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 1r52_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSTFGKLFRV TTYGESHCKS VGCIVDGVPP GMSLTEADIQ PQLTRRRXXX DATA SEQUENCE XXXXXXXXXX DRVEIQSGTE FGKTLGTPIA MMIKXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXETI GRVASGAIAE KFLAQNSNVE DATA SEQUENCE IVAFVTQIGE IKMNRDSFDP EFQHLLNTIT REKVDSMGPI RCPDASVAGL DATA SEQUENCE MVKEIEKYRG NKDSIGGVVT CVVRNLPTGL GEPCFDKLEA MLAHAMLSIP DATA SEQUENCE ASKGFEIGSG FQGVSVPGSK HNDPFYFXXX XXXXXTKTNN SGGVQGGISN DATA SEQUENCE GENIYFSVPF KSVXXXXXXX XXXXXXXXXX XXXXXXRHDP AVTPRAIPIV DATA SEQUENCE EAMTALVLAD ALLIQKARDF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.647 32.600 0.079 0.000 1.302 2 S N -0.208 115.540 115.700 0.079 0.000 2.559 2 S HA 0.203 4.859 4.470 0.310 0.000 0.226 2 S C -0.085 174.584 174.600 0.114 0.000 1.000 2 S CA -0.178 58.076 58.200 0.090 0.000 0.948 2 S CB 0.333 63.581 63.200 0.079 0.000 0.870 2 S HN 0.706 nan 8.310 nan 0.000 0.497 3 T N 2.354 116.977 114.554 0.114 0.000 2.829 3 T HA 0.566 5.102 4.350 0.310 0.000 0.282 3 T C -1.238 173.580 174.700 0.198 0.000 0.990 3 T CA -0.241 61.934 62.100 0.124 0.000 1.028 3 T CB 0.853 69.758 68.868 0.061 0.000 0.951 3 T HN 0.236 nan 8.240 nan 0.000 0.460 4 F N 2.362 122.350 119.950 0.063 0.000 2.507 4 F HA 0.638 5.358 4.527 0.320 0.000 0.328 4 F C 0.344 176.194 175.800 0.084 0.000 1.136 4 F CA 0.301 58.352 58.000 0.085 0.000 0.930 4 F CB 0.918 39.980 39.000 0.103 0.000 1.166 4 F HN 0.934 nan 8.300 nan 0.000 0.436 5 G N 4.683 113.151 108.800 -0.554 0.000 2.555 5 G HA2 -0.142 4.003 3.960 0.310 0.000 0.686 5 G HA3 -0.142 4.003 3.960 0.310 0.000 0.686 5 G C -0.711 174.069 174.900 -0.200 0.000 1.275 5 G CA -0.225 44.621 45.100 -0.424 0.000 0.871 5 G HN 0.926 nan 8.290 nan 0.000 0.603 6 K N -0.873 119.445 120.400 -0.137 0.000 2.216 6 K HA 0.470 4.976 4.320 0.310 0.000 0.207 6 K C 2.237 178.813 176.600 -0.039 0.000 1.041 6 K CA 0.708 56.942 56.287 -0.088 0.000 0.966 6 K CB -0.082 32.366 32.500 -0.087 0.000 0.955 6 K HN 0.401 nan 8.250 nan 0.000 0.468 7 L N -0.769 120.452 121.223 -0.003 0.000 2.445 7 L HA 0.241 4.767 4.340 0.310 0.000 0.207 7 L C 0.365 177.245 176.870 0.016 0.000 1.053 7 L CA -0.191 54.652 54.840 0.005 0.000 0.841 7 L CB 0.295 42.367 42.059 0.021 0.000 1.074 7 L HN 0.033 nan 8.230 nan 0.000 0.479 8 F N 2.382 122.291 119.950 -0.068 0.000 2.377 8 F HA 0.343 5.065 4.527 0.324 0.000 0.360 8 F C 0.564 176.354 175.800 -0.016 0.000 1.147 8 F CA -0.481 57.481 58.000 -0.063 0.000 1.170 8 F CB 0.104 39.071 39.000 -0.053 0.000 1.339 8 F HN -0.147 nan 8.300 nan 0.000 0.552 9 R N 3.501 123.953 120.500 -0.079 0.000 2.540 9 R HA 0.710 5.235 4.340 0.310 0.000 0.287 9 R C -1.408 174.915 176.300 0.039 0.000 0.980 9 R CA -1.015 55.098 56.100 0.022 0.000 0.966 9 R CB 2.362 32.643 30.300 -0.030 0.000 1.106 9 R HN 0.409 nan 8.270 nan 0.000 0.480 10 V N 1.784 121.791 119.914 0.155 0.000 2.638 10 V HA 0.525 4.831 4.120 0.310 0.000 0.306 10 V C -1.164 175.008 176.094 0.130 0.000 1.052 10 V CA -0.166 62.216 62.300 0.136 0.000 0.885 10 V CB 2.345 34.284 31.823 0.193 0.000 0.999 10 V HN 0.768 nan 8.190 nan 0.000 0.424 11 T N 4.975 119.585 114.554 0.092 0.000 2.841 11 T HA 0.747 5.283 4.350 0.310 0.000 0.283 11 T C -0.320 174.449 174.700 0.115 0.000 1.000 11 T CA -0.296 61.861 62.100 0.095 0.000 0.977 11 T CB 1.640 70.547 68.868 0.066 0.000 0.979 11 T HN 1.024 nan 8.240 nan 0.000 0.446 12 T N 0.230 114.857 114.554 0.121 0.000 2.907 12 T HA 0.845 5.381 4.350 0.310 0.000 0.290 12 T C -1.352 173.463 174.700 0.193 0.000 1.066 12 T CA -1.028 61.145 62.100 0.123 0.000 1.012 12 T CB 1.635 70.527 68.868 0.040 0.000 1.184 12 T HN 0.766 nan 8.240 nan 0.000 0.522 13 Y N -2.208 118.092 120.300 -0.000 0.000 2.558 13 Y HA 0.724 5.461 4.550 0.312 0.000 0.333 13 Y C -0.673 175.214 175.900 -0.021 0.000 1.125 13 Y CA -0.866 57.228 58.100 -0.009 0.000 1.039 13 Y CB 1.192 39.645 38.460 -0.011 0.000 1.331 13 Y HN 1.310 nan 8.280 nan 0.000 0.456 14 G N 2.682 111.484 108.800 0.003 0.000 2.046 14 G HA2 0.285 4.431 3.960 0.310 0.000 0.245 14 G HA3 0.285 4.431 3.960 0.310 0.000 0.245 14 G C -0.860 173.993 174.900 -0.080 0.000 1.723 14 G CA -0.676 44.352 45.100 -0.120 0.000 0.909 14 G HN 0.541 nan 8.290 nan 0.000 0.737 15 E N 0.786 120.914 120.200 -0.119 0.000 2.065 15 E HA 0.190 4.726 4.350 0.310 0.000 0.191 15 E C 2.029 178.522 176.600 -0.178 0.000 0.960 15 E CA 1.846 58.136 56.400 -0.183 0.000 0.824 15 E CB 0.215 29.671 29.700 -0.407 0.000 0.793 15 E HN 1.534 nan 8.360 nan 0.000 0.459 16 S N -0.458 115.111 115.700 -0.219 0.000 1.323 16 S HA -0.218 4.438 4.470 0.310 0.000 0.253 16 S C 1.570 176.112 174.600 -0.096 0.000 0.554 16 S CA 0.736 58.866 58.200 -0.116 0.000 0.911 16 S CB -1.683 61.494 63.200 -0.039 0.000 0.720 16 S HN 0.373 nan 8.310 nan 0.000 0.488 17 H N 1.718 120.794 119.070 0.008 0.000 2.489 17 H HA 0.429 5.171 4.556 0.311 0.000 0.295 17 H C 1.130 176.467 175.328 0.015 0.000 1.082 17 H CA 0.980 57.034 56.048 0.010 0.000 1.295 17 H CB -0.976 28.792 29.762 0.010 0.000 1.380 17 H HN 0.766 nan 8.280 nan 0.000 0.548 18 C N 1.541 120.643 119.300 -0.331 0.000 2.500 18 C HA 0.244 4.890 4.460 0.310 0.000 0.367 18 C C 0.475 175.440 174.990 -0.041 0.000 1.283 18 C CA -0.717 58.217 59.018 -0.140 0.000 2.456 18 C CB 0.602 28.213 27.740 -0.215 0.000 2.457 18 C HN 0.561 nan 8.230 nan 0.000 0.632 19 K N 2.383 122.788 120.400 0.008 0.000 2.292 19 K HA 0.380 4.886 4.320 0.310 0.000 0.290 19 K C 0.071 176.685 176.600 0.023 0.000 1.083 19 K CA 0.644 56.941 56.287 0.017 0.000 0.918 19 K CB 0.490 33.008 32.500 0.030 0.000 1.089 19 K HN 1.027 nan 8.250 nan 0.000 0.473 20 S N -0.108 115.593 115.700 0.002 0.000 3.162 20 S HA -0.111 4.545 4.470 0.310 0.000 0.837 20 S C -0.681 173.888 174.600 -0.051 0.000 1.008 20 S CA -0.529 57.672 58.200 0.002 0.000 1.262 20 S CB -1.053 62.184 63.200 0.063 0.000 0.884 20 S HN 0.880 nan 8.310 nan 0.000 0.257 21 V N -0.226 119.573 119.914 -0.193 0.000 3.087 21 V HA 1.076 5.382 4.120 0.310 0.000 0.306 21 V C 0.484 176.140 176.094 -0.729 0.000 1.187 21 V CA 0.531 62.489 62.300 -0.571 0.000 0.999 21 V CB 1.283 32.883 31.823 -0.372 0.000 1.049 21 V HN 2.668 nan 8.190 nan 0.000 0.431 22 G N 0.603 108.547 108.800 -1.426 0.000 2.677 22 G HA2 0.844 4.990 3.960 0.310 0.000 0.283 22 G HA3 0.844 4.990 3.960 0.310 0.000 0.283 22 G C -0.624 174.141 174.900 -0.225 0.000 1.221 22 G CA 0.165 44.942 45.100 -0.537 0.000 0.851 22 G HN 2.343 nan 8.290 nan 0.000 0.504 23 C N -1.517 117.857 119.300 0.122 0.000 3.275 23 C HA 0.751 5.397 4.460 0.310 0.000 0.345 23 C C -1.229 173.836 174.990 0.126 0.000 1.257 23 C CA -1.112 57.996 59.018 0.150 0.000 1.203 23 C CB 0.380 28.156 27.740 0.059 0.000 1.492 23 C HN 0.845 nan 8.230 nan 0.000 0.484 24 I N 2.177 122.801 120.570 0.091 0.000 2.382 24 I HA 0.516 4.871 4.170 0.310 0.000 0.286 24 I C -0.326 175.791 176.117 0.000 0.000 1.002 24 I CA -0.590 60.730 61.300 0.034 0.000 1.135 24 I CB 1.849 39.858 38.000 0.016 0.000 1.288 24 I HN 0.617 nan 8.210 nan 0.000 0.448 25 V N 5.071 124.962 119.914 -0.038 0.000 2.432 25 V HA 0.340 4.646 4.120 0.310 0.000 0.275 25 V C -0.364 175.612 176.094 -0.198 0.000 1.043 25 V CA -0.231 61.996 62.300 -0.121 0.000 0.925 25 V CB 1.559 33.298 31.823 -0.139 0.000 0.985 25 V HN 0.641 nan 8.190 nan 0.000 0.466 26 D N 2.495 122.743 120.400 -0.254 0.000 2.527 26 D HA 0.641 5.467 4.640 0.310 0.000 0.233 26 D C 0.726 176.812 176.300 -0.356 0.000 1.063 26 D CA 0.601 54.459 54.000 -0.238 0.000 0.880 26 D CB 2.032 42.748 40.800 -0.139 0.000 1.457 26 D HN 0.737 nan 8.370 nan 0.000 0.475 27 G N 1.002 109.622 108.800 -0.300 0.000 2.217 27 G HA2 -0.217 3.929 3.960 0.310 0.000 0.246 27 G HA3 -0.217 3.929 3.960 0.310 0.000 0.246 27 G C 0.186 174.842 174.900 -0.408 0.000 0.990 27 G CA 0.182 45.086 45.100 -0.326 0.000 0.627 27 G HN 0.655 nan 8.290 nan 0.000 0.522 28 V N 4.028 123.653 119.914 -0.482 0.000 2.529 28 V HA 0.326 4.632 4.120 0.310 0.000 0.292 28 V C -0.701 175.273 176.094 -0.201 0.000 1.028 28 V CA -0.587 61.492 62.300 -0.369 0.000 1.074 28 V CB 0.690 32.361 31.823 -0.254 0.000 0.958 28 V HN 0.364 nan 8.190 nan 0.000 0.481 29 P HA 0.201 nan 4.420 nan 0.000 0.269 29 P C -2.658 174.635 177.300 -0.012 0.000 1.209 29 P CA -1.377 61.689 63.100 -0.056 0.000 0.776 29 P CB 0.172 31.886 31.700 0.024 0.000 0.876 30 P HA 0.217 nan 4.420 nan 0.000 0.279 30 P C 0.644 177.966 177.300 0.037 0.000 1.239 30 P CA 0.585 63.690 63.100 0.008 0.000 0.789 30 P CB 0.873 32.574 31.700 0.001 0.000 0.933 31 G N 2.615 111.441 108.800 0.043 0.000 1.676 31 G HA2 -0.189 3.957 3.960 0.310 0.000 0.199 31 G HA3 -0.189 3.957 3.960 0.310 0.000 0.199 31 G C 0.027 174.967 174.900 0.067 0.000 1.990 31 G CA -0.114 45.021 45.100 0.058 0.000 1.393 31 G HN 0.627 nan 8.290 nan 0.000 0.449 32 M N 2.248 121.901 119.600 0.088 0.000 2.142 32 M HA 0.010 4.676 4.480 0.310 0.000 0.529 32 M C 0.342 176.687 176.300 0.076 0.000 1.242 32 M CA 0.629 55.988 55.300 0.098 0.000 0.604 32 M CB -0.100 32.584 32.600 0.139 0.000 1.931 32 M HN 0.501 nan 8.290 nan 0.000 0.576 33 S N 5.505 121.248 115.700 0.070 0.000 2.533 33 S HA 0.451 5.107 4.470 0.310 0.000 0.282 33 S C -0.479 174.158 174.600 0.062 0.000 1.304 33 S CA -0.537 57.700 58.200 0.062 0.000 1.063 33 S CB 0.713 63.946 63.200 0.055 0.000 0.881 33 S HN 0.546 nan 8.310 nan 0.000 0.493 34 L N 4.000 125.255 121.223 0.053 0.000 2.639 34 L HA 0.485 5.010 4.340 0.310 0.000 0.264 34 L C -0.280 176.614 176.870 0.040 0.000 0.948 34 L CA 0.087 54.957 54.840 0.050 0.000 0.912 34 L CB 1.707 43.797 