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 3cvs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA 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 0.000 176.208 176.300 -0.153 0.000 1.140 1 M CA 0.000 55.201 55.300 -0.165 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.208 0.000 1.302 2 Y N 2.469 122.797 120.300 0.046 0.000 2.304 2 Y HA 0.464 5.015 4.550 0.001 0.000 0.327 2 Y C 1.031 176.998 175.900 0.111 0.000 1.209 2 Y CA 0.250 58.388 58.100 0.064 0.000 1.299 2 Y CB 0.714 39.208 38.460 0.057 0.000 1.249 2 Y HN 0.322 nan 8.280 nan 0.000 0.519 3 T N 1.895 116.612 114.554 0.273 0.000 2.893 3 T HA 0.819 5.170 4.350 0.001 0.000 0.293 3 T C -1.117 173.667 174.700 0.139 0.000 1.027 3 T CA -0.893 61.329 62.100 0.203 0.000 0.988 3 T CB 0.844 69.837 68.868 0.209 0.000 1.043 3 T HN 0.513 nan 8.240 nan 0.000 0.461 4 L N 2.165 123.452 121.223 0.107 0.000 2.333 4 L HA 0.623 4.964 4.340 0.001 0.000 0.263 4 L C -0.187 176.743 176.870 0.098 0.000 1.014 4 L CA -1.219 53.692 54.840 0.118 0.000 0.820 4 L CB 2.263 44.421 42.059 0.165 0.000 1.352 4 L HN 0.679 nan 8.230 nan 0.000 0.421 5 N N -0.080 118.682 118.700 0.103 0.000 2.485 5 N HA 0.689 5.429 4.740 0.001 0.000 0.280 5 N C -1.512 174.130 175.510 0.221 0.000 1.205 5 N CA -0.373 52.717 53.050 0.067 0.000 0.959 5 N CB 1.408 39.915 38.487 0.034 0.000 1.206 5 N HN 0.531 nan 8.380 nan 0.000 0.545 6 W N -0.568 120.809 121.300 0.128 0.000 3.137 6 W HA 0.421 5.082 4.660 0.001 0.000 0.324 6 W C -1.658 174.879 176.519 0.031 0.000 1.253 6 W CA -0.963 56.450 57.345 0.113 0.000 1.183 6 W CB 0.575 30.155 29.460 0.199 0.000 1.424 6 W HN 0.380 nan 8.180 nan 0.000 0.566 7 Q N 3.002 123.025 119.800 0.372 0.000 2.278 7 Q HA 0.516 4.857 4.340 0.001 0.000 0.257 7 Q C -2.313 173.908 176.000 0.370 0.000 0.928 7 Q CA -1.850 54.045 55.803 0.153 0.000 0.932 7 Q CB 1.757 30.518 28.738 0.039 0.000 1.221 7 Q HN 0.192 nan 8.270 nan 0.000 0.434 8 P HA 0.147 nan 4.420 nan 0.000 0.272 8 P C -2.568 174.806 177.300 0.123 0.000 1.223 8 P CA -0.890 62.394 63.100 0.305 0.000 0.784 8 P CB 0.358 32.181 31.700 0.205 0.000 0.923 9 P HA 0.233 nan 4.420 nan 0.000 0.284 9 P C -1.717 175.625 177.300 0.070 0.000 1.258 9 P CA -0.235 62.944 63.100 0.131 0.000 0.824 9 P CB 0.779 32.507 31.700 0.047 0.000 1.038 10 Y N 0.952 121.210 120.300 -0.070 0.000 2.329 10 Y HA 0.235 4.785 4.550 0.001 0.000 0.328 10 Y C -0.410 175.276 175.900 -0.357 0.000 0.992 10 Y CA -1.037 56.801 58.100 -0.437 0.000 1.151 10 Y CB 1.209 39.035 38.460 -1.056 0.000 1.150 10 Y HN 0.254 nan 8.280 nan 0.000 0.450 11 D N 5.318 125.604 120.400 -0.190 0.000 2.558 11 D HA -0.004 4.636 4.640 0.001 0.000 0.221 11 D C 0.397 176.785 176.300 0.145 0.000 1.143 11 D CA 0.074 54.084 54.000 0.016 0.000 1.010 11 D CB -0.011 40.764 40.800 -0.041 0.000 1.068 11 D HN 0.775 nan 8.370 nan 0.000 0.511 12 W N 1.525 122.979 121.300 0.257 0.000 2.374 12 W HA -0.157 4.504 4.660 0.001 0.000 0.288 12 W C 2.561 179.145 176.519 0.108 0.000 1.218 12 W CA 0.360 57.785 57.345 0.132 0.000 1.245 12 W CB -0.023 29.367 29.460 -0.117 0.000 1.126 12 W HN 0.283 nan 8.180 nan 0.000 0.545 13 S N -1.119 114.773 115.700 0.320 0.000 2.383 13 S HA -0.216 4.254 4.470 0.001 0.000 0.227 13 S C 1.267 175.970 174.600 0.172 0.000 1.026 13 S CA 1.324 59.654 58.200 0.216 0.000 0.981 13 S CB -0.732 62.576 63.200 0.179 0.000 0.818 13 S HN 0.487 nan 8.310 nan 0.000 0.472 14 W N 1.975 123.304 121.300 0.048 0.000 2.355 14 W HA -0.176 4.484 4.660 0.000 0.000 0.309 14 W C 2.209 178.726 176.519 -0.003 0.000 1.206 14 W CA 1.802 59.137 57.345 -0.018 0.000 1.284 14 W CB -0.458 28.926 29.460 -0.125 0.000 1.145 14 W HN 0.279 nan 8.180 nan 0.000 0.502 15 M N 0.486 120.116 119.600 0.050 0.000 2.067 15 M HA -0.171 4.310 4.480 0.001 0.000 0.260 15 M C 2.069 178.353 176.300 -0.026 0.000 1.069 15 M CA 2.110 57.349 55.300 -0.101 0.000 1.117 15 M CB -1.036 31.648 32.600 0.139 0.000 1.334 15 M HN 