 0.531 113 L N 1.240 122.224 121.223 -0.399 0.000 2.325 113 L HA 0.792 5.132 4.340 -0.000 0.000 0.278 113 L C 0.719 177.255 176.870 -0.556 0.000 1.023 113 L CA -0.202 54.280 54.840 -0.597 0.000 0.811 113 L CB 2.079 43.500 42.059 -1.063 0.000 1.249 113 L HN 0.368 nan 8.230 nan 0.000 0.431 114 T N -1.900 112.427 114.554 -0.379 0.000 2.883 114 T HA 0.589 4.939 4.350 -0.000 0.000 0.296 114 T C -0.496 174.108 174.700 -0.159 0.000 1.117 114 T CA -0.749 61.196 62.100 -0.258 0.000 1.006 114 T CB 1.189 69.996 68.868 -0.103 0.000 1.191 114 T HN 0.044 nan 8.240 nan 0.000 0.508 115 F N 2.359 122.414 119.950 0.174 0.000 2.484 115 F HA 0.320 4.847 4.527 -0.000 0.000 0.360 115 F C 1.374 177.223 175.800 0.081 0.000 1.101 115 F CA -0.964 57.122 58.000 0.143 0.000 1.251 115 F CB 0.372 39.445 39.000 0.121 0.000 1.132 115 F HN 0.618 nan 8.300 nan 0.000 0.570 116 N N 2.036 120.900 118.700 0.274 0.000 2.420 116 N HA 0.073 4.813 4.740 -0.000 0.000 0.262 116 N C -0.259 175.337 175.510 0.143 0.000 1.144 116 N CA 0.177 53.323 53.050 0.159 0.000 0.952 116 N CB 0.835 39.396 38.487 0.123 0.000 1.081 116 N HN 0.783 nan 8.380 nan 0.000 0.480 117 S N 2.597 118.365 115.700 0.113 0.000 3.206 117 S HA 0.394 4.864 4.470 -0.000 0.000 0.261 117 S C 1.073 175.708 174.600 0.059 0.000 1.020 117 S CA -0.262 57.987 58.200 0.082 0.000 1.078 117 S CB 0.542 63.792 63.200 0.083 0.000 1.301 117 S HN 0.380 nan 8.310 nan 0.000 0.677 118 S N 0.274 116.003 115.700 0.048 0.000 2.315 118 S HA 0.141 4.611 4.470 -0.000 0.000 0.211 118 S C 0.943 175.567 174.600 0.040 0.000 1.029 118 S CA 0.999 59.223 58.200 0.040 0.000 0.956 118 S CB -0.981 62.238 63.200 0.032 0.000 0.918 118 S HN 0.800 nan 8.310 nan 0.000 0.470 119 E N -0.156 120.067 120.200 0.038 0.000 4.931 119 E HA -0.303 4.047 4.350 -0.000 0.000 0.176 119 E C 0.025 176.643 176.600 0.030 0.000 1.336 119 E CA 1.356 57.777 56.400 0.036 0.000 2.234 119 E CB -0.746 28.978 29.700 0.040 0.000 1.887 119 E HN 0.425 nan 8.360 nan 0.000 0.354 123 D N 3.242 123.655 120.400 0.022 0.000 2.458 123 D HA 0.073 4.713 4.640 -0.000 0.000 0.243 123 D C 0.096 176.403 176.300 0.012 0.000 1.146 123 D CA 0.551 54.564 54.000 0.021 0.000 0.877 123 D CB 0.839 41.656 40.800 0.028 0.000 1.176 123 D HN 0.064 nan 8.370 nan 0.000 0.461 124 K N 2.173 122.576 120.400 0.006 0.000 2.138 124 K HA 0.451 4.771 4.320 -0.000 0.000 0.263 124 K C -0.482 176.111 176.600 -0.012 0.000 0.965 124 K CA -1.050 55.234 56.287 -0.004 0.000 0.868 124 K CB 1.423 33.919 32.500 -0.006 0.000 1.083 124 K HN 0.144 nan 8.250 nan 0.000 0.443 125 L N 2.770 123.979 121.223 -0.023 0.000 2.309 125 L HA 0.517 4.857 4.340 -0.000 0.000 0.282 125 L C -0.086 176.745 176.870 -0.065 0.000 1.036 125 L CA -0.518 54.299 54.840 -0.038 0.000 0.806 125 L CB 0.870 42.906 42.059 -0.039 0.000 1.220 125 L HN 0.561 nan 8.230 nan 0.000 0.429 126 I N 1.206 121.720 120.570 -0.094 0.000 2.608 126 I HA 0.410 4.580 4.170 -0.000 0.000 0.295 126 I C -0.110 175.871 176.117 -0.227 0.000 1.049 126 I CA -0.491 60.728 61.300 -0.135 0.000 1.063 126 I CB 2.303 40.233 38.000 -0.115 0.000 1.248 126 I HN 0.428 nan 8.210 nan 0.000 0.424 127 T N 4.629 119.029 114.554 -0.256 0.000 2.837 127 T HA 0.460 4.810 4.350 -0.000 0.000 0.285 127 T C -0.339 174.073 174.700 -0.479 0.000 0.984 127 T CA -0.404 61.479 62.100 -0.361 0.000 1.049 127 T CB 1.467 70.174 68.868 -0.268 0.000 0.947 127 T HN 0.201 nan 8.240 nan 0.000 0.472 128 V N 4.648 124.105 119.914 -0.762 0.000 2.357 128 V HA 0.297 4.417 4.120 -0.000 0.000 0.284 128 V C 0.066 175.754 176.094 -0.678 0.000 1.018 128 V CA -0.833 60.974 62.300 -0.822 0.000 0.841 128 V CB 1.390 32.409 31.823 -1.340 0.000 0.991 128 V HN 0.822 nan 8.190 nan 0.000 0.437 129 Q N 3.444 122.954 119.800 -0.482 0.000 2.314 129 Q HA 0.468 4.808 4.340 -0.000 0.000 0.257 129 Q C -0.786 174.960 176.000 -0.424 0.000 0.975 129 Q CA -0.322 55.246 55.803 -0.392 0.000 0.933 129 Q CB 1.943 30.477 28.738 -0.340 0.000 1.195 129 Q HN 0.607 nan 8.270 nan 0.000 0.426 130 V N 2.743 122.473 119.914 -0.307 0.000 2.472 130 V HA 0.373 4.493 4.120 -0.000 0.000 0.290 130 V C 0.076 175.990 176.094 -0.300 0.000 1.037 130 V CA -0.514 61.607 62.300 -0.299 0.000 0.908 