42.059 0.051 0.000 1.294 34 L HN 0.806 nan 8.230 nan 0.000 0.412 35 T N -0.600 113.977 114.554 0.039 0.000 2.907 35 T HA 0.509 5.045 4.350 0.310 0.000 0.290 35 T C 0.732 175.451 174.700 0.030 0.000 1.066 35 T CA -0.523 61.596 62.100 0.032 0.000 1.012 35 T CB 1.536 70.424 68.868 0.033 0.000 1.184 35 T HN 0.460 nan 8.240 nan 0.000 0.522 36 E N 0.455 120.671 120.200 0.025 0.000 2.284 36 E HA -0.071 4.465 4.350 0.310 0.000 0.200 36 E C 2.181 178.795 176.600 0.023 0.000 1.008 36 E CA 1.557 57.971 56.400 0.023 0.000 0.829 36 E CB -0.663 29.049 29.700 0.019 0.000 0.744 36 E HN 0.744 nan 8.360 nan 0.000 0.491 37 A N 1.117 123.952 122.820 0.024 0.000 1.972 37 A HA -0.219 4.287 4.320 0.310 0.000 0.219 37 A C 1.611 179.210 177.584 0.025 0.000 1.169 37 A CA 1.622 53.673 52.037 0.023 0.000 0.635 37 A CB -0.292 18.722 19.000 0.023 0.000 0.810 37 A HN 0.145 nan 8.150 nan 0.000 0.446 38 D N -0.668 119.751 120.400 0.031 0.000 2.264 38 D HA -0.065 4.761 4.640 0.310 0.000 0.208 38 D C 1.493 177.815 176.300 0.037 0.000 0.966 38 D CA 1.119 55.141 54.000 0.037 0.000 0.864 38 D CB 0.019 40.847 40.800 0.048 0.000 0.933 38 D HN 0.491 nan 8.370 nan 0.000 0.499 39 I N 0.026 120.616 120.570 0.033 0.000 2.947 39 I HA -0.117 4.239 4.170 0.310 0.000 0.263 39 I C 2.247 178.377 176.117 0.021 0.000 1.130 39 I CA 0.265 61.584 61.300 0.031 0.000 1.448 39 I CB -0.074 37.944 38.000 0.031 0.000 1.222 39 I HN -0.268 nan 8.210 nan 0.000 0.453 40 Q N 1.566 121.376 119.800 0.017 0.000 2.118 40 Q HA -0.195 4.331 4.340 0.310 0.000 0.211 40 Q C -0.799 175.206 176.000 0.010 0.000 0.998 40 Q CA 2.465 58.275 55.803 0.011 0.000 0.872 40 Q CB -1.495 27.250 28.738 0.011 0.000 0.925 40 Q HN 0.285 nan 8.270 nan 0.000 0.414 41 P HA -0.201 nan 4.420 nan 0.000 0.213 41 P C 1.074 178.379 177.300 0.009 0.000 1.170 41 P CA 1.447 64.553 63.100 0.010 0.000 0.902 41 P CB -0.133 31.574 31.700 0.012 0.000 0.789 42 Q N -0.437 119.371 119.800 0.012 0.000 2.135 42 Q HA -0.100 4.426 4.340 0.310 0.000 0.204 42 Q C 2.483 178.486 176.000 0.005 0.000 0.981 42 Q CA 1.161 56.971 55.803 0.011 0.000 0.856 42 Q CB -0.929 27.820 28.738 0.017 0.000 0.902 42 Q HN 0.371 nan 8.270 nan 0.000 0.425 43 L N -0.227 120.998 121.223 0.004 0.000 2.083 43 L HA -0.181 4.345 4.340 0.310 0.000 0.209 43 L C 2.350 179.217 176.870 -0.005 0.000 1.083 43 L CA 1.394 56.233 54.840 -0.003 0.000 0.752 43 L CB -0.727 41.330 42.059 -0.003 0.000 0.899 43 L HN 0.169 nan 8.230 nan 0.000 0.433 44 T N -0.694 113.859 114.554 -0.002 0.000 2.788 44 T HA -0.177 4.359 4.350 0.310 0.000 0.268 44 T C 1.917 176.614 174.700 -0.005 0.000 1.044 44 T CA 1.135 63.233 62.100 -0.003 0.000 1.139 44 T CB -0.178 68.690 68.868 0.000 0.000 0.867 44 T HN 0.274 nan 8.240 nan 0.000 0.454 45 R N 0.766 121.264 120.500 -0.003 0.000 2.316 45 R HA 0.027 4.553 4.340 0.310 0.000 0.202 45 R C 2.538 178.831 176.300 -0.012 0.000 1.029 45 R CA 0.571 56.668 56.100 -0.005 0.000 1.018 45 R CB -0.021 30.279 30.300 -0.001 0.000 0.888 45 R HN 0.511 nan 8.270 nan 0.000 0.471 46 R N 0.334 120.826 120.500 -0.014 0.000 2.128 46 R HA 0.065 4.590 4.340 0.310 0.000 0.211 46 R C 0.597 176.884 176.300 -0.022 0.000 1.067 46 R CA -0.009 56.078 56.100 -0.022 0.000 1.010 46 R CB -0.034 30.252 30.300 -0.023 0.000 0.922 46 R HN -0.047 nan 8.270 nan 0.000 0.457 62 R N -0.012 120.485 120.500 -0.005 0.000 2.641 62 R HA 0.615 5.140 4.340 0.310 0.000 0.269 62 R C 0.115 176.414 176.300 -0.001 0.000 1.074 62 R CA -0.329 55.771 56.100 -0.000 0.000 1.133 62 R CB 1.385 31.687 30.300 0.003 0.000 1.029 62 R HN -0.088 nan 8.270 nan 0.000 0.488 63 V N 1.859 121.775 119.914 0.003 0.000 2.680 63 V HA 0.281 4.587 4.120 0.310 0.000 0.309 63 V C -0.475 175.625 176.094 0.011 0.000 1.052 63 V CA -0.771 61.532 62.300 0.005 0.000 0.908 63 V CB 1.817 33.644 31.823 0.007 0.000 1.001 63 V HN 0.882 nan 8.190 nan 0.000 0.431 64 E N 4.171 124.380 120.200 0.014 0.000 2.246 64 E HA 0.584 5.120 4.350 0.310 0.000 0.266 64 E C -1.162 175.448 176.600 0.017 0.000 0.880 64 E CA -0.801 55.608 56.400 0.016 0.000 0.762 64 E CB 2.116 31.826 29.700 0.015 0.000 1.180 64 E HN 0.548 nan 8.360 nan 0.000 0.416 65 I N 3.197 123.776 120.570 0.014 0.000 2.598 65 I HA -0.106 4.250 4.170 0.310 0.000 0.284 65 I C 1.073 177.193 176.117 0.005 0.000 1.140 65 I CA 0.460 61.766 61.300 0.010 0.000 1.420 65 I CB 0.618 38.622 38.000 0.007 0.000 1.387 65 I HN 0.666 nan 8.210 nan 0.000 0.553 66 Q N 4.354 124.157 119.800 0.004 0.000 2.281 66 Q HA 0.150 4.676 4.340 0.310 0.000 0.215 66 Q C -0.006 175.984 176.000 -0.016 0.000 0.867 66 Q CA 0.029 55.831 55.803 -0.002 0.000 0.940 66 Q CB 0.833 29.575 28.738 0.007 0.000 1.111 66 Q HN 0.875 nan 8.270 nan 0.000 0.513 67 S N -3.030 112.657 115.700 -0.021 0.000 2.655 67 S HA 0.563 5.218 4.470 0.310 0.000 0.266 67 S C 0.490 175.065 174.600 -0.042 0.000 1.149 67 S CA -0.214 57.964 58.200 -0.036 0.000 0.818 67 S CB 1.027 64.206 63.200 -0.036 0.000 1.130 67 S HN 0.270 nan 8.310 nan 0.000 0.476 68 G N 0.153 108.920 108.800 -0.054 0.000 2.179 68 G HA2 -0.111 4.035 3.960 0.310 0.000 0.260 68 G HA3 -0.111 4.035 3.960 0.310 0.000 0.260 68 G C 0.215 175.080 174.900 -0.058 0.000 0.977 68 G CA 0.968 46.033 45.100 -0.057 0.000 0.641 68 G HN 2.105 nan 8.290 nan 0.000 0.533 69 T N -2.532 111.982 114.554 -0.066 0.000 2.900 69 T HA 0.725 5.261 4.350 0.310 0.000 0.295 69 T C -0.967 173.649 174.700 -0.140 0.000 1.044 69 T CA -0.103 61.953 62.100 -0.074 0.000 0.995 69 T CB 3.089 71.933 68.868 -0.039 0.000 1.072 69 T HN 0.540 nan 8.240 nan 0.000 0.473 70 E N 1.564 121.646 120.200 -0.197 0.000 2.287 70 E HA 0.481 5.017 4.350 0.310 0.000 0.274 70 E C -1.061 175.312 176.600 -0.377 0.000 0.896 70 E CA -0.958 55.168 56.400 -0.457 0.000 0.788 70 E CB 0.619 29.922 29.700 -0.662 0.000 1.244 70 E HN 0.611 nan 8.360 nan 0.000 0.408 71 F N 2.748 122.703 119.950 0.008 0.000 3.043 71 F HA -0.185 4.528 4.527 0.310 0.000 0.290 71 F C 0.984 176.791 175.800 0.012 0.000 0.844 71 F CA 1.163 59.168 58.000 0.009 0.000 1.184 71 F CB -1.988 37.017 39.000 0.008 0.000 1.246 71 F HN 0.840 nan 8.300 nan 0.000 0.536 72 G N -0.513 108.353 108.800 0.111 0.000 2.147 72 G HA2 -0.297 3.848 3.960 0.310 0.000 0.244 72 G HA3 -0.297 3.848 3.960 0.310 0.000 0.244 72 G C 0.241 175.181 174.900 0.066 0.000 1.005 72 G CA 0.389 45.535 45.100 0.077 0.000 0.713 72 G HN 0.562 nan 8.290 nan 0.000 0.515 73 K N 0.039 120.471 120.400 0.053 0.000 2.443 73 K HA 0.597 5.103 4.320 0.310 0.000 0.251 73 K C 0.307 176.914 176.600 0.013 0.000 0.972 73 K CA -0.236 56.079 56.287 0.048 0.000 0.833 73 K CB 1.650 34.195 32.500 0.075 0.000 1.317 73 K HN 0.266 nan 8.250 nan 0.000 0.441 74 T N -0.547 114.018 114.554 0.019 0.000 2.869 74 T HA 0.249 4.785 4.350 0.310 0.000 0.295 74 T C 1.218 175.908 174.700 -0.016 0.000 0.987 74 T CA -0.530 61.569 62.100 -0.003 0.000 1.109 74 T CB 0.381 69.252 68.868 0.005 0.000 0.932 74 T HN 0.434 nan 8.240 nan 0.000 0.518 75 L N 2.077 123.276 121.223 -0.041 0.000 2.558 75 L HA 0.292 4.818 4.340 0.310 0.000 0.225 75 L C 2.123 178.969 176.870 -0.041 0.000 1.128 75 L CA 0.380 55.192 54.840 -0.046 0.000 0.868 75 L CB -0.586 41.433 42.059 -0.067 0.000 1.006 75 L HN 1.164 nan 8.230 nan 0.000 0.454 76 G N 0.669 109.441 108.800 -0.047 0.000 2.147 76 G HA2 -0.277 3.868 3.960 0.310 0.000 0.244 76 G HA3 -0.277 3.868 3.960 0.310 0.000 0.244 76 G C 0.306 175.163 174.900 -0.072 0.000 1.005 76 G CA 0.446 45.511 45.100 -0.059 0.000 0.713 76 G HN 0.397 nan 8.290 nan 0.000 0.515 77 T N -2.395 112.116 114.554 -0.072 0.000 2.927 77 T HA 0.713 5.249 4.350 0.310 0.000 0.286 77 T C -2.873 171.777 174.700 -0.084 0.000 1.040 77 T CA -2.000 60.057 62.100 -0.073 0.000 1.010 77 T CB 2.390 71.222 68.868 -0.060 0.000 1.177 77 T HN -0.028 nan 8.240 nan 0.000 0.546 78 P HA 0.192 nan 4.420 nan 0.000 0.261 78 P C -0.787 176.474 177.300 -0.066 0.000 1.183 78 P CA 0.222 63.275 63.100 -0.079 0.000 0.761 78 P CB 0.016 31.679 31.700 -0.062 0.000 0.785 79 I N 2.613 123.142 120.570 -0.068 0.000 2.330 79 I HA 0.477 4.833 4.170 0.310 0.000 0.289 79 I C 0.360 176.465 176.117 -0.020 0.000 1.001 79 I CA -0.672 60.602 61.300 -0.044 0.000 1.193 79 I CB 1.417 39.389 38.000 -0.047 0.000 1.345 79 I HN 0.268 nan 8.210 nan 0.000 0.461 80 A N 8.168 130.985 122.820 -0.004 0.000 2.288 80 A HA 0.867 5.373 4.320 0.310 0.000 0.320 80 A C -0.488 177.119 177.584 0.038 0.000 1.217 80 A CA -0.549 51.503 52.037 0.024 0.000 0.840 80 A CB 0.912 19.925 19.000 0.020 0.000 1.179 80 A HN 0.750 nan 8.150 nan 0.000 0.504 81 M N 2.932 122.566 119.600 0.058 0.000 2.465 81 M HA 0.538 5.204 4.480 0.310 0.000 0.316 81 M C -0.451 175.887 176.300 0.064 0.000 1.121 81 M CA -0.059 55.268 55.300 0.046 0.000 0.934 81 M CB 2.222 34.839 32.600 0.029 0.000 1.692 81 M HN 0.805 nan 8.290 nan 0.000 0.444 82 M N 3.599 123.229 119.600 0.050 0.000 2.395 82 M HA 0.641 5.307 4.480 0.310 0.000 0.307 82 M C -2.121 174.183 176.300 0.007 0.000 1.091 82 M CA -0.666 54.665 55.300 0.052 0.000 0.919 82 M CB 1.674 34.330 32.600 0.093 0.000 1.662 82 M HN 0.716 nan 8.290 nan 0.000 0.440 83 I N 4.135 124.686 120.570 -0.031 0.000 2.465 83 I HA 0.425 4.781 4.170 0.310 0.000 0.291 83 I C -0.227 175.869 176.117 -0.034 0.000 1.014 83 I CA -0.385 60.892 61.300 -0.037 0.000 1.093 83 I CB 2.207 40.172 38.000 -0.059 0.000 1.267 83 I HN 0.695 nan 8.210 nan 0.000 0.431 129 T N -0.372 114.153 114.554 -0.048 0.000 3.058 129 T HA 0.182 4.718 4.350 0.310 0.000 0.278 129 T C 1.656 176.329 174.700 -0.045 0.000 0.974 129 T CA 0.398 62.472 62.100 -0.043 0.000 0.893 129 T CB -0.377 68.475 68.868 -0.028 