0.126 nan 8.290 nan 0.000 0.407 16 L N -0.526 120.780 121.223 0.139 0.000 2.042 16 L HA -0.134 4.206 4.340 0.001 0.000 0.210 16 L C 2.520 179.420 176.870 0.051 0.000 1.076 16 L CA 1.327 56.264 54.840 0.162 0.000 0.749 16 L CB -1.627 40.540 42.059 0.181 0.000 0.893 16 L HN 0.598 nan 8.230 nan 0.000 0.432 17 G N -0.274 108.504 108.800 -0.037 0.000 2.446 17 G HA2 -0.343 3.617 3.960 0.001 0.000 0.217 17 G HA3 -0.343 3.617 3.960 0.001 0.000 0.217 17 G C 1.473 176.281 174.900 -0.153 0.000 1.168 17 G CA 0.747 45.793 45.100 -0.090 0.000 0.771 17 G HN 0.303 nan 8.290 nan 0.000 0.551 18 F N 1.278 120.929 119.950 -0.499 0.000 2.102 18 F HA 0.008 4.535 4.527 0.001 0.000 0.298 18 F C 2.450 178.119 175.800 -0.218 0.000 1.105 18 F CA 1.281 58.985 58.000 -0.493 0.000 1.239 18 F CB -0.240 38.172 39.000 -0.981 0.000 0.991 18 F HN 0.048 nan 8.300 nan 0.000 0.474 19 L N -0.264 121.046 121.223 0.144 0.000 2.141 19 L HA -0.147 4.194 4.340 0.001 0.000 0.209 19 L C 2.766 179.691 176.870 0.092 0.000 1.094 19 L CA 0.961 55.900 54.840 0.164 0.000 0.763 19 L CB -1.191 40.988 42.059 0.200 0.000 0.908 19 L HN 0.247 nan 8.230 nan 0.000 0.437 20 A N 0.281 123.132 122.820 0.051 0.000 1.902 20 A HA -0.175 4.146 4.320 0.001 0.000 0.217 20 A C 2.566 180.128 177.584 -0.037 0.000 1.181 20 A CA 1.698 53.749 52.037 0.023 0.000 0.623 20 A CB -0.664 18.338 19.000 0.004 0.000 0.818 20 A HN 0.387 nan 8.150 nan 0.000 0.443 21 A N -0.079 122.674 122.820 -0.111 0.000 1.940 21 A HA -0.164 4.156 4.320 0.001 0.000 0.219 21 A C 2.130 179.636 177.584 -0.130 0.000 1.176 21 A CA 1.608 53.558 52.037 -0.146 0.000 0.631 21 A CB -0.350 18.508 19.000 -0.238 0.000 0.814 21 A HN 0.572 nan 8.150 nan 0.000 0.446 22 R N -0.507 119.910 120.500 -0.138 0.000 2.334 22 R HA 0.416 4.756 4.340 0.001 0.000 0.216 22 R C 0.668 176.978 176.300 0.018 0.000 0.905 22 R CA 0.249 56.306 56.100 -0.072 0.000 1.064 22 R CB -0.046 30.196 30.300 -0.097 0.000 1.046 22 R HN 0.413 nan 8.270 nan 0.000 0.508 23 A N 1.192 124.035 122.820 0.038 0.000 2.520 23 A HA 0.198 4.518 4.320 0.001 0.000 0.235 23 A C 0.202 177.829 177.584 0.072 0.000 1.065 23 A CA 0.049 52.134 52.037 0.081 0.000 0.764 23 A CB 0.436 19.479 19.000 0.072 0.000 1.002 23 A HN 0.051 nan 8.150 nan 0.000 0.502 24 V N 2.891 122.867 119.914 0.104 0.000 2.384 24 V HA 0.226 4.347 4.120 0.001 0.000 0.287 24 V C 0.467 176.616 176.094 0.091 0.000 1.020 24 V CA -0.535 61.831 62.300 0.111 0.000 0.850 24 V CB 1.231 33.163 31.823 0.183 0.000 0.987 24 V HN 0.939 nan 8.190 nan 0.000 0.436 25 S N 3.728 119.460 115.700 0.054 0.000 2.593 25 S HA 0.130 4.600 4.470 0.001 0.000 0.300 25 S C 1.194 175.818 174.600 0.039 0.000 1.267 25 S CA 0.590 58.807 58.200 0.028 0.000 1.065 25 S CB 0.416 63.620 63.200 0.008 0.000 0.807 25 S HN 1.115 nan 8.310 nan 0.000 0.499 26 S N 0.173 115.881 115.700 0.012 0.000 2.105 26 S HA -0.183 4.287 4.470 0.001 0.000 0.242 26 S C 1.116 175.814 174.600 0.162 0.000 1.128 26 S CA 1.109 59.322 58.200 0.021 0.000 1.482 26 S CB -1.269 61.951 63.200 0.034 0.000 1.865 26 S HN 0.524 nan 8.310 nan 0.000 0.577 27 V N 1.280 121.308 119.914 0.189 0.000 2.521 27 V HA 0.162 4.283 4.120 0.001 0.000 0.239 27 V C 0.857 177.113 176.094 0.270 0.000 1.053 27 V CA 1.385 63.842 62.300 0.261 0.000 1.073 27 V CB -0.009 31.963 31.823 0.249 0.000 0.746 27 V HN 0.563 nan 8.190 nan 0.000 0.476 28 E N -0.651 119.654 120.200 0.175 0.000 2.320 28 E HA 0.614 4.964 4.350 0.001 0.000 0.264 28 E C -1.201 175.426 176.600 0.045 0.000 0.923 28 E CA -0.509 55.926 56.400 0.058 0.000 0.796 28 E CB 2.034 31.729 29.700 -0.008 0.000 1.262 28 E HN 0.076 nan 8.360 nan 0.000 0.428 29 T N 0.906 115.421 114.554 -0.066 0.000 2.937 29 T HA 0.374 4.724 4.350 0.001 0.000 0.297 29 T C -1.042 173.544 174.700 -0.191 0.000 0.991 29 T CA -0.604 61.467 62.100 -0.050 0.000 0.990 29 T CB 1.128 70.050 68.868 0.090 0.000 0.991 29 T HN 0.198 nan 8.240 nan 0.000 0.440 30 V N 2.390 122.219 