130 V CB 1.815 33.578 31.823 -0.100 0.000 0.985 130 V HN 0.718 nan 8.190 nan 0.000 0.454 131 T N 6.132 120.441 114.554 -0.409 0.000 2.792 131 T HA 0.690 5.040 4.350 -0.000 0.000 0.280 131 T C -0.455 174.162 174.700 -0.138 0.000 0.990 131 T CA -0.163 61.777 62.100 -0.267 0.000 0.960 131 T CB 0.925 69.582 68.868 -0.352 0.000 0.939 131 T HN 0.416 nan 8.240 nan 0.000 0.439 132 I N 2.286 122.839 120.570 -0.027 0.000 2.466 132 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 132 I C -0.370 175.799 176.117 0.086 0.000 1.026 132 I CA -0.848 60.484 61.300 0.052 0.000 1.078 132 I CB 1.782 39.862 38.000 0.134 0.000 1.249 132 I HN 0.598 nan 8.210 nan 0.000 0.429 133 D N 4.907 125.372 120.400 0.109 0.000 2.692 133 D HA -0.252 4.388 4.640 -0.000 0.000 0.233 133 D C 0.460 176.805 176.300 0.075 0.000 1.172 133 D CA 1.221 55.278 54.000 0.095 0.000 0.636 133 D CB -0.840 40.016 40.800 0.093 0.000 1.028 133 D HN 0.919 nan 8.370 nan 0.000 0.419 134 N N -1.825 116.927 118.700 0.085 0.000 2.936 134 N HA -0.250 4.490 4.740 -0.000 0.000 0.236 134 N C -0.263 175.281 175.510 0.057 0.000 0.930 134 N CA 1.279 54.378 53.050 0.082 0.000 0.966 134 N CB -0.373 38.152 38.487 0.062 0.000 1.090 134 N HN 0.360 nan 8.380 nan 0.000 0.592 135 R N 1.005 121.529 120.500 0.041 0.000 2.265 135 R HA 0.228 4.568 4.340 -0.000 0.000 0.328 135 R C -0.322 175.975 176.300 -0.005 0.000 0.969 135 R CA -0.534 55.578 56.100 0.021 0.000 0.832 135 R CB 1.117 31.430 30.300 0.023 0.000 1.139 135 R HN 0.088 nan 8.270 nan 0.000 0.457 136 Q N 2.447 122.233 119.800 -0.023 0.000 2.489 136 Q HA -0.001 4.339 4.340 -0.000 0.000 0.231 136 Q C -0.237 175.733 176.000 -0.050 0.000 1.273 136 Q CA 0.404 56.166 55.803 -0.067 0.000 0.898 136 Q CB 0.476 29.165 28.738 -0.080 0.000 1.545 136 Q HN 0.730 nan 8.270 nan 0.000 0.538 137 S N 3.170 118.847 115.700 -0.037 0.000 2.663 137 S HA 0.448 4.918 4.470 -0.000 0.000 0.243 137 S C 0.137 174.738 174.600 0.003 0.000 1.009 137 S CA -0.515 57.680 58.200 -0.009 0.000 0.988 137 S CB 0.332 63.541 63.200 0.015 0.000 0.896 137 S HN 0.506 nan 8.310 nan 0.000 0.502 138 L N -0.637 120.575 121.223 -0.019 0.000 2.789 138 L HA 0.664 5.004 4.340 -0.000 0.000 0.258 138 L C -1.269 175.576 176.870 -0.043 0.000 0.966 138 L CA -0.226 54.623 54.840 0.015 0.000 0.916 138 L CB 1.421 43.528 42.059 0.079 0.000 1.475 138 L HN 0.333 nan 8.230 nan 0.000 0.418 139 G N 1.524 110.300 108.800 -0.041 0.000 2.673 139 G HA2 0.727 4.687 3.960 -0.000 0.000 0.292 139 G HA3 0.727 4.687 3.960 -0.000 0.000 0.292 139 G C -1.975 172.813 174.900 -0.187 0.000 1.450 139 G CA -0.259 44.733 45.100 -0.181 0.000 0.837 139 G HN 0.905 nan 8.290 nan 0.000 0.505 140 F N -1.187 118.470 119.950 -0.489 0.000 2.744 140 F HA 0.818 5.345 4.527 -0.000 0.000 0.311 140 F C -0.415 175.070 175.800 -0.525 0.000 1.144 140 F CA -0.795 56.796 58.000 -0.682 0.000 0.938 140 F CB 1.388 39.394 39.000 -1.657 0.000 1.292 140 F HN 0.767 nan 8.300 nan 0.000 0.444 141 T N 0.946 115.296 114.554 -0.340 0.000 2.918 141 T HA 0.850 5.200 4.350 -0.000 0.000 0.286 141 T C -0.463 174.153 174.700 -0.140 0.000 1.026 141 T CA -0.590 61.331 62.100 -0.297 0.000 1.031 141 T CB 1.696 70.471 68.868 -0.154 0.000 1.046 141 T HN 1.153 nan 8.240 nan 0.000 0.479 142 I N -0.810 119.684 120.570 -0.128 0.000 2.846 142 I HA 0.829 4.999 4.170 -0.000 0.000 0.307 142 I C -0.556 175.561 176.117 0.001 0.000 1.053 142 I CA -0.926 60.382 61.300 0.013 0.000 1.050 142 I CB 2.450 40.482 38.000 0.054 0.000 1.239 142 I HN 0.802 nan 8.210 nan 0.000 0.439 143 T N 1.426 116.006 114.554 0.045 0.000 2.886 143 T HA 0.589 4.939 4.350 -0.000 0.000 0.292 143 T C -0.837 173.878 174.700 0.026 0.000 1.012 143 T CA -0.296 61.821 62.100 0.028 0.000 0.982 143 T CB 1.811 70.707 68.868 0.046 0.000 1.018 143 T HN 0.982 nan 8.240 nan 0.000 0.451 144 T N 2.494 117.048 114.554 0.000 0.000 2.900 144 T HA 0.484 4.834 4.350 -0.000 0.000 0.295 144 T C -0.176 174.525 174.700 0.000 0.000 1.044 144 T CA -0.785 61.304 62.100 -0.017 0.000 0.995 144 T CB 0.979 69.808 68.868 -0.064 0.000 1.072 144 T HN 0.758 nan 8.240 nan 0.000 0.473 145 N N 2.831 121.537 118.700 0.011 0.000 2.558 145 N HA 0.219 4.959 4.740 -0.000 0.000 