0.000 1.138 129 T HN 0.501 nan 8.240 nan 0.000 0.529 130 I N 0.193 120.730 120.570 -0.056 0.000 2.454 130 I HA 0.155 4.510 4.170 0.310 0.000 0.254 130 I C 2.501 178.585 176.117 -0.055 0.000 1.156 130 I CA 1.256 62.524 61.300 -0.053 0.000 1.433 130 I CB -1.352 36.612 38.000 -0.061 0.000 1.082 130 I HN 0.280 nan 8.210 nan 0.000 0.432 131 G N 1.615 110.370 108.800 -0.075 0.000 2.469 131 G HA2 -0.236 3.910 3.960 0.310 0.000 0.219 131 G HA3 -0.236 3.910 3.960 0.310 0.000 0.219 131 G C 1.881 176.769 174.900 -0.020 0.000 1.150 131 G CA 0.666 45.732 45.100 -0.057 0.000 0.763 131 G HN 0.354 nan 8.290 nan 0.000 0.561 132 R N -0.400 120.082 120.500 -0.030 0.000 2.070 132 R HA -0.042 4.484 4.340 0.310 0.000 0.232 132 R C 2.749 179.044 176.300 -0.008 0.000 1.138 132 R CA 1.446 57.528 56.100 -0.030 0.000 0.936 132 R CB -0.830 29.438 30.300 -0.053 0.000 0.839 132 R HN 0.284 nan 8.270 nan 0.000 0.429 133 V N 1.125 121.033 119.914 -0.010 0.000 2.332 133 V HA -0.278 4.028 4.120 0.310 0.000 0.248 133 V C 2.464 178.569 176.094 0.018 0.000 1.055 133 V CA 2.024 64.325 62.300 0.002 0.000 1.038 133 V CB -0.768 31.052 31.823 -0.005 0.000 0.651 133 V HN 0.462 nan 8.190 nan 0.000 0.450 134 A N 0.642 123.471 122.820 0.014 0.000 1.858 134 A HA -0.232 4.274 4.320 0.310 0.000 0.216 134 A C 2.577 180.195 177.584 0.056 0.000 1.190 134 A CA 2.533 54.585 52.037 0.026 0.000 0.617 134 A CB -0.951 18.056 19.000 0.011 0.000 0.827 134 A HN 0.688 nan 8.150 nan 0.000 0.443 135 S N -0.436 115.303 115.700 0.065 0.000 2.423 135 S HA 0.044 4.700 4.470 0.310 0.000 0.231 135 S C 1.983 176.677 174.600 0.158 0.000 1.014 135 S CA 1.356 59.628 58.200 0.119 0.000 0.965 135 S CB -0.980 62.296 63.200 0.127 0.000 0.785 135 S HN 0.707 nan 8.310 nan 0.000 0.495 136 G N 1.368 110.228 108.800 0.099 0.000 2.422 136 G HA2 0.076 4.222 3.960 0.310 0.000 0.218 136 G HA3 0.076 4.222 3.960 0.310 0.000 0.218 136 G C 1.674 176.623 174.900 0.083 0.000 1.146 136 G CA 0.718 45.866 45.100 0.080 0.000 0.769 136 G HN 0.788 nan 8.290 nan 0.000 0.547 137 A N 0.715 123.583 122.820 0.079 0.000 1.933 137 A HA 0.048 4.554 4.320 0.310 0.000 0.218 137 A C 2.382 180.030 177.584 0.108 0.000 1.175 137 A CA 1.212 53.294 52.037 0.075 0.000 0.628 137 A CB -0.305 18.730 19.000 0.058 0.000 0.814 137 A HN 0.391 nan 8.150 nan 0.000 0.444 138 I N -0.405 120.253 120.570 0.147 0.000 2.202 138 I HA -0.250 4.106 4.170 0.310 0.000 0.242 138 I C 2.997 179.282 176.117 0.280 0.000 1.091 138 I CA 0.987 62.409 61.300 0.204 0.000 1.368 138 I CB -0.432 37.699 38.000 0.219 0.000 1.058 138 I HN 0.353 nan 8.210 nan 0.000 0.410 139 A N 0.247 123.226 122.820 0.266 0.000 1.948 139 A HA -0.282 4.224 4.320 0.310 0.000 0.220 139 A C 2.270 179.899 177.584 0.074 0.000 1.177 139 A CA 2.021 54.084 52.037 0.043 0.000 0.636 139 A CB -0.637 18.267 19.000 -0.161 0.000 0.815 139 A HN 0.473 nan 8.150 nan 0.000 0.449 140 E N -0.723 119.524 120.200 0.079 0.000 2.047 140 E HA -0.189 4.347 4.350 0.310 0.000 0.191 140 E C 2.116 178.753 176.600 0.061 0.000 0.987 140 E CA 1.353 57.785 56.400 0.052 0.000 0.799 140 E CB -0.079 29.649 29.700 0.047 0.000 0.752 140 E HN 0.636 nan 8.360 nan 0.000 0.449 141 K N 0.031 120.489 120.400 0.097 0.000 2.057 141 K HA -0.190 4.316 4.320 0.310 0.000 0.207 141 K C 1.996 178.668 176.600 0.119 0.000 1.049 141 K CA 1.288 57.631 56.287 0.093 0.000 0.931 141 K CB -0.326 32.237 32.500 0.106 0.000 0.714 141 K HN 0.071 nan 8.250 nan 0.000 0.440 142 F N 1.611 121.595 119.950 0.057 0.000 2.115 142 F HA -0.233 4.475 4.527 0.302 0.000 0.300 142 F C 1.491 177.303 175.800 0.019 0.000 1.092 142 F CA 1.603 59.641 58.000 0.062 0.000 1.245 142 F CB -0.273 38.795 39.000 0.114 0.000 0.995 142 F HN 0.016 nan 8.300 nan 0.000 0.481 143 L N -0.563 120.538 121.223 -0.204 0.000 2.179 143 L HA -0.053 4.473 4.340 0.310 0.000 0.208 143 L C 2.755 179.502 176.870 -0.204 0.000 1.096 143 L CA 0.877 55.541 54.840 -0.294 0.000 0.779 143 L CB -0.994 40.996 42.059 -0.116 0.000 0.922 143 L HN 0.220 nan 8.230 nan 0.000 0.443 144 A N -0.297 122.458 122.820 -0.109 0.000 1.902 144 A HA -0.222 4.284 4.320 0.310 0.000 0.217 144 A C 2.248 179.781 177.584 -0.085 0.000 1.181 144 A CA 1.430 53.426 52.037 -0.069 0.000 0.623 144 A CB -0.350 18.636 19.000 -0.024 0.000 0.818 144 A HN 0.457 nan 8.150 nan 0.000 0.443 145 Q N -0.394 119.346 119.800 -0.100 0.000 2.049 145 Q HA -0.058 4.468 4.340 0.310 0.000 0.198 145 Q C 0.547 176.465 176.000 -0.137 0.000 0.971 145 Q CA 1.074 56.826 55.803 -0.086 0.000 0.833 145 Q CB -0.294 28.421 28.738 -0.039 0.000 0.896 145 Q HN 0.613 nan 8.270 nan 0.000 0.434 146 N N 0.058 118.599 118.700 -0.265 0.000 2.320 146 N HA 0.057 4.983 4.740 0.310 0.000 0.237 146 N C 0.215 175.594 175.510 -0.219 0.000 1.129 146 N CA 0.490 53.376 53.050 -0.274 0.000 0.854 146 N CB 0.998 39.199 38.487 -0.476 0.000 1.083 146 N HN 0.233 nan 8.380 nan 0.000 0.504 147 S N -1.822 113.782 115.700 -0.161 0.000 1.936 147 S HA -0.043 4.613 4.470 0.310 0.000 0.184 147 S C 0.330 174.881 174.600 -0.082 0.000 0.757 147 S CA -0.156 57.972 58.200 -0.119 0.000 1.740 147 S CB -0.310 62.806 63.200 -0.140 0.000 1.156 147 S HN 0.207 nan 8.310 nan 0.000 0.474 148 N N 0.626 119.278 118.700 -0.079 0.000 2.754 148 N HA -0.144 4.782 4.740 0.310 0.000 0.248 148 N C -0.664 174.819 175.510 -0.045 0.000 1.093 148 N CA 0.800 53.818 53.050 -0.054 0.000 0.699 148 N CB -1.529 36.932 38.487 -0.043 0.000 1.016 148 N HN 0.587 nan 8.380 nan 0.000 0.552 149 V N 0.710 120.594 119.914 -0.050 0.000 2.546 149 V HA 0.256 4.561 4.120 0.310 0.000 0.284 149 V C 0.627 176.710 176.094 -0.020 0.000 1.050 149 V CA 0.051 62.332 62.300 -0.032 0.000 0.981 149 V CB 1.535 33.337 31.823 -0.036 0.000 0.990 149 V HN 0.194 nan 8.190 nan 0.000 0.474 150 E N 4.599 124.793 120.200 -0.009 0.000 2.158 150 E HA 0.563 5.099 4.350 0.310 0.000 0.271 150 E C -1.148 175.461 176.600 0.014 0.000 0.911 150 E CA -0.412 55.986 56.400 -0.004 0.000 0.767 150 E CB 2.131 31.822 29.700 -0.015 0.000 1.120 150 E HN 0.532 nan 8.360 nan 0.000 0.405 151 I N 3.187 123.772 120.570 0.024 0.000 2.355 151 I HA 0.317 4.673 4.170 0.310 0.000 0.288 151 I C -0.873 175.270 176.117 0.043 0.000 0.999 151 I CA -0.926 60.401 61.300 0.045 0.000 1.163 151 I CB 1.465 39.501 38.000 0.060 0.000 1.316 151 I HN 0.178 nan 8.210 nan 0.000 0.454 152 V N 5.517 125.462 119.914 0.052 0.000 2.483 152 V HA 0.731 5.036 4.120 0.310 0.000 0.297 152 V C 0.060 176.235 176.094 0.135 0.000 1.027 152 V CA -0.519 61.831 62.300 0.083 0.000 0.855 152 V CB 1.594 33.460 31.823 0.072 0.000 0.995 152 V HN 0.811 nan 8.190 nan 0.000 0.424 153 A N 5.282 128.174 122.820 0.120 0.000 2.337 153 A HA 1.079 5.585 4.320 0.310 0.000 0.331 153 A C -0.897 176.818 177.584 0.218 0.000 1.137 153 A CA -0.498 51.572 52.037 0.054 0.000 0.807 153 A CB 1.285 20.282 19.000 -0.005 0.000 1.250 153 A HN 1.185 nan 8.150 nan 0.000 0.468 154 F N -0.937 118.995 119.950 -0.029 0.000 2.693 154 F HA 0.623 5.345 4.527 0.325 0.000 0.309 154 F C -0.997 174.804 175.800 0.001 0.000 1.129 154 F CA -1.326 56.664 58.000 -0.017 0.000 0.948 154 F CB 0.974 39.963 39.000 -0.018 0.000 1.315 154 F HN 0.315 nan 8.300 nan 0.000 0.447 155 V N 1.423 121.440 119.914 0.171 0.000 2.530 155 V HA 0.318 4.624 4.120 0.310 0.000 0.282 155 V C 0.674 176.850 176.094 0.137 0.000 1.048 155 V CA 0.676 63.024 62.300 0.080 0.000 0.997 155 V CB 1.209 33.072 31.823 0.066 0.000 0.987 155 V HN 1.055 nan 8.190 nan 0.000 0.477 156 T N 0.972 115.565 114.554 0.065 0.000 3.058 156 T HA 0.316 4.852 4.350 0.310 0.000 0.278 156 T C 0.028 174.758 174.700 0.051 0.000 0.974 156 T CA -0.201 61.952 62.100 0.089 0.000 0.893 156 T CB 0.137 69.039 68.868 0.057 0.000 1.138 156 T HN 0.605 nan 8.240 nan 0.000 0.529 157 Q N 0.549 120.375 119.800 0.043 0.000 2.438 157 Q HA 0.530 5.056 4.340 0.310 0.000 0.272 157 Q C -2.393 173.630 176.000 0.038 0.000 0.994 157 Q CA -0.917 54.907 55.803 0.035 0.000 0.887 157 Q CB 1.786 30.537 28.738 0.022 0.000 1.432 157 Q HN 0.254 nan 8.270 nan 0.000 0.392 158 I N 3.877 124.470 120.570 0.038 0.000 2.531 158 I HA 0.446 4.802 4.170 0.310 0.000 0.283 158 I C 0.795 176.939 176.117 0.045 0.000 1.083 158 I CA 0.608 61.931 61.300 0.039 0.000 1.071 158 I CB 0.579 38.605 38.000 0.043 0.000 1.210 158 I HN 1.007 nan 8.210 nan 0.000 0.450 159 G N 6.995 115.812 108.800 0.028 0.000 2.583 159 G HA2 -0.286 3.860 3.960 0.310 0.000 0.292 159 G HA3 -0.286 3.860 3.960 0.310 0.000 0.292 159 G C 0.564 175.487 174.900 0.038 0.000 1.203 159 G CA 0.446 45.566 45.100 0.033 0.000 0.987 159 G HN 0.643 nan 8.290 nan 0.000 0.554 160 E N 0.324 120.560 120.200 0.061 0.000 2.489 160 E HA 0.141 4.677 4.350 0.310 0.000 0.193 160 E C 0.363 176.984 176.600 0.034 0.000 1.057 160 E CA -0.067 56.358 56.400 0.041 0.000 0.866 160 E CB 0.264 29.992 29.700 0.046 0.000 0.916 160 E HN 0.313 nan 8.360 nan 0.000 0.500 161 I N 2.504 123.098 120.570 0.040 0.000 2.308 161 I HA 0.093 4.449 4.170 0.310 0.000 0.293 161 I C 0.217 176.351 176.117 0.029 0.000 1.078 161 I CA -0.409 60.911 61.300 0.033 0.000 1.292 161 I CB 0.103 38.126 38.000 0.038 0.000 1.423 161 I HN -0.216 nan 8.210 nan 0.000 0.493 162 K N 6.828 127.241 120.400 0.021 0.000 2.263 162 K HA 0.389 4.895 4.320 0.310 0.000 0.272 162 K C 0.072 176.684 176.600 0.019 0.000 1.033 162 K CA -0.686 55.609 56.287 0.015 0.000 0.884 162 K CB 1.898 34.398 32.500 0.000 0.000 1.107 162 K HN 0.540 nan 8.250 nan 0.000 0.460 163 M N 3.271 122.891 119.600 0.034 0.000 2.249 163 M HA -0.051 4.615 4.480 0.310 0.000 0.340 163 M C 0.238 176.543 176.300 0.009 0.000 1.166 163 M CA 0.497 