119.914 -0.142 0.000 2.495 30 V HA 0.945 5.066 4.120 0.001 0.000 0.298 30 V C 0.073 176.029 176.094 -0.230 0.000 1.031 30 V CA -0.721 61.500 62.300 -0.131 0.000 0.871 30 V CB 1.423 33.288 31.823 0.070 0.000 0.988 30 V HN 1.087 nan 8.190 nan 0.000 0.432 31 A N 2.654 125.232 122.820 -0.402 0.000 2.486 31 A HA 0.698 5.019 4.320 0.001 0.000 0.289 31 A C 0.728 178.207 177.584 -0.176 0.000 1.176 31 A CA -0.071 51.750 52.037 -0.361 0.000 0.757 31 A CB 1.314 19.905 19.000 -0.682 0.000 1.337 31 A HN 0.804 nan 8.150 nan 0.000 0.423 32 D N -0.546 119.809 120.400 -0.074 0.000 2.312 32 D HA -0.112 4.529 4.640 0.001 0.000 0.211 32 D C 1.168 177.475 176.300 0.012 0.000 0.964 32 D CA 1.804 55.803 54.000 -0.001 0.000 0.877 32 D CB -0.045 40.770 40.800 0.025 0.000 0.924 32 D HN 0.467 nan 8.370 nan 0.000 0.515 33 S N -1.778 113.931 115.700 0.016 0.000 2.604 33 S HA 0.210 4.680 4.470 0.001 0.000 0.235 33 S C 0.245 174.898 174.600 0.089 0.000 1.043 33 S CA -0.607 57.620 58.200 0.045 0.000 0.997 33 S CB -0.239 63.021 63.200 0.099 0.000 0.956 33 S HN 0.465 nan 8.310 nan 0.000 0.535 34 Y N -1.203 119.081 120.300 -0.027 0.000 2.670 34 Y HA 0.787 5.337 4.550 0.001 0.000 0.334 34 Y C -1.542 174.434 175.900 0.127 0.000 1.185 34 Y CA -2.244 55.850 58.100 -0.010 0.000 1.053 34 Y CB 0.666 39.122 38.460 -0.007 0.000 1.298 34 Y HN 0.068 nan 8.280 nan 0.000 0.459 35 Y N 1.369 121.774 120.300 0.174 0.000 2.421 35 Y HA 0.866 5.417 4.550 0.000 0.000 0.339 35 Y C -1.445 174.630 175.900 0.290 0.000 0.996 35 Y CA -0.838 57.369 58.100 0.178 0.000 1.046 35 Y CB 1.841 40.497 38.460 0.328 0.000 1.226 35 Y HN 1.124 nan 8.280 nan 0.000 0.445 36 A N 6.445 129.099 122.820 -0.277 0.000 2.549 36 A HA 0.941 5.262 4.320 0.001 0.000 0.297 36 A C -1.461 175.914 177.584 -0.349 0.000 1.061 36 A CA -0.859 51.093 52.037 -0.142 0.000 0.690 36 A CB 1.828 20.887 19.000 0.099 0.000 1.287 36 A HN 0.967 nan 8.150 nan 0.000 0.402 37 R N -0.322 120.001 120.500 -0.295 0.000 2.741 37 R HA 0.724 5.064 4.340 0.001 0.000 0.274 37 R C -0.451 175.636 176.300 -0.354 0.000 1.029 37 R CA -0.120 55.817 56.100 -0.272 0.000 0.880 37 R CB 0.749 30.988 30.300 -0.102 0.000 1.264 37 R HN 1.054 nan 8.270 nan 0.000 0.465 38 S N 0.599 116.155 115.700 -0.240 0.000 2.603 38 S HA 0.621 5.091 4.470 0.001 0.000 0.268 38 S C -0.241 174.351 174.600 -0.013 0.000 1.317 38 S CA -0.616 57.496 58.200 -0.147 0.000 1.012 38 S CB 1.075 64.299 63.200 0.040 0.000 0.926 38 S HN 0.584 nan 8.310 nan 0.000 0.539 39 L N 0.394 121.630 121.223 0.022 0.000 2.592 39 L HA 0.708 5.049 4.340 0.001 0.000 0.258 39 L C -1.250 175.676 176.870 0.093 0.000 0.926 39 L CA -0.380 54.499 54.840 0.064 0.000 0.885 39 L CB 1.491 43.576 42.059 0.044 0.000 1.380 39 L HN 1.108 nan 8.230 nan 0.000 0.415 40 A N 4.439 127.329 122.820 0.116 0.000 2.332 40 A HA 0.769 5.089 4.320 0.001 0.000 0.300 40 A C -1.424 176.236 177.584 0.126 0.000 1.153 40 A CA -0.482 51.631 52.037 0.128 0.000 0.764 40 A CB 1.410 20.490 19.000 0.133 0.000 1.174 40 A HN 0.554 nan 8.150 nan 0.000 0.467 41 V N 3.763 123.766 119.914 0.148 0.000 2.275 41 V HA 0.609 4.729 4.120 0.001 0.000 0.272 41 V C 1.145 177.342 176.094 0.170 0.000 1.028 41 V CA 0.762 63.152 62.300 0.150 0.000 0.810 41 V CB -0.237 31.677 31.823 0.152 0.000 1.043 41 V HN 1.931 nan 8.190 nan 0.000 0.453 42 G N 5.805 114.664 108.800 0.099 0.000 2.561 42 G HA2 -0.310 3.650 3.960 0.001 0.000 0.289 42 G HA3 -0.310 3.650 3.960 0.001 0.000 0.289 42 G C 0.555 175.442 174.900 -0.021 0.000 1.169 42 G CA 0.672 45.794 45.100 0.037 0.000 0.980 42 G HN 0.799 nan 8.290 nan 0.000 0.550 43 E N -0.105 119.995 120.200 -0.166 0.000 2.478 43 E HA 0.341 4.691 4.350 0.001 0.000 0.194 43 E C 0.287 176.756 176.600 -0.219 0.000 1.045 43 E CA 0.230 56.498 56.400 -0.219 0.000 0.868 43 E CB 0.086 29.596 29.700 -0.316 0.000 0.885 43 E HN 0.504 nan 8.360 nan 0.000 0.505 44 Y N 1.654 121.981 120.300 0.046 0.000 2.304 44 Y HA 0.436 4.986 