0.281 145 N C -0.622 174.897 175.510 0.014 0.000 1.219 145 N CA -0.493 52.568 53.050 0.018 0.000 0.942 145 N CB -0.053 38.453 38.487 0.032 0.000 1.241 145 N HN 0.473 nan 8.380 nan 0.000 0.511 146 K N 0.018 120.418 120.400 -0.000 0.000 2.324 146 K HA 0.304 4.624 4.320 -0.000 0.000 0.253 146 K C -0.004 176.601 176.600 0.009 0.000 0.932 146 K CA -0.656 55.635 56.287 0.006 0.000 0.799 146 K CB 1.729 34.223 32.500 -0.011 0.000 1.154 146 K HN -0.070 nan 8.250 nan 0.000 0.425 147 N N 0.977 119.691 118.700 0.022 0.000 2.135 147 N HA -0.018 4.721 4.740 -0.000 0.000 0.186 147 N C -0.088 175.438 175.510 0.027 0.000 1.027 147 N CA 1.098 54.162 53.050 0.024 0.000 0.849 147 N CB 0.189 38.695 38.487 0.031 0.000 1.002 147 N HN 0.312 nan 8.380 nan 0.000 0.425 148 M N 1.146 120.767 119.600 0.036 0.000 2.113 148 M HA 0.342 4.822 4.480 -0.000 0.000 0.352 148 M C -0.764 175.543 176.300 0.011 0.000 1.170 148 M CA -0.634 54.687 55.300 0.036 0.000 1.053 148 M CB 1.154 33.792 32.600 0.063 0.000 1.601 148 M HN -0.183 nan 8.290 nan 0.000 0.459 149 V N 4.113 124.024 119.914 -0.004 0.000 2.789 149 V HA 0.654 4.774 4.120 -0.000 0.000 0.311 149 V C -0.066 176.001 176.094 -0.045 0.000 1.073 149 V CA -0.512 61.764 62.300 -0.040 0.000 0.921 149 V CB 2.401 34.194 31.823 -0.050 0.000 1.009 149 V HN 1.009 nan 8.190 nan 0.000 0.426 150 T N 4.489 118.995 114.554 -0.079 0.000 2.918 150 T HA 0.239 4.589 4.350 -0.000 0.000 0.302 150 T C 1.392 176.053 174.700 -0.067 0.000 1.045 150 T CA -0.467 61.591 62.100 -0.070 0.000 1.114 150 T CB 0.756 69.568 68.868 -0.092 0.000 0.965 150 T HN 0.490 nan 8.240 nan 0.000 0.540 151 I N 1.165 121.706 120.570 -0.048 0.000 2.248 151 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 151 I C 2.699 178.803 176.117 -0.023 0.000 1.107 151 I CA 1.635 62.881 61.300 -0.091 0.000 1.373 151 I CB -1.249 36.676 38.000 -0.125 0.000 1.055 151 I HN 0.886 nan 8.210 nan 0.000 0.418 152 Q N 0.502 120.242 119.800 -0.100 0.000 2.077 152 Q HA -0.283 4.057 4.340 -0.000 0.000 0.206 152 Q C 2.212 178.145 176.000 -0.111 0.000 0.989 152 Q CA 2.265 57.846 55.803 -0.370 0.000 0.853 152 Q CB -0.049 28.345 28.738 -0.573 0.000 0.907 152 Q HN 0.543 nan 8.270 nan 0.000 0.418 153 E N -0.128 119.972 120.200 -0.167 0.000 2.077 153 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 153 E C 2.063 178.577 176.600 -0.143 0.000 0.989 153 E CA 1.049 57.175 56.400 -0.456 0.000 0.800 153 E CB -0.085 29.122 29.700 -0.821 0.000 0.746 153 E HN 0.396 nan 8.360 nan 0.000 0.452 154 L N 0.685 121.907 121.223 -0.002 0.000 2.056 154 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 154 L C 2.476 179.549 176.870 0.337 0.000 1.078 154 L CA 1.312 56.253 54.840 0.168 0.000 0.749 154 L CB -0.526 41.695 42.059 0.270 0.000 0.901 154 L HN 0.231 nan 8.230 nan 0.000 0.433 155 D N -0.359 120.311 120.400 0.449 0.000 2.084 155 D HA -0.269 4.371 4.640 -0.000 0.000 0.194 155 D C 2.088 178.672 176.300 0.472 0.000 0.990 155 D CA 1.306 55.656 54.000 0.583 0.000 0.826 155 D CB -0.170 41.061 40.800 0.717 0.000 0.971 155 D HN 0.273 nan 8.370 nan 0.000 0.453 156 Y N 1.450 121.999 120.300 0.416 0.000 2.040 156 Y HA -0.269 4.281 4.550 -0.000 0.000 0.275 156 Y C 2.109 178.295 175.900 0.475 0.000 1.171 156 Y CA 2.405 60.830 58.100 0.543 0.000 1.123 156 Y CB -0.184 38.568 38.460 0.486 0.000 0.963 156 Y HN -0.072 nan 8.280 nan 0.000 0.493 157 K N -0.087 120.548 120.400 0.391 0.000 2.097 157 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 157 K C 2.343 179.131 176.600 0.312 0.000 1.049 157 K CA 1.087 57.555 56.287 0.301 0.000 0.933 157 K CB -0.390 32.294 32.500 0.305 0.000 0.717 157 K HN 0.434 nan 8.250 nan 0.000 0.442 158 A N 1.674 124.682 122.820 0.314 0.000 1.930 158 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 158 A C 2.012 179.763 177.584 0.279 0.000 1.175 158 A CA 1.105 53.386 52.037 0.407 0.000 0.627 158 A CB -0.254 18.917 19.000 0.285 0.000 0.815 158 A HN 0.182 nan 8.150 nan 0.000 0.443 159 R N -1.837 118.750 120.500 0.146 0.000 2.119 159 R HA -0.064 4.276 4.340 -0.000 0.000 0.222 159 R C 2.145 178.475 176.300 0.049 0.000 1.088 159 R CA 1.225 57.326 56.100 0.002 0.000 0.984 159 R CB -0.473 29.647 30.300 -0.301 