55.826 55.300 0.048 0.000 1.115 163 M CB 0.325 32.988 32.600 0.105 0.000 1.606 163 M HN 0.563 nan 8.290 nan 0.000 0.448 164 N N 4.691 123.396 118.700 0.008 0.000 2.430 164 N HA 0.121 5.047 4.740 0.310 0.000 0.265 164 N C -0.794 174.599 175.510 -0.195 0.000 1.100 164 N CA -0.196 52.822 53.050 -0.053 0.000 0.961 164 N CB 0.550 39.033 38.487 -0.007 0.000 1.075 164 N HN 0.731 nan 8.380 nan 0.000 0.478 165 R N 2.109 122.349 120.500 -0.434 0.000 2.795 165 R HA 0.200 4.726 4.340 0.310 0.000 0.320 165 R C -1.236 174.480 176.300 -0.974 0.000 1.223 165 R CA -0.742 54.609 56.100 -1.248 0.000 1.305 165 R CB -0.262 29.436 30.300 -1.004 0.000 1.318 165 R HN 0.352 nan 8.270 nan 0.000 0.636 166 D N 1.150 121.255 120.400 -0.491 0.000 2.264 166 D HA 0.017 4.843 4.640 0.310 0.000 0.250 166 D C 1.287 177.571 176.300 -0.026 0.000 1.113 166 D CA -0.215 53.699 54.000 -0.142 0.000 0.871 166 D CB 1.816 42.621 40.800 0.008 0.000 1.167 166 D HN 0.293 nan 8.370 nan 0.000 0.447 167 S N 2.683 118.418 115.700 0.058 0.000 2.474 167 S HA -0.108 4.548 4.470 0.310 0.000 0.235 167 S C 1.447 175.958 174.600 -0.149 0.000 0.997 167 S CA 0.427 58.628 58.200 0.003 0.000 0.949 167 S CB -0.456 62.732 63.200 -0.020 0.000 0.766 167 S HN 0.538 nan 8.310 nan 0.000 0.517 168 F N 1.594 121.510 119.950 -0.057 0.000 2.754 168 F HA 0.327 5.041 4.527 0.312 0.000 0.297 168 F C 0.914 176.723 175.800 0.014 0.000 1.122 168 F CA -0.292 57.652 58.000 -0.092 0.000 1.400 168 F CB 0.038 38.899 39.000 -0.232 0.000 1.117 168 F HN 0.181 nan 8.300 nan 0.000 0.587 169 D N 2.538 123.063 120.400 0.207 0.000 2.352 169 D HA 0.077 4.903 4.640 0.310 0.000 0.245 169 D C -1.525 174.864 176.300 0.149 0.000 1.224 169 D CA -2.657 51.449 54.000 0.176 0.000 0.879 169 D CB 1.006 41.900 40.800 0.157 0.000 1.057 169 D HN -0.031 nan 8.370 nan 0.000 0.491 170 P HA -0.151 nan 4.420 nan 0.000 0.223 170 P C 0.866 178.210 177.300 0.074 0.000 1.144 170 P CA 0.835 63.976 63.100 0.068 0.000 0.783 170 P CB 0.502 32.232 31.700 0.049 0.000 0.771 171 E N -1.077 119.181 120.200 0.097 0.000 2.072 171 E HA -0.161 4.375 4.350 0.310 0.000 0.191 171 E C 1.801 178.473 176.600 0.119 0.000 0.985 171 E CA 0.784 57.247 56.400 0.104 0.000 0.801 171 E CB -0.503 29.258 29.700 0.101 0.000 0.750 171 E HN 0.172 nan 8.360 nan 0.000 0.452 172 F N 1.984 121.932 119.950 -0.003 0.000 2.146 172 F HA -0.188 4.519 4.527 0.300 0.000 0.298 172 F C 2.243 177.983 175.800 -0.099 0.000 1.096 172 F CA 1.352 59.324 58.000 -0.047 0.000 1.275 172 F CB -0.012 38.953 39.000 -0.058 0.000 1.008 172 F HN -0.073 nan 8.300 nan 0.000 0.480 173 Q N -0.881 118.804 119.800 -0.192 0.000 2.170 173 Q HA -0.259 4.267 4.340 0.310 0.000 0.203 173 Q C 2.103 177.971 176.000 -0.220 0.000 0.976 173 Q CA 1.747 57.382 55.803 -0.281 0.000 0.858 173 Q CB -0.826 27.836 28.738 -0.128 0.000 0.907 173 Q HN 0.559 nan 8.270 nan 0.000 0.433 174 H N 1.045 119.999 119.070 -0.193 0.000 2.353 174 H HA -0.043 4.702 4.556 0.314 0.000 0.300 174 H C 2.001 177.200 175.328 -0.214 0.000 1.090 174 H CA 1.326 57.277 56.048 -0.162 0.000 1.327 174 H CB -0.333 29.369 29.762 -0.101 0.000 1.383 174 H HN 0.127 nan 8.280 nan 0.000 0.508 175 L N -0.361 120.660 121.223 -0.338 0.000 2.012 175 L HA -0.213 4.313 4.340 0.310 0.000 0.210 175 L C 2.260 178.837 176.870 -0.489 0.000 1.073 175 L CA 1.438 56.021 54.840 -0.427 0.000 0.748 175 L CB -0.298 41.526 42.059 -0.391 0.000 0.891 175 L HN 0.333 nan 8.230 nan 0.000 0.431 176 L N -0.374 120.510 121.223 -0.565 0.000 2.083 176 L HA -0.249 4.277 4.340 0.310 0.000 0.209 176 L C 2.118 178.810 176.870 -0.296 0.000 1.083 176 L CA 1.103 55.678 54.840 -0.441 0.000 0.752 176 L CB -0.664 41.065 42.059 -0.550 0.000 0.899 176 L HN 0.386 nan 8.230 nan 0.000 0.433 177 N N -0.853 117.665 118.700 -0.303 0.000 2.459 177 N HA -0.092 4.834 4.740 0.310 0.000 0.181 177 N C 1.645 177.007 175.510 -0.247 0.000 1.046 177 N CA 1.691 54.606 53.050 -0.225 0.000 0.904 177 N CB 0.035 38.420 38.487 -0.171 0.000 0.964 177 N HN 0.502 nan 8.380 nan 0.000 0.444 178 T N -3.131 111.220 114.554 -0.339 0.000 2.966 178 T HA 0.217 4.753 4.350 0.310 0.000 0.254 178 T C 0.690 175.243 174.700 -0.246 0.000 0.961 178 T CA -0.430 61.491 62.100 -0.298 0.000 0.915 178 T CB 0.046 68.665 68.868 -0.416 0.000 1.186 178 T HN -0.081 nan 8.240 nan 0.000 0.505 179 I N 4.496 124.896 120.570 -0.283 0.000 2.872 179 I HA 0.382 4.738 4.170 0.310 0.000 0.291 179 I C 0.385 176.398 176.117 -0.174 0.000 1.216 179 I CA 0.742 61.880 61.300 -0.271 0.000 1.424 179 I CB 0.771 38.519 38.000 -0.421 0.000 1.351 179 I HN 0.591 nan 8.210 nan 0.000 0.592 180 T N 3.956 118.425 114.554 -0.141 0.000 2.883 180 T HA 0.510 5.046 4.350 0.310 0.000 0.296 180 T C 0.928 175.592 174.700 -0.061 0.000 1.117 180 T CA -0.807 61.244 62.100 -0.083 0.000 1.006 180 T CB 1.362 70.188 68.868 -0.069 0.000 1.191 180 T HN 0.622 nan 8.240 nan 0.000 0.508 181 R N 0.264 120.747 120.500 -0.029 0.000 2.096 181 R HA -0.047 4.478 4.340 0.310 0.000 0.235 181 R C 2.273 178.561 176.300 -0.021 0.000 1.127 181 R CA 1.746 57.838 56.100 -0.012 0.000 0.968 181 R CB -0.270 30.031 30.300 0.000 0.000 0.861 181 R HN 0.771 nan 8.270 nan 0.000 0.440 182 E N 0.799 120.983 120.200 -0.027 0.000 2.033 182 E HA -0.250 4.286 4.350 0.310 0.000 0.199 182 E C 1.951 178.530 176.600 -0.035 0.000 1.011 182 E CA 1.547 57.931 56.400 -0.027 0.000 0.815 182 E CB -0.015 29.668 29.700 -0.028 0.000 0.755 182 E HN 0.232 nan 8.360 nan 0.000 0.451 183 K N 0.234 120.602 120.400 -0.052 0.000 2.074 183 K HA -0.191 4.315 4.320 0.310 0.000 0.209 183 K C 2.155 178.716 176.600 -0.065 0.000 1.048 183 K CA 1.449 57.695 56.287 -0.067 0.000 0.926 183 K CB -0.165 32.274 32.500 -0.101 0.000 0.713 183 K HN -0.002 nan 8.250 nan 0.000 0.444 184 V N 1.825 121.701 119.914 -0.062 0.000 2.261 184 V HA -0.255 4.051 4.120 0.310 0.000 0.246 184 V C 1.630 177.716 176.094 -0.013 0.000 1.047 184 V CA 1.952 64.230 62.300 -0.037 0.000 1.015 184 V CB -0.390 31.434 31.823 0.001 0.000 0.642 184 V HN 0.320 nan 8.190 nan 0.000 0.446 185 D N 0.277 120.671 120.400 -0.010 0.000 2.218 185 D HA -0.122 4.704 4.640 0.310 0.000 0.204 185 D C 2.408 178.703 176.300 -0.010 0.000 0.976 185 D CA 1.589 55.585 54.000 -0.006 0.000 0.853 185 D CB -0.213 40.584 40.800 -0.005 0.000 0.939 185 D HN 0.599 nan 8.370 nan 0.000 0.481 186 S N 0.648 116.338 115.700 -0.017 0.000 2.370 186 S HA -0.179 4.477 4.470 0.310 0.000 0.226 186 S C 1.878 176.470 174.600 -0.014 0.000 1.033 186 S CA 0.868 59.058 58.200 -0.017 0.000 1.011 186 S CB -0.361 62.825 63.200 -0.024 0.000 0.852 186 S HN 0.122 nan 8.310 nan 0.000 0.457 187 M N 1.905 121.496 119.600 -0.015 0.000 2.700 187 M HA 0.191 4.857 4.480 0.310 0.000 0.249 187 M C 1.472 177.771 176.300 -0.003 0.000 1.082 187 M CA 0.888 56.182 55.300 -0.010 0.000 1.077 187 M CB -2.102 30.493 32.600 -0.010 0.000 1.477 187 M HN 0.705 nan 8.290 nan 0.000 0.529 188 G N 0.698 109.497 108.800 -0.003 0.000 2.757 188 G HA2 -0.161 3.985 3.960 0.310 0.000 0.638 188 G HA3 -0.161 3.985 3.960 0.310 0.000 0.638 188 G C -2.206 172.695 174.900 0.002 0.000 1.344 188 G CA -0.814 44.285 45.100 -0.001 0.000 0.855 188 G HN 0.099 nan 8.290 nan 0.000 0.537 189 P HA -0.163 nan 4.420 nan 0.000 0.219 189 P C 1.969 179.270 177.300 0.003 0.000 1.149 189 P CA 1.533 64.632 63.100 -0.000 0.000 0.835 189 P CB 0.055 31.754 31.700 -0.001 0.000 0.778 190 I N -0.779 119.796 120.570 0.008 0.000 2.756 190 I HA -0.089 4.267 4.170 0.310 0.000 0.262 190 I C 0.883 177.015 176.117 0.024 0.000 1.225 190 I CA 0.717 62.026 61.300 0.014 0.000 1.472 190 I CB -0.718 37.293 38.000 0.018 0.000 1.094 190 I HN -0.144 nan 8.210 nan 0.000 0.454 191 R N -0.610 119.905 120.500 0.024 0.000 3.502 191 R HA -0.247 4.279 4.340 0.310 0.000 0.266 191 R C -0.012 176.333 176.300 0.076 0.000 1.077 191 R CA 0.680 56.804 56.100 0.040 0.000 0.718 191 R CB -2.910 27.415 30.300 0.041 0.000 1.120 191 R HN 0.459 nan 8.270 nan 0.000 0.457 192 C N 1.029 120.366 119.300 0.061 0.000 2.303 192 C HA 0.461 5.107 4.460 0.310 0.000 0.326 192 C C -1.315 173.692 174.990 0.028 0.000 1.285 192 C CA -1.997 57.071 59.018 0.084 0.000 1.675 192 C CB 0.974 28.758 27.740 0.074 0.000 2.289 192 C HN 0.301 nan 8.230 nan 0.000 0.512 193 P HA 0.165 nan 4.420 nan 0.000 0.249 193 P C -0.673 176.594 177.300 -0.056 0.000 1.583 193 P CA 0.597 63.646 63.100 -0.085 0.000 0.988 193 P CB -0.046 31.511 31.700 -0.237 0.000 1.530 194 D N 0.199 120.597 120.400 -0.004 0.000 2.469 194 D HA 0.379 5.205 4.640 0.310 0.000 0.251 194 D C 0.889 177.198 176.300 0.014 0.000 1.173 194 D CA -0.782 53.225 54.000 0.011 0.000 0.882 194 D CB 1.666 42.491 40.800 0.042 0.000 1.129 194 D HN -0.107 nan 8.370 nan 0.000 0.549 195 A N 2.658 125.482 122.820 0.006 0.000 2.066 195 A HA -0.072 4.433 4.320 0.310 0.000 0.218 195 A C 1.851 179.441 177.584 0.011 0.000 1.157 195 A CA 1.310 53.350 52.037 0.006 0.000 0.670 195 A CB -0.319 18.681 19.000 0.001 0.000 0.804 195 A HN 0.566 nan 8.150 nan 0.000 0.453 196 S N -0.567 115.142 115.700 0.014 0.000 2.603 196 S HA 0.067 4.722 4.470 0.310 0.000 0.229 196 S C 1.039 175.650 174.600 0.018 0.000 0.972 196 S CA 1.111 59.320 58.200 0.015 0.000 0.935 196 S CB -0.371 62.840 63.200 0.018 0.000 0.769 196 S HN 1.168 nan 8.310 nan 0.000 0.536 197 V N -4.421 115.506 119.914 0.022 0.000 3.400 197 V HA 0.631 4.937 4.120 0.310 0.000 0.281 197 V C 1.984 178.095 176.094 0.027 0.000 1.617 197 V CA 0.055 62.370 62.300 0.025 0.000 1.044 197 V CB -0.655 31.187 31.823 0.032 0.000 0.858 197 V HN 0.313 nan 8.190 nan 0.000 0.425 198 A N 2.194 125.029 122.820 0.025 