4.550 0.001 0.000 0.328 44 Y C 0.508 176.443 175.900 0.059 0.000 1.123 44 Y CA -0.598 57.533 58.100 0.050 0.000 1.218 44 Y CB 0.821 39.308 38.460 0.045 0.000 1.207 44 Y HN -0.186 nan 8.280 nan 0.000 0.495 45 R N 1.130 121.770 120.500 0.233 0.000 2.740 45 R HA 0.807 5.147 4.340 0.001 0.000 0.273 45 R C -0.431 175.965 176.300 0.160 0.000 0.998 45 R CA -0.948 55.252 56.100 0.166 0.000 0.900 45 R CB 2.523 32.907 30.300 0.140 0.000 1.223 45 R HN 0.887 nan 8.270 nan 0.000 0.466 46 G N 0.152 109.025 108.800 0.121 0.000 2.364 46 G HA2 0.364 4.324 3.960 0.001 0.000 0.286 46 G HA3 0.364 4.324 3.960 0.001 0.000 0.286 46 G C -1.895 172.969 174.900 -0.060 0.000 1.241 46 G CA -0.499 44.662 45.100 0.102 0.000 0.887 46 G HN 0.306 nan 8.290 nan 0.000 0.484 47 V N 0.211 119.995 119.914 -0.216 0.000 2.540 47 V HA 0.664 4.785 4.120 0.001 0.000 0.302 47 V C -0.244 175.698 176.094 -0.254 0.000 1.035 47 V CA -0.644 61.404 62.300 -0.421 0.000 0.873 47 V CB 1.489 32.807 31.823 -0.842 0.000 0.992 47 V HN 0.676 nan 8.190 nan 0.000 0.428 48 V N 3.369 123.175 119.914 -0.180 0.000 2.513 48 V HA 0.623 4.743 4.120 0.001 0.000 0.299 48 V C 0.058 176.143 176.094 -0.014 0.000 1.035 48 V CA -0.326 61.949 62.300 -0.042 0.000 0.889 48 V CB 2.114 33.965 31.823 0.047 0.000 0.988 48 V HN 0.945 nan 8.190 nan 0.000 0.440 49 T N 3.669 118.248 114.554 0.041 0.000 2.847 49 T HA 0.675 5.026 4.350 0.001 0.000 0.291 49 T C -0.195 174.597 174.700 0.154 0.000 0.998 49 T CA -0.304 61.848 62.100 0.086 0.000 0.967 49 T CB 1.515 70.376 68.868 -0.011 0.000 0.954 49 T HN 0.920 nan 8.240 nan 0.000 0.441 50 A N 4.025 126.996 122.820 0.251 0.000 2.260 50 A HA 0.798 5.119 4.320 0.001 0.000 0.314 50 A C -0.299 177.317 177.584 0.053 0.000 1.257 50 A CA -0.666 51.477 52.037 0.177 0.000 0.871 50 A CB 0.124 19.293 19.000 0.281 0.000 1.166 50 A HN 0.899 nan 8.150 nan 0.000 0.522 51 I N 5.327 125.878 120.570 -0.031 0.000 2.437 51 I HA 0.288 4.458 4.170 0.001 0.000 0.279 51 I C -2.250 173.708 176.117 -0.265 0.000 1.028 51 I CA -2.155 59.093 61.300 -0.087 0.000 1.142 51 I CB 2.220 40.231 38.000 0.017 0.000 1.266 51 I HN 0.471 nan 8.210 nan 0.000 0.461 52 P HA 0.080 nan 4.420 nan 0.000 0.272 52 P C -0.946 176.147 177.300 -0.345 0.000 1.230 52 P CA -0.066 62.576 63.100 -0.762 0.000 0.788 52 P CB 1.292 31.838 31.700 -1.923 0.000 0.949 53 D N 2.219 122.523 120.400 -0.161 0.000 2.346 53 D HA 0.140 4.781 4.640 0.001 0.000 0.255 53 D C 1.236 177.549 176.300 0.021 0.000 1.276 53 D CA -0.506 53.433 54.000 -0.100 0.000 0.941 53 D CB 0.432 41.106 40.800 -0.210 0.000 1.199 53 D HN -0.072 nan 8.370 nan 0.000 0.537 54 I N 2.060 122.701 120.570 0.119 0.000 2.127 54 I HA -0.222 3.948 4.170 0.001 0.000 0.241 54 I C 2.469 178.653 176.117 0.111 0.000 1.075 54 I CA 1.141 62.595 61.300 0.256 0.000 1.334 54 I CB -1.588 36.538 38.000 0.210 0.000 1.040 54 I HN 0.414 nan 8.210 nan 0.000 0.405 55 A N 0.203 123.038 122.820 0.026 0.000 1.986 55 A HA -0.237 4.084 4.320 0.001 0.000 0.220 55 A C 2.497 179.992 177.584 -0.148 0.000 1.171 55 A CA 1.997 54.020 52.037 -0.024 0.000 0.640 55 A CB -0.659 18.325 19.000 -0.027 0.000 0.811 55 A HN 0.420 nan 8.150 nan 0.000 0.451 56 R N -1.489 118.852 120.500 -0.266 0.000 2.362 56 R HA 0.082 4.422 4.340 0.001 0.000 0.227 56 R C 0.162 175.814 176.300 -1.079 0.000 0.905 56 R CA 0.727 56.490 56.100 -0.562 0.000 1.067 56 R CB -0.034 30.041 30.300 -0.375 0.000 1.078 56 R HN 0.828 nan 8.270 nan 0.000 0.516 57 H N -2.541 116.149 119.070 -0.634 0.000 2.626 57 H HA -0.166 4.391 4.556 0.001 0.000 0.317 57 H C -1.346 172.919 175.328 -1.771 0.000 1.140 57 H CA 1.016 56.098 56.048 -1.610 0.000 1.134 57 H CB -2.704 26.429 29.762 -1.048 0.000 1.486 57 H HN -0.037 nan 8.280 nan 0.000 0.417 58 T N 0.433 114.265 114.554 -1.204 0.000 2.906 58 T HA 0.613 4.964 4.350 0.001 0.000 0.295 58 T C -0.505 174.043 174.700 -0.254 0.000 1.075 58 T CA -0.655 61.101 62.100 -0.574 0.000 1.005 58 T CB 