0.000 0.884 159 R HN 0.777 nan 8.270 nan 0.000 0.447 160 H N -0.027 119.004 119.070 -0.064 0.000 2.319 160 H HA -0.213 4.343 4.556 -0.000 0.000 0.299 160 H C 1.821 177.147 175.328 -0.003 0.000 1.092 160 H CA 2.152 58.150 56.048 -0.083 0.000 1.302 160 H CB -0.298 29.312 29.762 -0.254 0.000 1.373 160 H HN 0.267 nan 8.280 nan 0.000 0.497 161 W N 0.695 121.877 121.300 -0.196 0.000 2.333 161 W HA -0.189 4.471 4.660 -0.000 0.000 0.316 161 W C 2.085 178.321 176.519 -0.471 0.000 1.215 161 W CA 1.945 59.053 57.345 -0.394 0.000 1.278 161 W CB -0.491 28.581 29.460 -0.645 0.000 1.154 161 W HN 0.244 nan 8.180 nan 0.000 0.486 162 L N -0.338 120.815 121.223 -0.117 0.000 2.201 162 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 162 L C 2.327 179.070 176.870 -0.211 0.000 1.105 162 L CA 1.580 56.326 54.840 -0.156 0.000 0.775 162 L CB -0.930 41.076 42.059 -0.089 0.000 0.913 162 L HN -0.075 nan 8.230 nan 0.000 0.440 163 T N -1.145 113.299 114.554 -0.184 0.000 2.896 163 T HA -0.146 4.204 4.350 -0.000 0.000 0.263 163 T C 1.971 176.549 174.700 -0.202 0.000 1.050 163 T CA 0.957 62.992 62.100 -0.109 0.000 1.140 163 T CB 0.061 68.974 68.868 0.074 0.000 0.877 163 T HN 0.199 nan 8.240 nan 0.000 0.457 164 K N 0.362 120.532 120.400 -0.383 0.000 2.103 164 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 164 K C 2.121 178.471 176.600 -0.417 0.000 1.052 164 K CA 0.898 56.946 56.287 -0.399 0.000 0.945 164 K CB 0.223 32.401 32.500 -0.538 0.000 0.722 164 K HN 0.141 nan 8.250 nan 0.000 0.443 165 E N -0.495 119.336 120.200 -0.615 0.000 2.372 165 E HA 0.035 4.385 4.350 -0.000 0.000 0.201 165 E C 0.747 177.095 176.600 -0.421 0.000 0.938 165 E CA 0.531 56.516 56.400 -0.691 0.000 0.944 165 E CB 0.773 29.586 29.700 -1.479 0.000 0.937 165 E HN 0.014 nan 8.360 nan 0.000 0.495 166 K N 0.498 120.727 120.400 -0.284 0.000 2.536 166 K HA 0.204 4.524 4.320 -0.000 0.000 0.203 166 K C -0.291 176.332 176.600 0.038 0.000 1.063 166 K CA -0.211 56.042 56.287 -0.056 0.000 1.063 166 K CB 1.118 33.670 32.500 0.087 0.000 0.843 166 K HN -0.037 nan 8.250 nan 0.000 0.521 167 K N 0.974 121.352 120.400 -0.037 0.000 3.035 167 K HA -0.203 4.117 4.320 -0.000 0.000 0.262 167 K C 1.009 177.668 176.600 0.099 0.000 1.024 167 K CA 0.246 56.538 56.287 0.009 0.000 0.748 167 K CB -1.370 31.109 32.500 -0.035 0.000 1.247 167 K HN 0.050 nan 8.250 nan 0.000 0.482 168 L N -0.041 121.222 121.223 0.067 0.000 2.013 168 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 168 L C 0.350 177.117 176.870 -0.171 0.000 1.073 168 L CA 1.911 56.712 54.840 -0.065 0.000 0.753 168 L CB -0.020 41.782 42.059 -0.427 0.000 0.890 168 L HN 0.262 nan 8.230 nan 0.000 0.432 169 Y N 0.027 120.413 120.300 0.144 0.000 2.338 169 Y HA 0.539 5.089 4.550 -0.000 0.000 0.333 169 Y C -0.003 175.956 175.900 0.098 0.000 0.968 169 Y CA -1.241 56.939 58.100 0.132 0.000 1.123 169 Y CB 1.059 39.562 38.460 0.071 0.000 1.165 169 Y HN 0.138 nan 8.280 nan 0.000 0.452 170 E N 1.841 122.187 120.200 0.243 0.000 2.299 170 E HA 0.238 4.588 4.350 -0.000 0.000 0.260 170 E C 0.134 176.846 176.600 0.186 0.000 0.944 170 E CA -0.916 55.597 56.400 0.188 0.000 0.815 170 E CB 1.588 31.373 29.700 0.143 0.000 1.252 170 E HN 0.538 nan 8.360 nan 0.000 0.418 171 F N 1.518 121.509 119.950 0.069 0.000 2.085 171 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 171 F C 1.312 177.150 175.800 0.064 0.000 1.096 171 F CA 2.227 60.260 58.000 0.054 0.000 1.227 171 F CB 0.232 39.254 39.000 0.036 0.000 0.983 171 F HN 0.432 nan 8.300 nan 0.000 0.482 172 D N -0.142 120.366 120.400 0.180 0.000 2.891 172 D HA 0.402 5.042 4.640 -0.000 0.000 0.312 172 D C 0.190 176.547 176.300 0.094 0.000 1.354 172 D CA 0.733 54.790 54.000 0.095 0.000 0.838 172 D CB 0.115 41.038 40.800 0.205 0.000 1.117 172 D HN 0.474 nan 8.370 nan 0.000 0.473 173 G N -0.521 108.338 108.800 0.099 0.000 2.384 173 G HA2 0.356 4.316 3.960 -0.000 0.000 0.150 173 G HA3 0.356 4.316 3.960 -0.000 0.000 0.150 173 G C -1.094 173.886 174.900 0.133 0.000 1.269 173 G CA 0.003 45.163 45.100 0.100 0.000 1.094 173 G HN 0.586 nan 8.290 nan 0.000 0.467 174 S N -1.982 113.770 115.700 0.086 0.000 2.611 174 S HA 0.672 5.142 4.470 -0.000 0.000 0.270 174 