0.000 1.865 198 A HA 0.058 4.563 4.320 0.310 0.000 0.217 198 A C 2.262 179.858 177.584 0.020 0.000 1.191 198 A CA 2.587 54.639 52.037 0.024 0.000 0.623 198 A CB -1.380 17.631 19.000 0.018 0.000 0.826 198 A HN 0.909 nan 8.150 nan 0.000 0.444 199 G N -0.538 108.271 108.800 0.014 0.000 2.422 199 G HA2 -0.079 4.067 3.960 0.310 0.000 0.218 199 G HA3 -0.079 4.067 3.960 0.310 0.000 0.218 199 G C 1.533 176.440 174.900 0.011 0.000 1.140 199 G CA 0.877 45.983 45.100 0.011 0.000 0.775 199 G HN 0.425 nan 8.290 nan 0.000 0.545 200 L N -0.210 121.021 121.223 0.014 0.000 2.042 200 L HA -0.130 4.396 4.340 0.310 0.000 0.210 200 L C 3.084 179.968 176.870 0.022 0.000 1.076 200 L CA 1.224 56.072 54.840 0.015 0.000 0.749 200 L CB -0.372 41.697 42.059 0.016 0.000 0.893 200 L HN 0.249 nan 8.230 nan 0.000 0.432 201 M N -1.050 118.567 119.600 0.028 0.000 2.086 201 M HA -0.195 4.470 4.480 0.310 0.000 0.261 201 M C 2.327 178.648 176.300 0.035 0.000 1.067 201 M CA 1.458 56.781 55.300 0.037 0.000 1.116 201 M CB -0.454 32.169 32.600 0.038 0.000 1.348 201 M HN 0.060 nan 8.290 nan 0.000 0.407 202 V N 0.625 120.554 119.914 0.025 0.000 2.332 202 V HA -0.314 3.992 4.120 0.310 0.000 0.248 202 V C 2.392 178.495 176.094 0.016 0.000 1.055 202 V CA 1.903 64.215 62.300 0.019 0.000 1.038 202 V CB -0.837 30.994 31.823 0.012 0.000 0.651 202 V HN 0.473 nan 8.190 nan 0.000 0.450 203 K N 0.057 120.463 120.400 0.009 0.000 2.020 203 K HA -0.313 4.193 4.320 0.310 0.000 0.212 203 K C 2.235 178.831 176.600 -0.006 0.000 1.050 203 K CA 2.368 58.653 56.287 -0.003 0.000 0.929 203 K CB -0.179 32.317 32.500 -0.007 0.000 0.714 203 K HN 0.484 nan 8.250 nan 0.000 0.443 204 E N 0.864 121.074 120.200 0.017 0.000 2.070 204 E HA -0.182 4.354 4.350 0.310 0.000 0.197 204 E C 1.908 178.568 176.600 0.101 0.000 1.004 204 E CA 1.692 58.122 56.400 0.051 0.000 0.805 204 E CB -0.204 29.554 29.700 0.096 0.000 0.744 204 E HN 0.402 nan 8.360 nan 0.000 0.451 205 I N 0.644 121.265 120.570 0.085 0.000 2.335 205 I HA -0.233 4.123 4.170 0.310 0.000 0.251 205 I C 2.122 178.281 176.117 0.069 0.000 1.129 205 I CA 1.047 62.403 61.300 0.092 0.000 1.402 205 I CB -0.192 37.840 38.000 0.052 0.000 1.069 205 I HN 0.166 nan 8.210 nan 0.000 0.424 206 E N 0.589 120.804 120.200 0.026 0.000 2.076 206 E HA -0.183 4.353 4.350 0.310 0.000 0.190 206 E C 1.958 178.535 176.600 -0.037 0.000 0.979 206 E CA 0.655 57.055 56.400 -0.000 0.000 0.807 206 E CB -0.181 29.514 29.700 -0.009 0.000 0.761 206 E HN 0.379 nan 8.360 nan 0.000 0.454 207 K N 0.237 120.581 120.400 -0.093 0.000 2.015 207 K HA -0.236 4.270 4.320 0.310 0.000 0.220 207 K C 2.052 178.516 176.600 -0.226 0.000 1.055 207 K CA 1.887 58.045 56.287 -0.215 0.000 0.951 207 K CB -0.335 31.936 32.500 -0.382 0.000 0.725 207 K HN 0.069 nan 8.250 nan 0.000 0.449 208 Y N 0.223 120.500 120.300 -0.038 0.000 2.439 208 Y HA -0.041 4.695 4.550 0.311 0.000 0.292 208 Y C 2.472 178.331 175.900 -0.069 0.000 1.130 208 Y CA 1.341 59.404 58.100 -0.060 0.000 1.254 208 Y CB -0.192 38.226 38.460 -0.071 0.000 1.000 208 Y HN 0.183 nan 8.280 nan 0.000 0.554 209 R N 0.147 120.691 120.500 0.075 0.000 2.115 209 R HA -0.082 4.444 4.340 0.310 0.000 0.230 209 R C 2.412 178.719 176.300 0.013 0.000 1.111 209 R CA 1.287 57.407 56.100 0.033 0.000 0.976 209 R CB -0.621 29.694 30.300 0.025 0.000 0.870 209 R HN 0.366 nan 8.270 nan 0.000 0.445 210 G N 0.684 109.480 108.800 -0.007 0.000 2.404 210 G HA2 -0.230 3.916 3.960 0.310 0.000 0.215 210 G HA3 -0.230 3.916 3.960 0.310 0.000 0.215 210 G C 0.944 175.839 174.900 -0.009 0.000 1.174 210 G CA 0.598 45.688 45.100 -0.017 0.000 0.780 210 G HN 0.366 nan 8.290 nan 0.000 0.537 211 N N 1.001 119.696 118.700 -0.009 0.000 2.515 211 N HA 0.015 4.941 4.740 0.310 0.000 0.191 211 N C 0.218 175.740 175.510 0.020 0.000 1.182 211 N CA 0.429 53.484 53.050 0.008 0.000 0.879 211 N CB 0.091 38.587 38.487 0.016 0.000 0.984 211 N HN 0.403 nan 8.380 nan 0.000 0.453 212 K N 0.099 120.508 120.400 0.014 0.000 3.071 212 K HA -0.170 4.336 4.320 0.310 0.000 0.265 212 K C -0.425 176.144 176.600 -0.051 0.000 1.060 212 K CA 0.682 56.981 56.287 0.021 0.000 0.767 212 K CB -0.933 31.599 32.500 0.053 0.000 1.241 212 K HN 0.269 nan 8.250 nan 0.000 0.486 213 D N 0.025 120.343 120.400 -0.137 0.000 2.624 213 D HA 0.572 5.398 4.640 0.310 0.000 0.257 213 D C -0.138 175.850 176.300 -0.520 0.000 1.167 213 D CA 0.294 54.064 54.000 -0.384 0.000 1.086 213 D CB 1.557 42.331 40.800 -0.043 0.000 1.210 213 D HN 0.167 nan 8.370 nan 0.000 0.631 214 S N -0.850 114.563 115.700 -0.479 0.000 2.615 214 S HA 0.639 5.295 4.470 0.310 0.000 0.268 214 S C -1.453 172.925 174.600 -0.370 0.000 1.146 214 S CA -0.819 57.196 58.200 -0.309 0.000 0.818 214 S CB 1.257 64.345 63.200 -0.187 0.000 1.111 214 S HN 0.430 nan 8.310 nan 0.000 0.465 215 I N 0.567 120.983 120.570 -0.256 0.000 2.743 215 I HA 0.677 5.033 4.170 0.310 0.000 0.292 215 I C 0.256 176.309 176.117 -0.106 0.000 1.343 215 I CA 0.083 61.212 61.300 -0.286 0.000 1.038 215 I CB 1.770 39.491 38.000 -0.464 0.000 1.311 215 I HN 1.146 nan 8.210 nan 0.000 0.426 216 G N 3.417 112.177 108.800 -0.066 0.000 2.535 216 G HA2 0.742 4.888 3.960 0.310 0.000 0.282 216 G HA3 0.742 4.888 3.960 0.310 0.000 0.282 216 G C -0.225 174.690 174.900 0.025 0.000 1.350 216 G CA 0.016 45.123 45.100 0.011 0.000 1.039 216 G HN 1.060 nan 8.290 nan 0.000 0.509 217 G N -2.941 105.907 108.800 0.079 0.000 2.634 217 G HA2 0.531 4.677 3.960 0.310 0.000 0.309 217 G HA3 0.531 4.677 3.960 0.310 0.000 0.309 217 G C -2.013 172.965 174.900 0.130 0.000 1.299 217 G CA -0.293 44.853 45.100 0.076 0.000 0.798 217 G HN 1.014 nan 8.290 nan 0.000 0.490 218 V N 0.229 120.204 119.914 0.103 0.000 2.577 218 V HA 0.549 4.855 4.120 0.310 0.000 0.303 218 V C -0.195 175.950 176.094 0.085 0.000 1.042 218 V CA -0.647 61.722 62.300 0.116 0.000 0.872 218 V CB 1.481 33.331 31.823 0.045 0.000 0.998 218 V HN 0.632 nan 8.190 nan 0.000 0.423 219 V N 3.548 123.548 119.914 0.145 0.000 2.567 219 V HA 0.583 4.889 4.120 0.310 0.000 0.289 219 V C 0.379 176.396 176.094 -0.128 0.000 1.049 219 V CA -0.138 62.168 62.300 0.010 0.000 0.969 219 V CB 1.859 33.742 31.823 0.101 0.000 0.995 219 V HN 0.938 nan 8.190 nan 0.000 0.471 220 T N 2.789 117.093 114.554 -0.417 0.000 2.863 220 T HA 0.478 5.014 4.350 0.310 0.000 0.285 220 T C -0.962 173.253 174.700 -0.808 0.000 1.009 220 T CA -0.312 61.424 62.100 -0.607 0.000 0.989 220 T CB 1.503 69.965 68.868 -0.676 0.000 1.004 220 T HN 0.834 nan 8.240 nan 0.000 0.455 221 C N 3.354 122.211 119.300 -0.738 0.000 2.482 221 C HA 0.841 5.487 4.460 0.310 0.000 0.317 221 C C -0.428 174.285 174.990 -0.462 0.000 1.197 221 C CA -0.372 58.269 59.018 -0.628 0.000 1.432 221 C CB 0.342 27.559 27.740 -0.870 0.000 2.062 221 C HN 0.791 nan 8.230 nan 0.000 0.471 222 V N 6.821 126.663 119.914 -0.119 0.000 2.628 222 V HA 0.857 5.163 4.120 0.310 0.000 0.306 222 V C -0.862 175.255 176.094 0.038 0.000 1.045 222 V CA -0.172 62.135 62.300 0.012 0.000 0.905 222 V CB 2.175 34.033 31.823 0.058 0.000 0.997 222 V HN 0.771 nan 8.190 nan 0.000 0.436 223 V N 7.134 127.095 119.914 0.079 0.000 2.531 223 V HA 0.696 5.002 4.120 0.310 0.000 0.301 223 V C -0.285 175.843 176.094 0.057 0.000 1.034 223 V CA -0.766 61.581 62.300 0.080 0.000 0.865 223 V CB 1.764 33.662 31.823 0.125 0.000 0.995 223 V HN 1.053 nan 8.190 nan 0.000 0.424 224 R N 2.497 123.013 120.500 0.027 0.000 2.867 224 R HA 0.705 5.231 4.340 0.310 0.000 0.268 224 R C -0.084 176.216 176.300 -0.000 0.000 1.014 224 R CA -0.920 55.186 56.100 0.010 0.000 0.946 224 R CB 0.754 31.047 30.300 -0.011 0.000 1.208 224 R HN 0.431 nan 8.270 nan 0.000 0.477 225 N N -1.024 117.672 118.700 -0.007 0.000 2.753 225 N HA -0.176 4.750 4.740 0.310 0.000 0.251 225 N C -0.813 174.688 175.510 -0.014 0.000 1.097 225 N CA 0.741 53.782 53.050 -0.014 0.000 0.786 225 N CB -1.222 37.251 38.487 -0.022 0.000 1.137 225 N HN 0.557 nan 8.380 nan 0.000 0.566 226 L N 2.511 123.732 121.223 -0.003 0.000 2.410 226 L HA 0.300 4.826 4.340 0.310 0.000 0.273 226 L C -1.465 175.401 176.870 -0.006 0.000 1.152 226 L CA -0.982 53.857 54.840 -0.002 0.000 0.855 226 L CB 0.204 42.273 42.059 0.017 0.000 1.129 226 L HN -0.001 nan 8.230 nan 0.000 0.463 227 P HA 0.140 nan 4.420 nan 0.000 0.272 227 P C -0.828 176.469 177.300 -0.005 0.000 1.230 227 P CA -0.423 62.669 63.100 -0.013 0.000 0.788 227 P CB 0.171 31.859 31.700 -0.020 0.000 0.949 228 T N -2.826 111.726 114.554 -0.005 0.000 2.868 228 T HA 0.463 4.999 4.350 0.310 0.000 0.292 228 T C 1.188 175.888 174.700 -0.000 0.000 1.028 228 T CA 0.324 62.423 62.100 -0.001 0.000 1.059 228 T CB 0.551 69.418 68.868 -0.002 0.000 0.991 228 T HN 0.813 nan 8.240 nan 0.000 0.531 229 G N 0.386 109.187 108.800 0.001 0.000 2.232 229 G HA2 -0.185 3.961 3.960 0.310 0.000 0.226 229 G HA3 -0.185 3.961 3.960 0.310 0.000 0.226 229 G C -0.090 174.813 174.900 0.005 0.000 0.996 229 G CA -0.258 44.844 45.100 0.003 0.000 0.626 229 G HN 0.825 nan 8.290 nan 0.000 0.509 230 L N 1.886 123.112 121.223 0.006 0.000 2.534 230 L HA 0.516 5.042 4.340 0.310 0.000 0.271 230 L C 1.098 177.971 176.870 0.004 0.000 1.178 230 L CA 1.961 56.806 54.840 0.008 0.000 0.907 230 L CB 0.432 42.498 42.059 0.012 0.000 1.164 230 L HN 1.521 nan 8.230 nan 0.000 0.482 231 G N 3.191 111.993 108.800 0.002 0.000 2.453 231 G HA2 0.057 4.203 3.960 0.310 0.000 0.665 231 G HA3 0.057 4.203 3.960 0.310 0.000 0.665 231 G C -0.691 174.205 174.900 -0.006 0.000 1.411 231 G CA -0.871 44.226 45.100 -0.005 0.000 0.889 231 G HN 0.343 nan 8.290 nan 0.000 0.651 232 E N 1.887 122.080 120.200 -0.011 0.000 