2.013 70.600 68.868 -0.468 0.000 1.136 58 T HN 0.338 nan 8.240 nan 0.000 0.498 59 L N 2.650 123.816 121.223 -0.095 0.000 2.376 59 L HA 0.501 4.841 4.340 0.001 0.000 0.275 59 L C -1.094 175.684 176.870 -0.152 0.000 0.987 59 L CA -0.326 54.463 54.840 -0.086 0.000 0.828 59 L CB 0.920 43.055 42.059 0.126 0.000 1.249 59 L HN 0.733 nan 8.230 nan 0.000 0.409 60 H N 5.718 124.787 119.070 -0.002 0.000 2.562 60 H HA 0.561 5.117 4.556 0.001 0.000 0.314 60 H C -0.584 174.771 175.328 0.046 0.000 1.079 60 H CA -0.633 55.423 56.048 0.015 0.000 1.349 60 H CB 1.077 30.821 29.762 -0.030 0.000 1.432 60 H HN 0.368 nan 8.280 nan 0.000 0.479 61 I N 2.814 123.520 120.570 0.228 0.000 2.406 61 I HA 0.170 4.340 4.170 0.001 0.000 0.290 61 I C -0.059 176.183 176.117 0.208 0.000 0.999 61 I CA -0.666 60.758 61.300 0.208 0.000 1.124 61 I CB 1.172 39.308 38.000 0.227 0.000 1.289 61 I HN 0.643 nan 8.210 nan 0.000 0.441 62 N N 6.687 125.466 118.700 0.132 0.000 2.361 62 N HA 0.709 5.450 4.740 0.001 0.000 0.302 62 N C -1.601 173.964 175.510 0.092 0.000 1.074 62 N CA -0.428 52.677 53.050 0.092 0.000 0.850 62 N CB 1.566 40.059 38.487 0.010 0.000 1.228 62 N HN 0.521 nan 8.380 nan 0.000 0.491 63 L N 1.630 122.920 121.223 0.111 0.000 2.386 63 L HA 0.503 4.843 4.340 0.001 0.000 0.271 63 L C 0.192 177.095 176.870 0.055 0.000 0.993 63 L CA -1.096 53.793 54.840 0.082 0.000 0.819 63 L CB 1.917 44.059 42.059 0.138 0.000 1.294 63 L HN 0.687 nan 8.230 nan 0.000 0.414 64 S N 1.126 116.839 115.700 0.021 0.000 2.584 64 S HA 0.289 4.760 4.470 0.001 0.000 0.270 64 S C 1.289 175.962 174.600 0.121 0.000 1.346 64 S CA -0.059 58.195 58.200 0.090 0.000 1.018 64 S CB 1.540 64.814 63.200 0.123 0.000 0.899 64 S HN 0.747 nan 8.310 nan 0.000 0.542 65 A N 2.401 125.307 122.820 0.144 0.000 1.927 65 A HA -0.032 4.288 4.320 0.001 0.000 0.220 65 A C 2.246 179.892 177.584 0.104 0.000 1.185 65 A CA 2.078 54.180 52.037 0.108 0.000 0.639 65 A CB -1.909 17.150 19.000 0.100 0.000 0.820 65 A HN 1.260 nan 8.150 nan 0.000 0.451 66 G N -0.901 107.983 108.800 0.141 0.000 2.479 66 G HA2 -0.066 3.894 3.960 0.001 0.000 0.220 66 G HA3 -0.066 3.894 3.960 0.001 0.000 0.220 66 G C 1.361 176.339 174.900 0.129 0.000 1.115 66 G CA 1.025 46.218 45.100 0.155 0.000 0.757 66 G HN 0.484 nan 8.290 nan 0.000 0.560 67 L N -0.563 120.708 121.223 0.080 0.000 2.554 67 L HA 0.221 4.562 4.340 0.001 0.000 0.225 67 L C 2.418 179.256 176.870 -0.052 0.000 1.104 67 L CA 0.009 54.864 54.840 0.026 0.000 0.866 67 L CB 0.154 42.239 42.059 0.044 0.000 1.047 67 L HN 0.074 nan 8.230 nan 0.000 0.468 68 E N 1.275 121.465 120.200 -0.016 0.000 2.114 68 E HA -0.211 4.139 4.350 0.001 0.000 0.199 68 E C -0.563 175.972 176.600 -0.109 0.000 1.008 68 E CA 1.855 58.251 56.400 -0.006 0.000 0.810 68 E CB -1.018 28.703 29.700 0.034 0.000 0.739 68 E HN 0.257 nan 8.360 nan 0.000 0.456 69 P HA -0.141 nan 4.420 nan 0.000 0.216 69 P C 0.598 177.676 177.300 -0.371 0.000 1.150 69 P CA 1.671 64.530 63.100 -0.401 0.000 0.843 69 P CB 0.061 31.244 31.700 -0.861 0.000 0.787 70 V N -5.334 114.358 119.914 -0.369 0.000 2.982 70 V HA 0.573 4.694 4.120 0.001 0.000 0.368 70 V C 1.594 177.608 176.094 -0.133 0.000 1.350 70 V CA -0.009 62.174 62.300 -0.196 0.000 1.251 70 V CB -0.753 31.004 31.823 -0.110 0.000 1.284 70 V HN -0.037 nan 8.190 nan 0.000 0.533 71 A N 1.891 124.621 122.820 -0.149 0.000 1.881 71 A HA -0.218 4.102 4.320 0.001 0.000 0.219 71 A C 2.490 179.915 177.584 -0.264 0.000 1.215 71 A CA 3.103 55.008 52.037 -0.220 0.000 0.648 71 A CB -1.074 17.761 19.000 -0.275 0.000 0.832 71 A HN 1.272 nan 8.150 nan 0.000 0.455 72 A N -1.406 121.288 122.820 -0.211 0.000 1.940 72 A HA -0.200 4.121 4.320 0.001 0.000 0.219 72 A C 2.044 179.572 177.584 -0.094 0.000 1.176 72 A CA 1.858 53.800 52.037 -0.158 0.000 0.631 72 A CB -0.463 18.480 19.000 -0.095 0.000 0.814 72 A HN 0.591 nan 8.150 nan 0.000 0.446 73 E N -0.549 119.611 120.200 -0.067 0.000 2.072 73 E HA -0.142 4.208 4.350 0.001 0.000 0.190 73 E C 2.190 178.776 176.600 -0.024 0.000 0.982 73 E CA 1.216 57.600 56.400 -0.027 0.000 0.803 73 E CB -0.358 29.341 29.700 -0.002 0.000 0.755 73 E HN 0.656 nan 8.360 nan 0.000 0.453 74 C N 0.754 120.030 119.300 -0.040 0.000 2.413 74 C HA -0.130 4.330 4.460 0.001 0.000 0.276 74 C C 2.808 177.791 174.990 -0.013 0.000 1.248 74 C CA 0.493 59.499 59.018 -0.019 0.000 1.742 74 C CB -1.172 26.551 27.740 -0.028 0.000 2.017 74 C HN 0.382 nan 8.230 nan 0.000 0.481 75 L N 0.989 122.175 121.223 -0.062 0.000 2.046 75 L HA -0.153 4.187 4.340 0.001 0.000 0.208 75 L C 2.899 179.781 176.870 0.019 0.000 1.077 75 L CA 1.686 56.509 54.840 -0.029 0.000 0.747 75 L CB -0.839 41.157 42.059 -0.104 0.000 0.896 75 L HN 0.334 nan 8.230 nan 0.000 0.432 76 A N 0.004 122.823 122.820 -0.001 0.000 1.972 76 A HA -0.198 4.122 4.320 0.001 0.000 0.219 76 A C 2.310 179.904 177.584 0.016 0.000 1.169 76 A CA 1.534 53.580 52.037 0.014 0.000 0.635 76 A CB -0.297 18.705 19.000 0.003 0.000 0.810 76 A HN 0.322 nan 8.150 nan 0.000 0.446 77 K N -1.646 118.760 120.400 0.011 0.000 2.097 77 K HA -0.051 4.269 4.320 0.001 0.000 0.205 77 K C 1.940 178.530 176.600 -0.017 0.000 1.050 77 K CA 1.404 57.689 56.287 -0.003 0.000 0.938 77 K CB -0.203 32.300 32.500 0.005 0.000 0.718 77 K HN 0.333 nan 8.250 nan 0.000 0.442 78 M N 0.892 120.513 119.600 0.035 0.000 2.132 78 M HA -0.124 4.356 4.480 0.001 0.000 0.263 78 M C 2.190 178.569 176.300 0.131 0.000 1.065 78 M CA 1.596 56.948 55.300 0.088 0.000 1.122 78 M CB -0.370 32.356 32.600 0.212 0.000 1.365 78 M HN 0.123 nan 8.290 nan 0.000 0.411 79 S N -0.705 115.076 115.700 0.134 0.000 2.423 79 S HA -0.109 4.361 4.470 0.001 0.000 0.231 79 S C 2.096 176.746 174.600 0.084 0.000 1.014 79 S CA 0.863 59.159 58.200 0.160 0.000 0.965 79 S CB -0.465 62.811 63.200 0.127 0.000 0.785 79 S HN 0.502 nan 8.310 nan 0.000 0.495 80 R N -0.035 120.468 120.500 0.005 0.000 2.093 80 R HA 0.201 4.541 4.340 0.001 0.000 0.224 80 R C 2.315 178.536 176.300 -0.131 0.000 1.101 80 R CA 0.970 57.043 56.100 -0.045 0.000 0.979 80 R CB -0.515 29.755 30.300 -0.051 0.000 0.877 80 R HN 0.412 nan 8.270 nan 0.000 0.441 81 L N -0.020 121.064 121.223 -0.233 0.000 2.046 81 L HA -0.087 4.253 4.340 0.001 0.000 0.208 81 L C 1.207 177.762 176.870 -0.525 0.000 1.077 81 L CA 1.841 56.397 54.840 -0.473 0.000 0.747 81 L CB -0.178 41.426 42.059 -0.757 0.000 0.896 81 L HN -0.001 nan 8.230 nan 0.000 0.432 82 F N -0.428 119.506 119.950 -0.027 0.000 2.727 82 F HA 0.216 4.743 4.527 0.001 0.000 0.302 82 F C 0.868 176.667 175.800 -0.002 0.000 1.097 82 F CA -0.146 57.850 58.000 -0.006 0.000 1.330 82 F CB -0.629 38.426 39.000 0.092 0.000 1.084 82 F HN 0.098 nan 8.300 nan 0.000 0.578 83 D N 0.783 121.238 120.400 0.092 0.000 2.699 83 D HA -0.213 4.428 4.640 0.001 0.000 0.239 83 D C 1.007 177.380 176.300 0.121 0.000 1.136 83 D CA 0.341 54.371 54.000 0.051 0.000 0.668 83 D CB -1.122 39.653 40.800 -0.041 0.000 1.060 83 D HN 0.321 nan 8.370 nan 0.000 0.429 84 L N -0.296 121.050 121.223 0.205 0.000 2.353 84 L HA -0.205 4.136 4.340 0.001 0.000 0.220 84 L C 2.575 179.555 176.870 0.183 0.000 1.133 84 L CA 1.476 56.474 54.840 0.263 0.000 0.798 84 L CB -0.449 41.785 42.059 0.291 0.000 0.922 84 L HN 0.319 nan 8.230 nan 0.000 0.445 85 Q N -0.257 119.611 119.800 0.114 0.000 2.297 85 Q HA -0.075 4.265 4.340 0.001 0.000 0.204 85 Q C 1.264 177.284 176.000 0.034 0.000 0.962 85 Q CA 0.496 56.344 55.803 0.075 0.000 0.879 85 Q CB -1.033 27.742 28.738 0.063 0.000 0.947 85 Q HN 0.367 nan 8.270 nan 0.000 0.462 86 C N 2.530 121.834 119.300 0.007 0.000 2.563 86 C HA 0.144 4.604 4.460 0.001 0.000 0.411 86 C C 0.063 174.975 174.990 -0.131 0.000 1.386 86 C CA -0.131 58.827 59.018 -0.100 0.000 1.703 86 C CB -0.853 26.788 27.740 -0.164 0.000 2.596 86 C HN 0.619 nan 8.230 nan 0.000 0.605 87 N N 6.843 125.411 118.700 -0.221 0.000 2.558 87 N HA 0.327 5.067 4.740 0.001 0.000 0.242 