S C 0.881 175.462 174.600 -0.032 0.000 1.131 174 S CA 0.843 59.106 58.200 0.105 0.000 0.826 174 S CB 0.873 64.213 63.200 0.233 0.000 1.095 174 S HN 2.310 nan 8.310 nan 0.000 0.461 175 A N 0.921 123.648 122.820 -0.156 0.000 2.168 175 A HA 0.392 4.712 4.320 -0.000 0.000 0.215 175 A C 0.159 177.308 177.584 -0.724 0.000 1.152 175 A CA 0.798 52.527 52.037 -0.515 0.000 0.716 175 A CB -0.612 17.901 19.000 -0.811 0.000 0.794 175 A HN 0.565 nan 8.150 nan 0.000 0.465 176 F N -2.725 117.224 119.950 -0.001 0.000 2.618 176 F HA 0.536 5.063 4.527 -0.000 0.000 0.332 176 F C 1.174 176.861 175.800 -0.188 0.000 1.061 176 F CA -0.641 57.340 58.000 -0.032 0.000 0.974 176 F CB 1.365 40.407 39.000 0.071 0.000 1.310 176 F HN 0.014 nan 8.300 nan 0.000 0.491 177 E N 0.483 120.659 120.200 -0.039 0.000 2.307 177 E HA 0.146 4.496 4.350 -0.000 0.000 0.195 177 E C -0.462 175.899 176.600 -0.398 0.000 0.975 177 E CA 0.602 56.845 56.400 -0.263 0.000 0.878 177 E CB 0.398 29.932 29.700 -0.278 0.000 0.845 177 E HN 0.544 nan 8.360 nan 0.000 0.488 178 S N -2.415 113.170 115.700 -0.192 0.000 2.611 178 S HA 0.775 5.245 4.470 -0.000 0.000 0.270 178 S C -0.102 174.729 174.600 0.384 0.000 1.131 178 S CA -0.627 57.604 58.200 0.051 0.000 0.826 178 S CB 1.263 64.502 63.200 0.065 0.000 1.095 178 S HN 0.515 nan 8.310 nan 0.000 0.461 179 G N 0.002 109.110 108.800 0.514 0.000 2.337 179 G HA2 0.531 4.491 3.960 -0.000 0.000 0.298 179 G HA3 0.531 4.491 3.960 -0.000 0.000 0.298 179 G C -1.905 173.226 174.900 0.384 0.000 1.335 179 G CA -0.084 45.236 45.100 0.367 0.000 0.875 179 G HN 2.065 nan 8.290 nan 0.000 0.579 180 Y N -1.429 118.932 120.300 0.103 0.000 2.615 180 Y HA 0.852 5.402 4.550 -0.000 0.000 0.341 180 Y C -1.000 174.986 175.900 0.144 0.000 1.089 180 Y CA -1.891 56.295 58.100 0.143 0.000 1.049 180 Y CB 1.696 40.204 38.460 0.079 0.000 1.296 180 Y HN 0.818 nan 8.280 nan 0.000 0.470 181 I N 2.877 123.610 120.570 0.271 0.000 2.406 181 I HA 0.502 4.672 4.170 -0.000 0.000 0.290 181 I C -1.207 174.989 176.117 0.131 0.000 0.999 181 I CA -0.835 60.496 61.300 0.051 0.000 1.124 181 I CB 1.223 39.270 38.000 0.078 0.000 1.289 181 I HN 0.818 nan 8.210 nan 0.000 0.441 182 K N 7.147 127.489 120.400 -0.098 0.000 2.292 182 K HA 0.503 4.823 4.320 -0.000 0.000 0.257 182 K C -1.945 174.415 176.600 -0.400 0.000 0.940 182 K CA -0.506 55.779 56.287 -0.005 0.000 0.811 182 K CB 1.280 33.885 32.500 0.175 0.000 1.120 182 K HN 0.504 nan 8.250 nan 0.000 0.428 183 F N 1.442 121.116 119.950 -0.459 0.000 2.482 183 F HA 0.340 4.867 4.527 -0.000 0.000 0.331 183 F C -0.128 175.355 175.800 -0.528 0.000 1.115 183 F CA -0.638 57.020 58.000 -0.570 0.000 0.955 183 F CB 2.538 40.992 39.000 -0.911 0.000 1.136 183 F HN 0.308 nan 8.300 nan 0.000 0.452 184 T N 2.636 117.117 114.554 -0.123 0.000 2.840 184 T HA 0.294 4.644 4.350 -0.000 0.000 0.287 184 T C -0.468 174.231 174.700 -0.003 0.000 0.991 184 T CA -0.846 61.216 62.100 -0.062 0.000 0.964 184 T CB 1.142 69.983 68.868 -0.045 0.000 0.954 184 T HN 0.482 nan 8.240 nan 0.000 0.438 185 E N 1.528 121.753 120.200 0.042 0.000 2.314 185 E HA 0.209 4.559 4.350 -0.000 0.000 0.262 185 E C 1.240 177.865 176.600 0.041 0.000 1.093 185 E CA -0.681 55.758 56.400 0.065 0.000 0.908 185 E CB 1.244 31.010 29.700 0.110 0.000 1.091 185 E HN 0.572 nan 8.360 nan 0.000 0.425 186 K N 1.841 122.262 120.400 0.036 0.000 2.127 186 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 186 K C 1.276 177.890 176.600 0.024 0.000 1.047 186 K CA 2.162 58.463 56.287 0.024 0.000 0.927 186 K CB -0.122 32.391 32.500 0.022 0.000 0.716 186 K HN 0.445 nan 8.250 nan 0.000 0.450 187 N N 0.420 119.140 118.700 0.033 0.000 2.521 187 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 187 N C -0.621 174.909 175.510 0.033 0.000 1.146 187 N CA 1.179 54.248 53.050 0.032 0.000 0.893 187 N CB -0.600 37.909 38.487 0.036 0.000 0.975 187 N HN 0.444 nan 8.380 nan 0.000 0.451 188 N N -1.934 116.786 118.700 0.034 0.000 2.850 188 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 188 N C -0.990 174.549 175.510 0.050 0.000 1.060 188 N CA 0.878 53.948 53.050 0.033 0.000 0.825 188 N CB -1.687 36.814 38.487 0.024 0.000 1.132 188 N HN 0.658 nan 8.380 