3.659 232 E HA 0.261 4.796 4.350 0.310 0.000 0.217 232 E C -2.038 174.552 176.600 -0.017 0.000 1.141 232 E CA -1.356 55.038 56.400 -0.009 0.000 1.340 232 E CB 1.112 30.809 29.700 -0.006 0.000 1.295 232 E HN 0.480 nan 8.360 nan 0.000 0.434 233 P HA -0.176 nan 4.420 nan 0.000 0.271 233 P C 0.657 177.901 177.300 -0.092 0.000 1.197 233 P CA 0.208 63.275 63.100 -0.055 0.000 0.777 233 P CB 0.868 32.537 31.700 -0.052 0.000 0.827 234 C N -1.008 118.197 119.300 -0.158 0.000 5.879 234 C HA -0.258 4.388 4.460 0.310 0.000 0.328 234 C C 1.806 176.593 174.990 -0.338 0.000 2.431 234 C CA 0.705 59.523 59.018 -0.335 0.000 2.195 234 C CB -2.450 25.078 27.740 -0.353 0.000 3.236 234 C HN 0.576 nan 8.230 nan 0.000 0.264 235 F N 0.893 120.820 119.950 -0.039 0.000 2.622 235 F HA 0.238 4.949 4.527 0.307 0.000 0.288 235 F C 1.408 177.171 175.800 -0.062 0.000 1.120 235 F CA 1.405 59.376 58.000 -0.048 0.000 1.423 235 F CB -0.049 38.922 39.000 -0.048 0.000 1.127 235 F HN 0.322 nan 8.300 nan 0.000 0.588 236 D N 0.761 121.218 120.400 0.095 0.000 3.035 236 D HA 0.093 4.919 4.640 0.310 0.000 0.290 236 D C -0.088 176.204 176.300 -0.012 0.000 1.360 236 D CA 0.009 54.020 54.000 0.018 0.000 0.862 236 D CB -0.046 40.752 40.800 -0.002 0.000 1.078 236 D HN 0.106 nan 8.370 nan 0.000 0.487 237 K N 0.555 120.946 120.400 -0.015 0.000 2.436 237 K HA -0.014 4.492 4.320 0.310 0.000 0.275 237 K C 1.332 177.912 176.600 -0.033 0.000 0.999 237 K CA -0.566 55.706 56.287 -0.026 0.000 0.980 237 K CB 1.308 33.790 32.500 -0.029 0.000 0.919 237 K HN -0.037 nan 8.250 nan 0.000 0.484 238 L N 3.851 125.058 121.223 -0.026 0.000 2.010 238 L HA -0.308 4.218 4.340 0.310 0.000 0.219 238 L C 2.401 179.239 176.870 -0.053 0.000 1.077 238 L CA 2.045 56.869 54.840 -0.027 0.000 0.773 238 L CB -0.637 41.418 42.059 -0.007 0.000 0.892 238 L HN 0.841 nan 8.230 nan 0.000 0.436 239 E N -0.561 119.613 120.200 -0.042 0.000 2.209 239 E HA -0.215 4.321 4.350 0.310 0.000 0.196 239 E C 1.850 178.324 176.600 -0.210 0.000 0.993 239 E CA 1.376 57.737 56.400 -0.065 0.000 0.819 239 E CB -0.549 29.172 29.700 0.034 0.000 0.745 239 E HN 0.611 nan 8.360 nan 0.000 0.477 240 A N 0.816 123.554 122.820 -0.137 0.000 1.930 240 A HA 0.008 4.514 4.320 0.310 0.000 0.215 240 A C 2.167 179.666 177.584 -0.142 0.000 1.176 240 A CA 1.092 53.042 52.037 -0.143 0.000 0.632 240 A CB -0.184 18.781 19.000 -0.060 0.000 0.819 240 A HN 0.090 nan 8.150 nan 0.000 0.445 241 M N -0.009 119.526 119.600 -0.109 0.000 2.086 241 M HA 0.004 4.670 4.480 0.310 0.000 0.261 241 M C 2.076 178.342 176.300 -0.057 0.000 1.067 241 M CA 1.151 56.416 55.300 -0.058 0.000 1.116 241 M CB -1.511 31.060 32.600 -0.050 0.000 1.348 241 M HN 0.351 nan 8.290 nan 0.000 0.407 242 L N -0.592 120.516 121.223 -0.193 0.000 2.042 242 L HA -0.201 4.325 4.340 0.310 0.000 0.210 242 L C 2.536 179.005 176.870 -0.668 0.000 1.076 242 L CA 1.224 55.856 54.840 -0.347 0.000 0.749 242 L CB -0.876 40.942 42.059 -0.402 0.000 0.893 242 L HN 0.304 nan 8.230 nan 0.000 0.432 243 A N -1.052 121.174 122.820 -0.990 0.000 1.902 243 A HA -0.276 4.230 4.320 0.310 0.000 0.217 243 A C 2.283 179.616 177.584 -0.418 0.000 1.181 243 A CA 1.630 52.975 52.037 -1.153 0.000 0.623 243 A CB -0.916 17.534 19.000 -0.916 0.000 0.818 243 A HN 0.534 nan 8.150 nan 0.000 0.443 244 H N 0.145 119.047 119.070 -0.281 0.000 2.387 244 H HA -0.081 4.660 4.556 0.307 0.000 0.299 244 H C 2.187 177.497 175.328 -0.030 0.000 1.090 244 H CA 1.688 57.678 56.048 -0.096 0.000 1.332 244 H CB -0.151 29.597 29.762 -0.023 0.000 1.386 244 H HN 0.403 nan 8.280 nan 0.000 0.516 245 A N 1.206 124.016 122.820 -0.016 0.000 1.873 245 A HA -0.138 4.368 4.320 0.310 0.000 0.215 245 A C 2.486 179.973 177.584 -0.161 0.000 1.186 245 A CA 1.649 53.639 52.037 -0.078 0.000 0.616 245 A CB -0.393 18.604 19.000 -0.006 0.000 0.823 245 A HN 0.331 nan 8.150 nan 0.000 0.442 246 M N -1.064 118.461 119.600 -0.125 0.000 2.200 246 M HA 0.103 4.769 4.480 0.310 0.000 0.265 246 M C 1.979 178.234 176.300 -0.076 0.000 1.066 246 M CA 1.041 56.327 55.300 -0.024 0.000 1.127 246 M CB -1.323 31.356 32.600 0.131 0.000 1.379 246 M HN 0.321 nan 8.290 nan 0.000 0.420 247 L N 0.208 121.356 121.223 -0.126 0.000 2.376 247 L HA -0.097 4.428 4.340 0.310 0.000 0.219 247 L C 2.486 179.276 176.870 -0.133 0.000 1.133 247 L CA 0.972 55.739 54.840 -0.122 0.000 0.816 247 L CB -0.423 41.576 42.059 -0.101 0.000 0.933 247 L HN 0.376 nan 8.230 nan 0.000 0.449 248 S N -0.734 114.859 115.700 -0.179 0.000 2.481 248 S HA 0.023 4.679 4.470 0.310 0.000 0.231 248 S C 0.962 175.508 174.600 -0.090 0.000 0.996 248 S CA -0.106 57.998 58.200 -0.159 0.000 0.942 248 S CB -0.601 62.462 63.200 -0.228 0.000 0.768 248 S HN 0.239 nan 8.310 nan 0.000 0.520 249 I N 2.995 123.529 120.570 -0.060 0.000 2.648 249 I HA 0.199 4.555 4.170 0.310 0.000 0.284 249 I C -2.354 173.794 176.117 0.051 0.000 1.153 249 I CA -2.230 59.086 61.300 0.026 0.000 1.426 249 I CB 0.189 38.273 38.000 0.140 0.000 1.381 249 I HN 0.021 nan 8.210 nan 0.000 0.571 250 P HA -0.004 nan 4.420 nan 0.000 0.265 250 P C 0.366 177.758 177.300 0.153 0.000 1.193 250 P CA 0.661 63.806 63.100 0.075 0.000 0.765 250 P CB 0.858 32.594 31.700 0.061 0.000 0.823 251 A N 2.210 125.090 122.820 0.100 0.000 3.907 251 A HA -0.207 4.299 4.320 0.310 0.000 0.257 251 A C 0.865 178.469 177.584 0.034 0.000 0.945 251 A CA 1.215 53.332 52.037 0.134 0.000 1.394 251 A CB -2.904 16.248 19.000 0.253 0.000 1.011 251 A HN 0.667 nan 8.150 nan 0.000 0.829 252 S N 0.211 115.816 115.700 -0.159 0.000 2.537 252 S HA 0.525 5.181 4.470 0.310 0.000 0.286 252 S C 0.469 174.921 174.600 -0.247 0.000 1.299 252 S CA 0.328 58.211 58.200 -0.529 0.000 1.067 252 S CB 0.963 63.830 63.200 -0.555 0.000 0.864 252 S HN 0.365 nan 8.310 nan 0.000 0.494 253 K N 2.048 122.318 120.400 -0.218 0.000 2.478 253 K HA 0.387 4.893 4.320 0.310 0.000 0.205 253 K C 0.729 177.296 176.600 -0.057 0.000 1.033 253 K CA 0.216 56.442 56.287 -0.102 0.000 1.091 253 K CB 0.553 33.011 32.500 -0.071 0.000 0.844 253 K HN 0.918 nan 8.250 nan 0.000 0.507 254 G N 0.636 109.404 108.800 -0.053 0.000 2.336 254 G HA2 0.408 4.554 3.960 0.310 0.000 0.286 254 G HA3 0.408 4.554 3.960 0.310 0.000 0.286 254 G C -2.076 172.921 174.900 0.161 0.000 1.269 254 G CA -0.813 44.327 45.100 0.067 0.000 0.873 254 G HN 0.037 nan 8.290 nan 0.000 0.494 255 F N 0.672 120.655 119.950 0.055 0.000 2.680 255 F HA 0.594 5.282 4.527 0.268 0.000 0.315 255 F C -1.544 174.320 175.800 0.106 0.000 1.099 255 F CA -0.370 57.667 58.000 0.062 0.000 1.033 255 F CB 1.577 40.570 39.000 -0.012 0.000 1.285 255 F HN 0.919 nan 8.300 nan 0.000 0.457 256 E N 6.221 126.085 120.200 -0.561 0.000 2.366 256 E HA 0.654 5.190 4.350 0.310 0.000 0.278 256 E C -2.049 174.210 176.600 -0.568 0.000 0.923 256 E CA -1.051 55.130 56.400 -0.364 0.000 0.761 256 E CB 3.196 32.881 29.700 -0.025 0.000 1.231 256 E HN 0.750 nan 8.360 nan 0.000 0.443 257 I N 1.822 122.206 120.570 -0.310 0.000 2.569 257 I HA 0.571 4.927 4.170 0.310 0.000 0.296 257 I C 0.686 176.657 176.117 -0.244 0.000 1.028 257 I CA 0.272 61.428 61.300 -0.241 0.000 1.082 257 I CB 1.358 39.323 38.000 -0.058 0.000 1.264 257 I HN 0.969 nan 8.210 nan 0.000 0.429 258 G N 4.424 112.903 108.800 -0.536 0.000 2.591 258 G HA2 -0.401 3.745 3.960 0.310 0.000 0.298 258 G HA3 -0.401 3.745 3.960 0.310 0.000 0.298 258 G C 0.820 175.708 174.900 -0.021 0.000 1.195 258 G CA 0.690 45.481 45.100 -0.514 0.000 0.989 258 G HN 1.107 nan 8.290 nan 0.000 0.551 259 S N 1.094 116.810 115.700 0.027 0.000 2.423 259 S HA 0.295 4.951 4.470 0.310 0.000 0.231 259 S C 2.631 177.299 174.600 0.114 0.000 1.014 259 S CA 1.447 59.714 58.200 0.112 0.000 0.965 259 S CB -0.842 62.465 63.200 0.178 0.000 0.785 259 S HN 2.826 nan 8.310 nan 0.000 0.495 260 G N 1.536 110.352 108.800 0.028 0.000 2.596 260 G HA2 -0.332 3.814 3.960 0.310 0.000 0.295 260 G HA3 -0.332 3.814 3.960 0.310 0.000 0.295 260 G C 0.338 175.211 174.900 -0.044 0.000 1.240 260 G CA 0.479 45.555 45.100 -0.040 0.000 0.985 260 G HN 0.397 nan 8.290 nan 0.000 0.555 261 F N 2.008 121.982 119.950 0.040 0.000 2.163 261 F HA 0.024 4.734 4.527 0.304 0.000 0.297 261 F C 3.139 178.969 175.800 0.050 0.000 1.094 261 F CA 2.280 60.303 58.000 0.038 0.000 1.290 261 F CB -0.364 38.648 39.000 0.019 0.000 1.017 261 F HN 0.600 nan 8.300 nan 0.000 0.483 262 Q N -0.467 119.475 119.800 0.237 0.000 2.170 262 Q HA -0.084 4.441 4.340 0.310 0.000 0.203 262 Q C 2.246 178.342 176.000 0.160 0.000 0.976 262 Q CA 1.510 57.406 55.803 0.156 0.000 0.858 262 Q CB -1.199 27.603 28.738 0.107 0.000 0.907 262 Q HN 0.406 nan 8.270 nan 0.000 0.433 263 G N 0.979 109.906 108.800 0.211 0.000 2.708 263 G HA2 -0.020 4.126 3.960 0.310 0.000 0.210 263 G HA3 -0.020 4.126 3.960 0.310 0.000 0.210 263 G C 1.353 176.403 174.900 0.251 0.000 1.141 263 G CA 0.288 45.578 45.100 0.317 0.000 0.788 263 G HN 0.220 nan 8.290 nan 0.000 0.531 264 V N 1.488 121.489 119.914 0.144 0.000 2.515 264 V HA -0.156 4.150 4.120 0.310 0.000 0.250 264 V C 3.039 179.170 176.094 0.062 0.000 1.058 264 V CA 2.129 64.476 62.300 0.078 0.000 1.064 264 V CB -0.105 31.769 31.823 0.084 0.000 0.675 264 V HN 0.592 nan 8.190 nan 0.000 0.461 265 S N -0.907 114.835 115.700 0.071 0.000 2.561 265 S HA 0.071 4.727 4.470 0.310 0.000 0.225 265 S C 0.620 175.232 174.600 0.020 0.000 0.977 265 S CA -0.001 58.223 58.200 0.039 0.000 0.926 265 S CB -0.244 62.975 63.200 0.032 0.000 0.769 265 S HN 0.244 nan 8.310 nan 0.000 0.533 266 V N 3.655 123.593 119.914 0.039 0.000 2.439 266 V HA 0.431 4.737 4.120 0.310 0.000 0.282 266 V C -2.195 173.946 