87 N C -1.248 174.079 175.510 -0.305 0.000 0.979 87 N CA -2.070 50.863 53.050 -0.195 0.000 0.931 87 N CB 1.618 40.008 38.487 -0.162 0.000 1.122 87 N HN 0.508 nan 8.380 nan 0.000 0.508 88 P HA -0.185 nan 4.420 nan 0.000 0.216 88 P C 0.820 177.958 177.300 -0.271 0.000 1.150 88 P CA 1.313 64.227 63.100 -0.310 0.000 0.837 88 P CB 0.622 32.187 31.700 -0.224 0.000 0.786 89 Q N -0.320 119.365 119.800 -0.192 0.000 2.096 89 Q HA -0.141 4.199 4.340 0.001 0.000 0.204 89 Q C 2.473 178.367 176.000 -0.177 0.000 0.982 89 Q CA 1.325 57.037 55.803 -0.151 0.000 0.850 89 Q CB -0.622 28.055 28.738 -0.101 0.000 0.901 89 Q HN 0.306 nan 8.270 nan 0.000 0.422 90 I N -0.060 120.377 120.570 -0.221 0.000 2.113 90 I HA -0.270 3.900 4.170 0.001 0.000 0.238 90 I C 2.264 178.163 176.117 -0.363 0.000 1.070 90 I CA 0.998 62.161 61.300 -0.229 0.000 1.332 90 I CB -0.382 37.473 38.000 -0.242 0.000 1.044 90 I HN 0.036 nan 8.210 nan 0.000 0.402 91 V N 1.073 120.598 119.914 -0.648 0.000 2.261 91 V HA -0.263 3.857 4.120 0.001 0.000 0.246 91 V C 2.162 178.007 176.094 -0.416 0.000 1.047 91 V CA 1.982 63.791 62.300 -0.818 0.000 1.015 91 V CB -0.926 30.222 31.823 -1.126 0.000 0.642 91 V HN 0.437 nan 8.190 nan 0.000 0.446 92 N N 0.960 119.455 118.700 -0.342 0.000 2.166 92 N HA -0.121 4.619 4.740 0.001 0.000 0.186 92 N C 1.900 177.325 175.510 -0.142 0.000 1.019 92 N CA 1.659 54.574 53.050 -0.225 0.000 0.856 92 N CB -0.596 37.771 38.487 -0.201 0.000 0.993 92 N HN 0.557 nan 8.380 nan 0.000 0.426 93 G N 0.440 109.164 108.800 -0.126 0.000 2.432 93 G HA2 -0.125 3.835 3.960 0.001 0.000 0.219 93 G HA3 -0.125 3.835 3.960 0.001 0.000 0.219 93 G C 1.635 176.531 174.900 -0.006 0.000 1.135 93 G CA 1.010 46.075 45.100 -0.058 0.000 0.767 93 G HN 0.438 nan 8.290 nan 0.000 0.550 94 A N 0.408 123.235 122.820 0.012 0.000 1.898 94 A HA 0.257 4.578 4.320 0.001 0.000 0.214 94 A C 2.331 180.005 177.584 0.149 0.000 1.183 94 A CA 0.822 52.937 52.037 0.130 0.000 0.622 94 A CB -0.262 18.920 19.000 0.303 0.000 0.824 94 A HN 0.321 nan 8.150 nan 0.000 0.444 95 L N -1.226 120.046 121.223 0.082 0.000 2.313 95 L HA 0.147 4.487 4.340 0.001 0.000 0.214 95 L C 1.943 178.850 176.870 0.062 0.000 1.119 95 L CA 0.428 55.319 54.840 0.085 0.000 0.809 95 L CB -1.034 40.977 42.059 -0.080 0.000 0.933 95 L HN 0.636 nan 8.230 nan 0.000 0.449 96 G N 0.916 109.723 108.800 0.011 0.000 2.591 96 G HA2 -0.477 3.483 3.960 0.001 0.000 0.298 96 G HA3 -0.477 3.483 3.960 0.001 0.000 0.298 96 G C 0.821 175.709 174.900 -0.021 0.000 1.195 96 G CA 0.845 45.951 45.100 0.010 0.000 0.989 96 G HN 0.264 nan 8.290 nan 0.000 0.551 97 R N 0.098 120.613 120.500 0.026 0.000 2.105 97 R HA 0.038 4.379 4.340 0.001 0.000 0.239 97 R C 2.655 178.950 176.300 -0.008 0.000 1.135 97 R CA 2.449 58.563 56.100 0.023 0.000 0.967 97 R CB -0.870 29.474 30.300 0.073 0.000 0.861 97 R HN 0.765 nan 8.270 nan 0.000 0.442 98 L N -0.734 120.492 121.223 0.006 0.000 2.129 98 L HA -0.013 4.328 4.340 0.001 0.000 0.212 98 L C 1.506 178.103 176.870 -0.456 0.000 1.087 98 L CA 2.362 57.143 54.840 -0.098 0.000 0.757 98 L CB -0.689 41.296 42.059 -0.124 0.000 0.896 98 L HN 0.319 nan 8.230 nan 0.000 0.434 99 G N -2.757 105.688 108.800 -0.592 0.000 3.651 99 G HA2 0.347 4.308 3.960 0.001 0.000 0.279 99 G HA3 0.347 4.308 3.960 0.001 0.000 0.279 99 G C 1.202 175.866 174.900 -0.392 0.000 1.024 99 G CA 0.329 44.828 45.100 -1.001 0.000 0.813 99 G HN 0.478 nan 8.290 nan 0.000 0.518 100 A N 0.561 123.250 122.820 -0.218 0.000 2.066 100 A HA 0.431 4.751 4.320 0.001 0.000 0.218 100 A C 2.512 180.055 177.584 -0.069 0.000 1.157 100 A CA 1.743 53.714 52.037 -0.111 0.000 0.670 100 A CB -0.132 18.831 19.000 -0.062 0.000 0.804 100 A HN 0.621 nan 8.150 nan 0.000 0.453 101 A N -0.456 122.330 122.820 -0.056 0.000 2.067 101 A HA 0.108 4.428 4.320 0.001 0.000 0.217 101 A C 1.392 178.972 177.584 -0.006 0.000 1.156 101 A CA 0.570 52.603 52.037 -0.006 0.000 0.683 101 A CB 0.002 