nan 0.000 0.564 189 T N -1.363 113.234 114.554 0.071 0.000 2.899 189 T HA 0.679 5.029 4.350 -0.000 0.000 0.284 189 T C 0.376 175.153 174.700 0.128 0.000 1.004 189 T CA 0.205 62.367 62.100 0.102 0.000 1.043 189 T CB 2.144 71.080 68.868 0.112 0.000 1.013 189 T HN 0.315 nan 8.240 nan 0.000 0.518 190 S N 0.628 116.429 115.700 0.169 0.000 2.615 190 S HA 0.845 5.315 4.470 -0.000 0.000 0.269 190 S C -1.382 173.357 174.600 0.232 0.000 1.161 190 S CA -1.145 57.112 58.200 0.096 0.000 0.817 190 S CB 1.237 64.457 63.200 0.033 0.000 1.131 190 S HN 1.497 nan 8.310 nan 0.000 0.467 191 F N -2.237 117.771 119.950 0.098 0.000 2.770 191 F HA 0.880 5.407 4.527 -0.000 0.000 0.313 191 F C -1.619 174.207 175.800 0.044 0.000 1.154 191 F CA -1.219 56.766 58.000 -0.024 0.000 0.923 191 F CB 0.475 39.359 39.000 -0.194 0.000 1.301 191 F HN 0.972 nan 8.300 nan 0.000 0.449 192 W N -0.103 121.217 121.300 0.033 0.000 3.018 192 W HA 0.826 5.486 4.660 -0.000 0.000 0.352 192 W C -2.694 173.818 176.519 -0.012 0.000 1.230 192 W CA -2.032 55.292 57.345 -0.034 0.000 1.162 192 W CB 1.330 30.884 29.460 0.157 0.000 1.483 192 W HN 0.668 nan 8.180 nan 0.000 0.584 193 F N 1.233 121.569 119.950 0.643 0.000 2.574 193 F HA 0.129 4.656 4.527 -0.000 0.000 0.313 193 F C 0.237 176.346 175.800 0.514 0.000 1.130 193 F CA -1.033 57.180 58.000 0.355 0.000 0.936 193 F CB 2.052 41.191 39.000 0.233 0.000 1.219 193 F HN 0.112 nan 8.300 nan 0.000 0.445 194 D N 3.356 124.138 120.400 0.637 0.000 2.425 194 D HA 0.111 4.751 4.640 -0.000 0.000 0.247 194 D C 0.812 177.294 176.300 0.304 0.000 1.147 194 D CA 0.309 54.605 54.000 0.493 0.000 0.879 194 D CB 1.333 42.378 40.800 0.408 0.000 1.179 194 D HN 0.578 nan 8.370 nan 0.000 0.456 195 L N 3.263 124.606 121.223 0.200 0.000 2.395 195 L HA 0.021 4.361 4.340 -0.000 0.000 0.218 195 L C 0.473 177.234 176.870 -0.182 0.000 1.130 195 L CA 0.463 55.241 54.840 -0.103 0.000 0.826 195 L CB -0.151 41.598 42.059 -0.517 0.000 0.941 195 L HN 0.271 nan 8.230 nan 0.000 0.451 196 F N -0.467 119.689 119.950 0.342 0.000 2.507 196 F HA 0.464 4.990 4.527 -0.000 0.000 0.327 196 F C -1.996 173.976 175.800 0.287 0.000 1.068 196 F CA -2.937 55.253 58.000 0.317 0.000 0.965 196 F CB 0.559 39.675 39.000 0.193 0.000 1.192 196 F HN -0.315 nan 8.300 nan 0.000 0.476 197 P HA 0.041 nan 4.420 nan 0.000 0.269 197 P C -1.003 176.420 177.300 0.205 0.000 1.209 197 P CA -0.383 62.868 63.100 0.251 0.000 0.776 197 P CB 0.708 32.299 31.700 -0.182 0.000 0.876 198 K N 1.961 122.502 120.400 0.235 0.000 2.484 198 K HA -0.090 4.230 4.320 -0.000 0.000 0.280 198 K C 1.838 178.638 176.600 0.334 0.000 1.013 198 K CA 0.217 56.637 56.287 0.222 0.000 1.029 198 K CB 0.372 32.961 32.500 0.147 0.000 0.902 198 K HN 0.451 nan 8.250 nan 0.000 0.481 199 K N 1.847 122.423 120.400 0.294 0.000 2.160 199 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 199 K C 0.524 177.252 176.600 0.214 0.000 1.047 199 K CA 1.719 58.193 56.287 0.312 0.000 0.930 199 K CB 0.049 32.655 32.500 0.177 0.000 0.720 199 K HN 0.432 nan 8.250 nan 0.000 0.450 200 E N 0.600 120.899 120.200 0.164 0.000 2.511 200 E HA -0.005 4.345 4.350 -0.000 0.000 0.196 200 E C 0.100 176.771 176.600 0.120 0.000 1.066 200 E CA 0.178 56.639 56.400 0.102 0.000 0.871 200 E CB 0.125 29.867 29.700 0.071 0.000 0.863 200 E HN 0.146 nan 8.360 nan 0.000 0.520 201 L N 1.166 122.533 121.223 0.240 0.000 2.796 201 L HA 0.185 4.524 4.340 -0.000 0.000 0.235 201 L C -1.065 175.992 176.870 0.312 0.000 1.344 201 L CA -0.351 54.633 54.840 0.240 0.000 1.245 201 L CB -0.021 42.205 42.059 0.279 0.000 1.556 201 L HN -0.235 nan 8.230 nan 0.000 0.423 202 V N 1.729 121.726 119.914 0.138 0.000 2.525 202 V HA 0.481 4.601 4.120 -0.000 0.000 0.299 202 V C -1.798 174.337 176.094 0.069 0.000 1.034 202 V CA -1.394 60.949 62.300 0.073 0.000 0.863 202 V CB 1.447 33.214 31.823 -0.094 0.000 0.999 202 V HN 0.367 nan 8.190 nan 0.000 0.423 203 P HA 0.120 nan 4.420 nan 0.000 0.269 203 P C -0.505 176.951 177.300 0.260 0.000 1.217 203 P CA -0.324 62.879 63.100 0.172 0.000 0.783 203 P CB 0.314 32.142 31.700 0.213 0.000 0.898 204 F N 1.899 121.955 119.950 0.176 0.000 2.519 204 F HA 0.107 4.634 4.527 -0.000 0.000 0.375 204 F