176.094 0.077 0.000 1.039 266 V CA -2.087 60.214 62.300 0.002 0.000 0.913 266 V CB 1.011 32.752 31.823 -0.136 0.000 0.983 266 V HN 0.228 nan 8.190 nan 0.000 0.460 267 P HA 0.157 nan 4.420 nan 0.000 0.271 267 P C 1.077 178.426 177.300 0.080 0.000 1.233 267 P CA 0.090 63.221 63.100 0.051 0.000 0.789 267 P CB 0.628 32.367 31.700 0.065 0.000 0.951 268 G N 0.881 109.689 108.800 0.014 0.000 2.545 268 G HA2 -0.310 3.836 3.960 0.310 0.000 0.217 268 G HA3 -0.310 3.836 3.960 0.310 0.000 0.217 268 G C 1.669 176.641 174.900 0.119 0.000 1.218 268 G CA 1.502 46.606 45.100 0.006 0.000 0.787 268 G HN 0.603 nan 8.290 nan 0.000 0.571 269 S N 0.767 116.537 115.700 0.117 0.000 2.381 269 S HA -0.243 4.413 4.470 0.310 0.000 0.230 269 S C 2.120 176.849 174.600 0.214 0.000 1.052 269 S CA 2.045 60.334 58.200 0.149 0.000 1.068 269 S CB -0.481 62.799 63.200 0.133 0.000 0.918 269 S HN 0.451 nan 8.310 nan 0.000 0.448 270 K N -0.120 120.425 120.400 0.242 0.000 2.283 270 K HA -0.043 4.463 4.320 0.310 0.000 0.202 270 K C 2.131 178.937 176.600 0.344 0.000 1.048 270 K CA 1.240 57.688 56.287 0.268 0.000 0.948 270 K CB -0.206 32.357 32.500 0.105 0.000 0.742 270 K HN 0.524 nan 8.250 nan 0.000 0.458 271 H N 0.283 119.489 119.070 0.227 0.000 2.326 271 H HA 0.006 4.748 4.556 0.309 0.000 0.301 271 H C 1.404 176.775 175.328 0.071 0.000 1.081 271 H CA 1.476 57.638 56.048 0.190 0.000 1.334 271 H CB 0.205 30.047 29.762 0.134 0.000 1.385 271 H HN 0.181 nan 8.280 nan 0.000 0.504 272 N N 0.408 119.231 118.700 0.205 0.000 2.282 272 N HA -0.020 4.906 4.740 0.310 0.000 0.185 272 N C -0.377 175.187 175.510 0.089 0.000 1.099 272 N CA 0.143 53.260 53.050 0.112 0.000 0.878 272 N CB 0.397 38.943 38.487 0.099 0.000 0.993 272 N HN 0.279 nan 8.380 nan 0.000 0.481 273 D N 1.551 122.029 120.400 0.130 0.000 2.424 273 D HA 0.097 4.923 4.640 0.310 0.000 0.244 273 D C -1.374 174.964 176.300 0.064 0.000 1.134 273 D CA -1.433 52.651 54.000 0.139 0.000 0.881 273 D CB 1.415 42.349 40.800 0.222 0.000 1.191 273 D HN 0.014 nan 8.370 nan 0.000 0.445 274 P HA 0.007 nan 4.420 nan 0.000 0.226 274 P C -0.531 176.395 177.300 -0.623 0.000 1.153 274 P CA 0.738 63.677 63.100 -0.269 0.000 0.777 274 P CB 0.217 31.748 31.700 -0.281 0.000 0.794 275 F N -1.701 118.254 119.950 0.007 0.000 2.539 275 F HA 0.396 5.110 4.527 0.312 0.000 0.318 275 F C -0.420 175.368 175.800 -0.019 0.000 1.135 275 F CA -1.249 56.679 58.000 -0.120 0.000 0.915 275 F CB 1.370 40.254 39.000 -0.194 0.000 1.176 275 F HN -0.283 nan 8.300 nan 0.000 0.440 276 Y N 4.462 124.724 120.300 -0.064 0.000 2.345 276 Y HA 0.649 5.386 4.550 0.312 0.000 0.331 276 Y C -1.532 174.328 175.900 -0.068 0.000 0.959 276 Y CA -1.560 56.562 58.100 0.035 0.000 1.204 276 Y CB 0.548 39.087 38.460 0.133 0.000 1.135 276 Y HN 0.494 nan 8.280 nan 0.000 0.477 287 K N 1.858 122.118 120.400 -0.233 0.000 2.547 287 K HA 0.417 4.923 4.320 0.310 0.000 0.275 287 K C 0.812 177.332 176.600 -0.133 0.000 1.001 287 K CA 0.909 57.111 56.287 -0.142 0.000 1.111 287 K CB -1.290 31.129 32.500 -0.134 0.000 0.832 287 K HN 1.580 nan 8.250 nan 0.000 0.485 288 T N -0.617 113.846 114.554 -0.151 0.000 2.927 288 T HA 0.311 4.847 4.350 0.310 0.000 0.281 288 T C 0.314 174.923 174.700 -0.153 0.000 0.998 288 T CA -0.835 61.175 62.100 -0.150 0.000 1.019 288 T CB 0.972 69.741 68.868 -0.164 0.000 1.061 288 T HN 0.604 nan 8.240 nan 0.000 0.518 289 N N 1.861 120.516 118.700 -0.075 0.000 2.411 289 N HA -0.012 4.914 4.740 0.310 0.000 0.282 289 N C 0.187 175.716 175.510 0.032 0.000 1.322 289 N CA 0.136 53.198 53.050 0.020 0.000 0.943 289 N CB -0.260 38.317 38.487 0.150 0.000 1.266 289 N HN 0.520 nan 8.380 nan 0.000 0.486 290 N N 0.638 119.278 118.700 -0.101 0.000 2.348 290 N HA -0.059 4.867 4.740 0.310 0.000 0.183 290 N C 1.375 176.837 175.510 -0.079 0.000 1.094 290 N CA 0.322 53.258 53.050 -0.189 0.000 0.885 290 N CB 0.143 38.351 38.487 -0.466 0.000 1.065 290 N HN 0.546 nan 8.380 nan 0.000 0.472 291 S N -0.060 115.606 115.700 -0.057 0.000 2.428 291 S HA 0.099 4.755 4.470 0.310 0.000 0.230 291 S C 1.529 176.041 174.600 -0.147 0.000 1.014 291 S CA 0.981 59.147 58.200 -0.057 0.000 0.957 291 S CB -0.146 63.037 63.200 -0.029 0.000 0.784 291 S HN 0.346 nan 8.310 nan 0.000 0.499 292 G N 0.574 109.221 108.800 -0.254 0.000 2.137 292 G HA2 0.169 4.315 3.960 0.310 0.000 0.237 292 G HA3 0.169 4.315 3.960 0.310 0.000 0.237 292 G C 1.001 175.799 174.900 -0.170 0.000 1.002 292 G CA 0.303 45.106 45.100 -0.496 0.000 0.702 292 G HN 1.841 nan 8.290 nan 0.000 0.515 293 G N -2.726 106.038 108.800 -0.061 0.000 2.141 293 G HA2 0.184 4.330 3.960 0.310 0.000 0.242 293 G HA3 0.184 4.330 3.960 0.310 0.000 0.242 293 G C 0.771 175.668 174.900 -0.004 0.000 0.982 293 G CA 1.228 46.325 45.100 -0.005 0.000 0.662 293 G HN 2.376 nan 8.290 nan 0.000 0.527 294 V N -3.470 116.434 119.914 -0.017 0.000 2.876 294 V HA 0.929 5.235 4.120 0.310 0.000 0.312 294 V C -0.652 175.435 176.094 -0.012 0.000 1.085 294 V CA -1.064 61.230 62.300 -0.009 0.000 0.945 294 V CB 2.059 33.880 31.823 -0.004 0.000 1.017 294 V HN 0.343 nan 8.190 nan 0.000 0.428 295 Q N 2.014 121.808 119.800 -0.010 0.000 2.263 295 Q HA 0.603 5.128 4.340 0.310 0.000 0.266 295 Q C 0.514 176.506 176.000 -0.014 0.000 1.002 295 Q CA -0.358 55.439 55.803 -0.011 0.000 0.790 295 Q CB 1.910 30.643 28.738 -0.008 0.000 1.272 295 Q HN 1.862 nan 8.270 nan 0.000 0.435 296 G N 1.335 110.124 108.800 -0.018 0.000 2.203 296 G HA2 -0.251 3.894 3.960 0.310 0.000 0.263 296 G HA3 -0.251 3.894 3.960 0.310 0.000 0.263 296 G C 0.732 175.615 174.900 -0.028 0.000 1.012 296 G CA 0.632 45.717 45.100 -0.025 0.000 0.749 296 G HN 1.486 nan 8.290 nan 0.000 0.512 297 G N -1.125 107.661 108.800 -0.023 0.000 2.143 297 G HA2 -0.064 4.082 3.960 0.310 0.000 0.249 297 G HA3 -0.064 4.082 3.960 0.310 0.000 0.249 297 G C 0.414 175.304 174.900 -0.017 0.000 0.981 297 G CA 0.821 45.907 45.100 -0.023 0.000 0.665 297 G HN 2.328 nan 8.290 nan 0.000 0.528 298 I N -1.663 118.900 120.570 -0.012 0.000 2.647 298 I HA 0.761 5.117 4.170 0.310 0.000 0.295 298 I C 0.397 176.513 176.117 -0.002 0.000 1.078 298 I CA -0.493 60.803 61.300 -0.006 0.000 1.048 298 I CB 2.092 40.088 38.000 -0.006 0.000 1.239 298 I HN 0.462 nan 8.210 nan 0.000 0.421 299 S N 3.462 119.163 115.700 0.003 0.000 2.593 299 S HA -0.046 4.610 4.470 0.310 0.000 0.300 299 S C 0.577 175.179 174.600 0.003 0.000 1.267 299 S CA 0.214 58.418 58.200 0.007 0.000 1.065 299 S CB 0.052 63.259 63.200 0.011 0.000 0.807 299 S HN 0.895 nan 8.310 nan 0.000 0.499 300 N N 2.274 120.975 118.700 0.002 0.000 2.235 300 N HA 0.256 5.181 4.740 0.310 0.000 0.209 300 N C 1.229 176.738 175.510 -0.001 0.000 1.122 300 N CA 0.196 53.245 53.050 -0.001 0.000 0.845 300 N CB -0.091 38.394 38.487 -0.004 0.000 1.004 300 N HN 1.186 nan 8.380 nan 0.000 0.499 301 G N -0.343 108.459 108.800 0.002 0.000 2.268 301 G HA2 -0.310 3.836 3.960 0.310 0.000 0.240 301 G HA3 -0.310 3.836 3.960 0.310 0.000 0.240 301 G C -0.080 174.821 174.900 0.003 0.000 1.010 301 G CA 0.212 45.313 45.100 0.001 0.000 0.618 301 G HN 0.486 nan 8.290 nan 0.000 0.516 302 E N 0.913 121.117 120.200 0.006 0.000 2.391 302 E HA 0.353 4.889 4.350 0.310 0.000 0.255 302 E C 0.345 176.964 176.600 0.032 0.000 1.187 302 E CA -0.641 55.766 56.400 0.013 0.000 0.941 302 E CB 0.228 29.935 29.700 0.012 0.000 1.010 302 E HN 0.310 nan 8.360 nan 0.000 0.458 303 N N 0.845 119.574 118.700 0.048 0.000 2.441 303 N HA 0.053 4.979 4.740 0.310 0.000 0.251 303 N C -0.525 175.060 175.510 0.125 0.000 1.242 303 N CA 0.453 53.552 53.050 0.082 0.000 0.898 303 N CB 0.324 38.863 38.487 0.086 0.000 1.100 303 N HN 0.303 nan 8.380 nan 0.000 0.443 304 I N 2.422 123.069 120.570 0.127 0.000 2.359 304 I HA 0.271 4.627 4.170 0.310 0.000 0.294 304 I C -0.696 175.544 176.117 0.204 0.000 0.987 304 I CA -0.825 60.552 61.300 0.128 0.000 1.225 304 I CB 0.552 38.646 38.000 0.157 0.000 1.366 304 I HN 0.514 nan 8.210 nan 0.000 0.466 305 Y N 5.697 126.050 120.300 0.087 0.000 2.513 305 Y HA 0.769 5.496 4.550 0.295 0.000 0.340 305 Y C -1.290 174.629 175.900 0.032 0.000 1.055 305 Y CA -1.538 56.542 58.100 -0.032 0.000 1.020 305 Y CB 1.322 39.763 38.460 -0.031 0.000 1.301 305 Y HN 0.445 nan 8.280 nan 0.000 0.453 306 F N -0.719 119.231 119.950 0.001 0.000 2.711 306 F HA 0.904 5.470 4.527 0.066 0.000 0.313 306 F C -1.317 174.381 175.800 -0.169 0.000 1.141 306 F CA -1.350 56.509 58.000 -0.235 0.000 0.941 306 F CB 1.682 40.411 39.000 -0.451 0.000 1.349 306 F HN 0.506 nan 8.300 nan 0.000 0.464 307 S N 0.477 116.130 115.700 -0.078 0.000 2.549 307 S HA 0.816 5.472 4.470 0.310 0.000 0.280 307 S C -1.621 172.985 174.600 0.010 0.000 1.109 307 S CA -0.729 57.439 58.200 -0.053 0.000 0.905 307 S CB 2.224 65.397 63.200 -0.044 0.000 1.081 307 S HN 0.632 nan 8.310 nan 0.000 0.477 308 V N 4.198 124.157 119.914 0.075 0.000 2.525 308 V HA 0.510 4.816 4.120 0.310 0.000 0.299 308 V C -2.439 173.641 176.094 -0.023 0.000 1.034 308 V CA -1.938 60.385 62.300 0.038 0.000 0.863 308 V CB 1.856 33.738 31.823 0.099 0.000 0.999 308 V HN 0.661 nan 8.190 nan 0.000 0.423 309 P HA 0.465 nan 4.420 nan 0.000 0.284 309 P C -1.271 175.885 177.300 -0.239 0.000 1.253 309 P CA -0.244 62.819 63.100 -0.061 0.000 0.800 309 P CB 0.929 32.594 31.700 -0.059 0.000 0.961 310 F N 1.593 121.546 119.950 0.005 0.000 2.495 310 F HA 0.400 5.091 4.527 0.273 0.000 0.327 310 F C 1.145 176.940 175.800 -0.008 0.000 1.103 310 F CA -0.775 57.228 58.000 0.004 0.000 0.949 310 F CB 2.206 41.209 39.000 0.004 0.000 1.142 310 F HN 0.214 nan 8.300 nan 0.000 0.457 311 K N 0.382 120.865 120.400 0.139 