C -0.093 175.803 175.800 0.159 0.000 1.084 204 F CA -0.127 57.974 58.000 0.169 0.000 1.147 204 F CB 0.056 39.129 39.000 0.123 0.000 1.088 204 F HN -0.077 nan 8.300 nan 0.000 0.555 205 V N 10.588 130.214 119.914 -0.480 0.000 2.320 205 V HA 0.139 4.259 4.120 -0.000 0.000 0.265 205 V C -1.508 174.024 176.094 -0.937 0.000 1.048 205 V CA -1.216 60.734 62.300 -0.583 0.000 0.865 205 V CB 1.008 32.511 31.823 -0.535 0.000 1.043 205 V HN 0.651 nan 8.190 nan 0.000 0.474 206 P HA -0.189 nan 4.420 nan 0.000 0.215 206 P C 1.550 178.408 177.300 -0.736 0.000 1.153 206 P CA 1.352 64.047 63.100 -0.676 0.000 0.853 206 P CB -0.030 31.478 31.700 -0.320 0.000 0.788 207 Y N 0.730 120.535 120.300 -0.824 0.000 2.384 207 Y HA -0.086 4.463 4.550 -0.000 0.000 0.289 207 Y C 1.372 177.044 175.900 -0.380 0.000 1.152 207 Y CA 1.125 58.874 58.100 -0.585 0.000 1.258 207 Y CB -1.464 36.842 38.460 -0.257 0.000 0.979 207 Y HN -0.097 nan 8.280 nan 0.000 0.549 208 K N -0.962 118.965 120.400 -0.789 0.000 2.426 208 K HA 0.059 4.379 4.320 -0.000 0.000 0.193 208 K C 1.137 177.505 176.600 -0.386 0.000 1.028 208 K CA 0.551 56.511 56.287 -0.545 0.000 1.047 208 K CB -0.125 32.037 32.500 -0.563 0.000 0.821 208 K HN 0.397 nan 8.250 nan 0.000 0.513 209 F N 0.530 120.159 119.950 -0.536 0.000 2.343 209 F HA 0.139 4.666 4.527 -0.000 0.000 0.286 209 F C 1.341 176.882 175.800 -0.431 0.000 1.057 209 F CA 0.393 58.171 58.000 -0.371 0.000 1.365 209 F CB 0.309 39.187 39.000 -0.203 0.000 1.114 209 F HN -0.202 nan 8.300 nan 0.000 0.545 210 L N 1.446 122.528 121.223 -0.234 0.000 2.622 210 L HA -0.111 4.229 4.340 -0.000 0.000 0.233 210 L C 1.613 177.999 176.870 -0.807 0.000 1.156 210 L CA 0.536 55.162 54.840 -0.356 0.000 0.866 210 L CB -0.872 41.212 42.059 0.041 0.000 0.980 210 L HN 0.308 nan 8.230 nan 0.000 0.448 211 N N 1.528 119.647 118.700 -0.968 0.000 2.494 211 N HA -0.180 4.560 4.740 -0.000 0.000 0.182 211 N C 1.645 176.699 175.510 -0.760 0.000 1.076 211 N CA 1.002 53.296 53.050 -1.260 0.000 0.908 211 N CB -0.584 37.381 38.487 -0.869 0.000 0.967 211 N HN 0.607 nan 8.380 nan 0.000 0.449 212 I N -3.022 117.100 120.570 -0.746 0.000 2.657 212 I HA -0.184 3.986 4.170 -0.000 0.000 0.261 212 I C 0.841 176.676 176.117 -0.470 0.000 1.212 212 I CA 1.090 61.993 61.300 -0.660 0.000 1.453 212 I CB -0.560 36.812 38.000 -1.046 0.000 1.092 212 I HN -0.173 nan 8.210 nan 0.000 0.452 213 Y N 2.135 122.257 120.300 -0.296 0.000 2.523 213 Y HA 0.322 4.872 4.550 -0.000 0.000 0.279 213 Y C 2.638 178.536 175.900 -0.004 0.000 1.139 213 Y CA -0.002 58.036 58.100 -0.103 0.000 1.296 213 Y CB -1.022 37.435 38.460 -0.006 0.000 1.045 213 Y HN 0.173 nan 8.280 nan 0.000 0.538 214 G N 0.781 109.639 108.800 0.096 0.000 2.499 214 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.221 214 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.221 214 G C 1.118 176.084 174.900 0.110 0.000 1.109 214 G CA 1.316 46.545 45.100 0.216 0.000 0.749 214 G HN 0.503 nan 8.290 nan 0.000 0.568 215 D N -0.352 120.069 120.400 0.035 0.000 2.371 215 D HA -0.076 4.564 4.640 -0.000 0.000 0.221 215 D C 1.056 177.376 176.300 0.033 0.000 0.986 215 D CA 0.143 54.149 54.000 0.011 0.000 0.899 215 D CB -0.991 39.779 40.800 -0.051 0.000 0.902 215 D HN 0.329 nan 8.370 nan 0.000 0.530 216 N N -0.338 118.395 118.700 0.054 0.000 2.707 216 N HA -0.277 4.463 4.740 -0.000 0.000 0.253 216 N C -0.648 174.867 175.510 0.009 0.000 0.998 216 N CA 0.658 53.722 53.050 0.023 0.000 0.751 216 N CB -0.848 37.642 38.487 0.006 0.000 0.920 216 N HN 0.391 nan 8.380 nan 0.000 0.539 217 K N -0.025 120.371 120.400 -0.007 0.000 2.382 217 K HA 0.354 4.674 4.320 -0.000 0.000 0.275 217 K C -0.667 175.924 176.600 -0.015 0.000 1.009 217 K CA -0.193 56.072 56.287 -0.035 0.000 0.970 217 K CB 0.740 33.171 32.500 -0.115 0.000 0.934 217 K HN 0.042 nan 8.250 nan 0.000 0.479 218 V N 5.561 125.476 119.914 0.002 0.000 2.638 218 V HA 0.474 4.594 4.120 -0.000 0.000 0.306 218 V C -0.736 175.379 176.094 0.035 0.000 1.052 218 V CA -0.702 61.605 62.300 0.012 0.000 0.885 218 V CB 1.674 33.511 31.823 0.025 0.000 0.999 218 V HN 0.718 nan 8.190 nan 0.000 0.424 219 V N 0.650 120.587 119.914 0.039 0.000 3.160 219 V HA 0.723 4.843 4.120 -0.000 0.000 0.310 219 V C -0.856 175.266 176.094 0.047 0.000 1.181 219 V CA -0.974 61.361 62.300 0.059 0.000 1.047 219 V CB 2.220 34.096 31.823 0.088 0.000 1.068 219 V HN 0.744 nan 8.190 nan 0.000 0.441 220 D N 1.249 121.678 120.400 0.049 0.000 2.336 220 D HA 0.322 4.962 4.640 -0.000 0.000 0.249 220 D C 1.406 177.725 176.300 0.031 0.000 1.213 220 D CA 0.657 54.680 54.000 0.037 0.000 0.870 220 D CB 1.590 42.412 40.800 0.036 0.000 1.076 220 D HN 0.834 nan 8.370 nan 0.000 0.483 221 S N 3.564 119.276 115.700 0.021 0.000 2.419 221 S HA -0.202 4.268 4.470 -0.000 0.000 0.233 221 S C 1.611 176.212 174.600 0.001 0.000 1.016 221 S CA 0.745 58.951 58.200 0.010 0.000 0.974 221 S CB -0.129 63.071 63.200 0.000 0.000 0.786 221 S HN 0.487 nan 8.310 nan 0.000 0.492 222 K N 1.338 121.741 120.400 0.005 0.000 2.148 222 K HA -0.000 4.320 4.320 -0.000 0.000 0.204 222 K C 2.312 178.908 176.600 -0.006 0.000 1.050 222 K CA 1.449 57.735 56.287 -0.002 0.000 0.942 222 K CB -0.096 32.406 32.500 0.003 0.000 0.724 222 K HN 0.656 nan 8.250 nan 0.000 0.446 223 S N -0.411 115.291 115.700 0.003 0.000 2.549 223 S HA 0.117 4.587 4.470 -0.000 0.000 0.225 223 S C 0.578 175.177 174.600 -0.002 0.000 1.039 223 S CA -0.595 57.604 58.200 -0.001 0.000 0.942 223 S CB -0.057 63.148 63.200 0.008 0.000 0.881 223 S HN 0.096 nan 8.310 nan 0.000 0.503 224 I N 3.327 123.904 120.570 0.012 0.000 2.775 224 I HA 0.169 4.338 4.170 -0.000 0.000 0.290 224 I C 0.144 176.248 176.117 -0.022 0.000 1.203 224 I CA 0.237 61.553 61.300 0.028 0.000 1.433 224 I CB 0.377 38.425 38.000 0.080 0.000 1.354 224 I HN 0.152 nan 8.210 nan 0.000 0.579 225 K N 7.945 128.320 120.400 -0.042 0.000 2.138 225 K HA 0.552 4.872 4.320 -0.000 0.000 0.263 225 K C -1.229 175.255 176.600 -0.194 0.000 0.965 225 K CA -0.689 55.532 56.287 -0.109 0.000 0.868 225 K CB 0.982 33.426 32.500 -0.093 0.000 1.083 225 K HN 0.654 nan 8.250 nan 0.000 0.443 226 M N 3.425 122.851 119.600 -0.291 0.000 2.204 226 M HA 0.279 4.759 4.480 -0.000 0.000 0.293 226 M C -1.266 174.754 176.300 -0.467 0.000 0.994 226 M CA -0.413 54.599 55.300 -0.479 0.000 0.925 226 M CB 2.166 34.481 32.600 -0.475 0.000 1.577 226 M HN 0.451 nan 8.290 nan 0.000 0.439 227 E N 2.486 122.392 120.200 -0.490 0.000 2.256 227 E HA 0.609 4.959 4.350 -0.000 0.000 0.268 227 E C -1.400 174.857 176.600 -0.571 0.000 0.877 227 E CA -0.829 55.274 56.400 -0.495 0.000 0.757 227 E CB 3.425 32.929 29.700 -0.327 0.000 1.183 227 E HN 0.312 nan 8.360 nan 0.000 0.418 228 V N 3.333 122.831 119.914 -0.694 0.000 2.555 228 V HA 0.465 4.585 4.120 -0.000 0.000 0.302 228 V C -0.996 174.585 176.094 -0.856 0.000 1.038 228 V CA -0.704 61.248 62.300 -0.580 0.000 0.887 228 V CB 0.870 32.483 31.823 -0.350 0.000 0.991 228 V HN 0.529 nan 8.190 nan 0.000 0.434 229 F N 4.982 124.556 119.950 -0.627 0.000 2.467 229 F HA 0.751 5.277 4.527 -0.000 0.000 0.336 229 F C -0.132 175.460 175.800 -0.347 0.000 1.123 229 F CA -0.512 57.169 58.000 -0.532 0.000 0.964 229 F CB 1.560 40.103 39.000 -0.762 0.000 1.136 229 F HN 0.171 nan 8.300 nan 0.000 0.447 230 L N 3.401 124.557 121.223 -0.112 0.000 2.333 230 L HA 0.596 4.936 4.340 -0.000 0.000 0.263 230 L C -0.934 175.975 176.870 0.065 0.000 1.014 230 L CA -0.935 53.831 54.840 -0.124 0.000 0.820 230 L CB 2.263 43.954 42.059 -0.613 0.000 1.352 230 L HN 0.499 nan 8.230 nan 0.000 0.421 231 N N 0.184 118.983 118.700 0.166 0.000 2.352 231 N HA 0.368 5.108 4.740 -0.000 0.000 0.291 231 N C -0.682 174.979 175.510 0.251 0.000 1.040 231 N CA -0.453 52.707 53.050 0.183 0.000 0.864 231 N CB 2.356 40.914 38.487 0.118 0.000 1.440 231 N HN 0.693 nan 8.380 nan 0.000 0.483 232 T N -1.838 112.856 114.554 0.233 0.000 2.788 232 T HA 0.232 4.582 4.350 -0.000 0.000 0.280 232 T C 0.653 175.415 174.700 0.103 0.000 0.984 232 T CA -0.168 62.023 62.100 0.151 0.000 0.972 232 T CB 0.896 69.811 68.868 0.077 0.000 1.039 232 T HN 0.465 nan 8.240 nan 0.000 0.530 233 H N 0.000 119.070 119.070 -0.000 0.000 2.539 233 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 233 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 233 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 233 H HN 0.000 nan 8.280 nan 0.000 0.496