0.000 2.144 311 K HA 0.384 4.889 4.320 0.310 0.000 0.270 311 K C 0.523 177.179 176.600 0.093 0.000 1.005 311 K CA -0.284 56.050 56.287 0.079 0.000 0.932 311 K CB 1.478 33.999 32.500 0.036 0.000 1.021 311 K HN 0.641 nan 8.250 nan 0.000 0.462 312 S N 1.224 116.955 115.700 0.050 0.000 2.399 312 S HA -0.068 4.588 4.470 0.310 0.000 0.231 312 S C 0.945 175.598 174.600 0.088 0.000 1.022 312 S CA 0.747 58.974 58.200 0.045 0.000 0.983 312 S CB -0.709 62.485 63.200 -0.009 0.000 0.803 312 S HN 0.486 nan 8.310 nan 0.000 0.480 338 H N -0.487 118.586 119.070 0.004 0.000 3.980 338 H HA 0.458 5.199 4.556 0.308 0.000 0.225 338 H C -0.210 175.118 175.328 0.000 0.000 1.531 338 H CA 0.084 56.133 56.048 0.001 0.000 1.357 338 H CB 0.742 30.507 29.762 0.005 0.000 0.873 338 H HN 0.563 nan 8.280 nan 0.000 0.645 339 D N -1.714 118.783 120.400 0.161 0.000 2.293 339 D HA 0.013 4.839 4.640 0.310 0.000 0.087 339 D C -1.530 174.801 176.300 0.050 0.000 1.480 339 D CA 0.080 54.122 54.000 0.071 0.000 1.256 339 D CB -0.575 40.248 40.800 0.039 0.000 2.592 339 D HN 0.284 nan 8.370 nan 0.000 0.209 340 P HA 0.296 nan 4.420 nan 0.000 0.255 340 P C 0.023 177.326 177.300 0.006 0.000 1.301 340 P CA 0.364 63.470 63.100 0.011 0.000 0.817 340 P CB -0.068 31.631 31.700 -0.001 0.000 1.259 341 A N 0.217 123.040 122.820 0.004 0.000 2.324 341 A HA 0.115 4.621 4.320 0.310 0.000 0.240 341 A C 1.741 179.303 177.584 -0.038 0.000 1.347 341 A CA 0.028 52.059 52.037 -0.012 0.000 1.036 341 A CB -1.162 17.833 19.000 -0.008 0.000 0.917 341 A HN 0.140 nan 8.150 nan 0.000 0.519 342 V N -0.424 119.466 119.914 -0.040 0.000 2.307 342 V HA -0.174 4.131 4.120 0.310 0.000 0.245 342 V C 2.454 178.434 176.094 -0.191 0.000 1.045 342 V CA 3.124 65.376 62.300 -0.081 0.000 1.024 342 V CB -0.589 31.220 31.823 -0.025 0.000 0.651 342 V HN 0.631 nan 8.190 nan 0.000 0.449 343 T N 1.030 115.489 114.554 -0.160 0.000 2.674 343 T HA -0.074 4.461 4.350 0.310 0.000 0.265 343 T C -0.154 174.412 174.700 -0.223 0.000 1.039 343 T CA 2.155 64.113 62.100 -0.237 0.000 1.150 343 T CB -1.286 67.541 68.868 -0.068 0.000 0.864 343 T HN 0.498 nan 8.240 nan 0.000 0.427 344 P HA 0.009 nan 4.420 nan 0.000 0.222 344 P C 1.212 178.452 177.300 -0.101 0.000 1.147 344 P CA 0.975 64.026 63.100 -0.082 0.000 0.790 344 P CB -0.061 31.616 31.700 -0.040 0.000 0.780 345 R N -0.693 119.730 120.500 -0.130 0.000 2.240 345 R HA 0.198 4.724 4.340 0.310 0.000 0.203 345 R C 2.112 178.317 176.300 -0.158 0.000 1.011 345 R CA 0.779 56.809 56.100 -0.116 0.000 1.007 345 R CB -0.591 29.652 30.300 -0.096 0.000 0.911 345 R HN 0.114 nan 8.270 nan 0.000 0.468 346 A N 1.177 123.824 122.820 -0.289 0.000 2.067 346 A HA -0.109 4.397 4.320 0.310 0.000 0.219 346 A C 1.879 179.366 177.584 -0.162 0.000 1.158 346 A CA 0.877 52.701 52.037 -0.355 0.000 0.661 346 A CB -0.252 18.165 19.000 -0.972 0.000 0.801 346 A HN 0.095 nan 8.150 nan 0.000 0.452 347 I N 0.522 121.021 120.570 -0.119 0.000 2.118 347 I HA -0.191 4.165 4.170 0.310 0.000 0.241 347 I C -0.598 175.515 176.117 -0.006 0.000 1.070 347 I CA 1.970 63.246 61.300 -0.040 0.000 1.327 347 I CB -0.871 37.120 38.000 -0.016 0.000 1.034 347 I HN 0.206 nan 8.210 nan 0.000 0.405 348 P HA -0.099 nan 4.420 nan 0.000 0.218 348 P C 2.015 179.322 177.300 0.011 0.000 1.149 348 P CA 1.492 64.594 63.100 0.003 0.000 0.817 348 P CB -0.074 31.622 31.700 -0.007 0.000 0.785 349 I N -1.252 119.319 120.570 0.003 0.000 2.202 349 I HA -0.176 4.180 4.170 0.310 0.000 0.242 349 I C 2.160 178.313 176.117 0.061 0.000 1.091 349 I CA 1.266 62.577 61.300 0.019 0.000 1.368 349 I CB -0.939 37.070 38.000 0.017 0.000 1.058 349 I HN -0.179 nan 8.210 nan 0.000 0.410 350 V N 1.088 121.063 119.914 0.101 0.000 2.407 350 V HA -0.260 4.046 4.120 0.310 0.000 0.248 350 V C 2.365 178.553 176.094 0.157 0.000 1.055 350 V CA 1.891 64.297 62.300 0.177 0.000 1.049 350 V CB -0.716 31.236 31.823 0.216 0.000 0.662 350 V HN 0.449 nan 8.190 nan 0.000 0.455 351 E N 0.301 120.561 120.200 0.100 0.000 2.072 351 E HA -0.139 4.397 4.350 0.310 0.000 0.191 351 E C 2.370 179.015 176.600 0.075 0.000 0.985 351 E CA 1.190 57.644 56.400 0.091 0.000 0.801 351 E CB -0.359 29.377 29.700 0.060 0.000 0.750 351 E HN 0.594 nan 8.360 nan 0.000 0.452 352 A N 1.494 124.343 122.820 0.049 0.000 1.883 352 A HA -0.212 4.294 4.320 0.310 0.000 0.217 352 A C 2.194 179.784 177.584 0.010 0.000 1.186 352 A CA 1.461 53.515 52.037 0.028 0.000 0.624 352 A CB -0.359 18.648 19.000 0.011 0.000 0.822 352 A HN 0.117 nan 8.150 nan 0.000 0.444 353 M N -0.437 119.157 119.600 -0.011 0.000 2.132 353 M HA -0.100 4.566 4.480 0.310 0.000 0.263 353 M C 2.206 178.516 176.300 0.017 0.000 1.065 353 M CA 2.020 57.273 55.300 -0.078 0.000 1.122 353 M CB -1.967 30.574 32.600 -0.099 0.000 1.365 353 M HN 0.460 nan 8.290 nan 0.000 0.411 354 T N 1.261 115.872 114.554 0.096 0.000 2.759 354 T HA -0.101 4.435 4.350 0.310 0.000 0.269 354 T C 1.900 176.656 174.700 0.093 0.000 1.042 354 T CA 1.613 63.798 62.100 0.142 0.000 1.140 354 T CB -0.334 68.692 68.868 0.263 0.000 0.864 354 T HN 0.492 nan 8.240 nan 0.000 0.455 355 A N 1.135 123.993 122.820 0.062 0.000 1.898 355 A HA 0.049 4.555 4.320 0.310 0.000 0.216 355 A C 2.284 179.850 177.584 -0.029 0.000 1.181 355 A CA 1.123 53.172 52.037 0.019 0.000 0.620 355 A CB -0.714 18.295 19.000 0.015 0.000 0.819 355 A HN 0.482 nan 8.150 nan 0.000 0.442 356 L N -0.633 120.602 121.223 0.019 0.000 2.072 356 L HA -0.116 4.410 4.340 0.310 0.000 0.205 356 L C 2.478 179.433 176.870 0.142 0.000 1.079 356 L CA 0.864 55.739 54.840 0.058 0.000 0.752 356 L CB -0.631 41.575 42.059 0.244 0.000 0.906 356 L HN 0.213 nan 8.230 nan 0.000 0.436 357 V N 0.170 120.221 119.914 0.228 0.000 2.343 357 V HA -0.282 4.024 4.120 0.310 0.000 0.247 357 V C 2.390 178.527 176.094 0.071 0.000 1.051 357 V CA 1.666 64.086 62.300 0.201 0.000 1.036 357 V CB -0.384 31.545 31.823 0.177 0.000 0.654 357 V HN 0.344 nan 8.190 nan 0.000 0.451 358 L N -0.235 121.014 121.223 0.043 0.000 2.072 358 L HA -0.082 4.444 4.340 0.310 0.000 0.205 358 L C 2.713 179.586 176.870 0.004 0.000 1.079 358 L CA 1.373 56.227 54.840 0.024 0.000 0.752 358 L CB -0.700 41.377 42.059 0.030 0.000 0.906 358 L HN 0.357 nan 8.230 nan 0.000 0.436 359 A N -0.221 122.558 122.820 -0.068 0.000 1.902 359 A HA -0.276 4.230 4.320 0.310 0.000 0.217 359 A C 1.953 179.528 177.584 -0.015 0.000 1.181 359 A CA 2.039 54.033 52.037 -0.072 0.000 0.623 359 A CB -0.595 18.082 19.000 -0.539 0.000 0.818 359 A HN 0.388 nan 8.150 nan 0.000 0.443 360 D N -0.082 120.292 120.400 -0.043 0.000 2.123 360 D HA -0.067 4.759 4.640 0.310 0.000 0.196 360 D C 2.006 178.339 176.300 0.054 0.000 0.992 360 D CA 1.655 55.695 54.000 0.065 0.000 0.833 360 D CB -0.206 40.622 40.800 0.046 0.000 0.954 360 D HN 0.341 nan 8.370 nan 0.000 0.455 361 A N -0.355 122.487 122.820 0.036 0.000 2.014 361 A HA -0.021 4.485 4.320 0.310 0.000 0.218 361 A C 2.069 179.682 177.584 0.048 0.000 1.163 361 A CA 0.795 52.850 52.037 0.030 0.000 0.652 361 A CB -0.531 18.481 19.000 0.019 0.000 0.808 361 A HN 0.346 nan 8.150 nan 0.000 0.449 362 L N -0.116 121.153 121.223 0.077 0.000 2.044 362 L HA -0.034 4.492 4.340 0.310 0.000 0.205 362 L C 2.269 179.213 176.870 0.123 0.000 1.075 362 L CA 1.469 56.365 54.840 0.095 0.000 0.747 362 L CB -0.532 41.605 42.059 0.130 0.000 0.903 362 L HN 0.384 nan 8.230 nan 0.000 0.435 363 L N -0.601 120.722 121.223 0.167 0.000 1.971 363 L HA -0.313 4.213 4.340 0.310 0.000 0.215 363 L C 2.547 179.459 176.870 0.070 0.000 1.072 363 L CA 2.119 57.036 54.840 0.127 0.000 0.758 363 L CB -0.756 41.372 42.059 0.115 0.000 0.889 363 L HN 0.291 nan 8.230 nan 0.000 0.433 364 I N -0.744 119.859 120.570 0.054 0.000 2.423 364 I HA -0.294 4.062 4.170 0.310 0.000 0.254 364 I C 2.718 178.854 176.117 0.031 0.000 1.151 364 I CA 1.087 62.407 61.300 0.034 0.000 1.421 364 I CB -0.410 37.603 38.000 0.021 0.000 1.079 364 I HN 0.494 nan 8.210 nan 0.000 0.431 365 Q N 1.837 121.656 119.800 0.031 0.000 2.089 365 Q HA -0.201 4.325 4.340 0.310 0.000 0.195 365 Q C 2.165 178.166 176.000 0.003 0.000 0.963 365 Q CA 1.354 57.169 55.803 0.020 0.000 0.834 365 Q CB 0.042 28.790 28.738 0.018 0.000 0.906 365 Q HN 0.387 nan 8.270 nan 0.000 0.452 366 K N 0.243 120.646 120.400 0.005 0.000 2.089 366 K HA -0.181 4.325 4.320 0.310 0.000 0.210 366 K C 1.977 178.532 176.600 -0.075 0.000 1.048 366 K CA 1.588 57.859 56.287 -0.027 0.000 0.926 366 K CB -0.257 32.253 32.500 0.016 0.000 0.714 366 K HN 0.258 nan 8.250 nan 0.000 0.448 367 A N 0.969 123.772 122.820 -0.028 0.000 1.940 367 A HA -0.160 4.346 4.320 0.310 0.000 0.219 367 A C 1.914 179.497 177.584 -0.001 0.000 1.176 367 A CA 1.483 53.510 52.037 -0.016 0.000 0.631 367 A CB -0.321 18.701 19.000 0.037 0.000 0.814 367 A HN 0.259 nan 8.150 nan 0.000 0.446 368 R N -0.291 120.230 120.500 0.035 0.000 2.290 368 R HA 0.066 4.591 4.340 0.310 0.000 0.197 368 R C -0.512 175.858 176.300 0.116 0.000 0.913 368 R CA -0.108 56.095 56.100 0.171 0.000 1.040 368 R CB -0.146 30.235 30.300 0.136 0.000 0.992 368 R HN 0.419 nan 8.270 nan 0.000 0.500 369 D N 1.001 121.341 120.400 -0.099 0.000 2.451 369 D HA 0.027 4.853 4.640 0.310 0.000 0.254 369 D C -0.514 175.557 176.300 -0.381 0.000 1.204 369 D CA 1.021 54.940 54.000 -0.135 0.000 0.896 369 D CB 0.192 40.912 40.800 -0.133 0.000 1.136 369 D HN -0.153 nan 8.370 nan 0.000 0.499 370 F N 0.000 119.954 119.950 0.007 0.000 2.286 370 F HA 0.000 4.713 4.527 0.310 0.000 0.279 370 F CA 0.000 58.004 58.000 0.007 0.000 1.383 370 F CB 0.000 39.003 39.000 0.005 0.000 1.145 370 F HN 0.000 nan 8.300 nan 0.000 0.574