19.020 19.000 0.031 0.000 0.808 101 A HN 0.438 nan 8.150 nan 0.000 0.455 102 R N -0.593 119.893 120.500 -0.024 0.000 2.638 102 R HA 0.172 4.512 4.340 0.001 0.000 0.261 102 R C -2.307 173.945 176.300 -0.080 0.000 1.515 102 R CA -1.197 54.869 56.100 -0.057 0.000 1.623 102 R CB 0.724 30.951 30.300 -0.121 0.000 1.347 102 R HN 0.224 nan 8.270 nan 0.000 0.705 103 P HA -0.162 nan 4.420 nan 0.000 0.223 103 P C 1.023 178.208 177.300 -0.191 0.000 1.144 103 P CA 1.316 64.340 63.100 -0.126 0.000 0.783 103 P CB 0.348 31.988 31.700 -0.100 0.000 0.771 104 G N -0.174 108.502 108.800 -0.207 0.000 2.880 104 G HA2 -0.002 3.958 3.960 0.001 0.000 0.209 104 G HA3 -0.002 3.958 3.960 0.001 0.000 0.209 104 G C 0.665 175.256 174.900 -0.513 0.000 1.157 104 G CA -0.239 44.687 45.100 -0.290 0.000 0.779 104 G HN 0.201 nan 8.290 nan 0.000 0.539 105 L N 1.219 122.108 121.223 -0.556 0.000 2.573 105 L HA 0.160 4.500 4.340 0.001 0.000 0.290 105 L C -0.269 176.161 176.870 -0.732 0.000 1.247 105 L CA 0.967 55.285 54.840 -0.870 0.000 0.876 105 L CB 0.301 41.761 42.059 -0.997 0.000 1.123 105 L HN 0.110 nan 8.230 nan 0.000 0.505 106 R N 3.579 123.650 120.500 -0.714 0.000 2.855 106 R HA 0.470 4.810 4.340 0.001 0.000 0.266 106 R C -1.247 174.892 176.300 -0.269 0.000 1.034 106 R CA -1.110 54.728 56.100 -0.436 0.000 0.944 106 R CB 1.162 31.069 30.300 -0.655 0.000 1.219 106 R HN 0.525 nan 8.270 nan 0.000 0.474 107 L N 3.310 124.412 121.223 -0.201 0.000 2.261 107 L HA 0.440 4.780 4.340 0.001 0.000 0.289 107 L C -2.296 174.407 176.870 -0.278 0.000 1.059 107 L CA -1.614 53.035 54.840 -0.319 0.000 0.816 107 L CB 0.878 42.658 42.059 -0.465 0.000 1.191 107 L HN 0.297 nan 8.230 nan 0.000 0.431 108 P HA 0.242 nan 4.420 nan 0.000 0.270 108 P C 0.030 177.146 177.300 -0.307 0.000 1.242 108 P CA -0.012 62.854 63.100 -0.390 0.000 0.768 108 P CB 0.937 32.159 31.700 -0.796 0.000 0.820 109 G N 2.442 111.071 108.800 -0.285 0.000 2.975 109 G HA2 0.512 4.472 3.960 0.001 0.000 0.159 109 G HA3 0.512 4.472 3.960 0.001 0.000 0.159 109 G C -0.368 174.379 174.900 -0.255 0.000 1.525 109 G CA -0.073 44.869 45.100 -0.264 0.000 1.075 109 G HN 0.665 nan 8.290 nan 0.000 0.574 110 C N -3.716 115.441 119.300 -0.238 0.000 3.320 110 C HA 0.674 5.134 4.460 0.001 0.000 0.335 110 C C 0.794 175.684 174.990 -0.168 0.000 1.430 110 C CA -0.110 58.785 59.018 -0.205 0.000 1.271 110 C CB 1.137 28.755 27.740 -0.204 0.000 1.609 110 C HN 0.810 nan 8.230 nan 0.000 0.457 111 V N 0.428 120.267 119.914 -0.124 0.000 3.661 111 V HA 0.315 4.436 4.120 0.001 0.000 0.271 111 V C -0.068 176.007 176.094 -0.031 0.000 1.315 111 V CA 1.831 64.089 62.300 -0.069 0.000 1.072 111 V CB -0.468 31.337 31.823 -0.030 0.000 0.830 111 V HN 1.014 nan 8.190 nan 0.000 0.443 112 D N -1.457 118.914 120.400 -0.048 0.000 2.738 112 D HA 0.496 5.136 4.640 0.001 0.000 0.218 112 D C 0.723 177.031 176.300 0.013 0.000 1.345 112 D CA 0.383 54.389 54.000 0.010 0.000 0.943 112 D CB 1.653 42.480 40.800 0.045 0.000 1.514 112 D HN 0.060 nan 8.370 nan 0.000 0.585 113 A N 3.300 126.172 122.820 0.087 0.000 1.948 113 A HA -0.143 4.177 4.320 0.001 0.000 0.220 113 A C 1.852 179.598 177.584 0.270 0.000 1.177 113 A CA 1.348 53.482 52.037 0.163 0.000 0.636 113 A CB -0.739 18.431 19.000 0.283 0.000 0.815 113 A HN 0.651 nan 8.150 nan 0.000 0.449 114 F N 0.786 120.799 119.950 0.105 0.000 2.075 114 F HA -0.154 4.373 4.527 0.000 0.000 0.297 114 F C 2.178 177.997 175.800 0.031 0.000 1.113 114 F CA 2.108 60.156 58.000 0.081 0.000 1.218 114 F CB -0.648 38.404 39.000 0.087 0.000 0.984 114 F HN 0.461 nan 8.300 nan 0.000 0.472 115 E N -0.320 119.717 120.200 -0.271 0.000 2.070 115 E HA -0.362 3.988 4.350 0.001 0.000 0.197 115 E C 2.244 178.522 176.600 -0.536 0.000 1.004 115 E CA 1.644 57.611 56.400 -0.721 0.000 0.805 115 E CB -0.337 28.828 29.700 -0.891 0.000 0.744 115 E HN 0.452 nan 8.360 nan 0.000 0.451 116 Q N 0.036 119.673 119.800 -0.272 0.000 2.124 116 Q HA -0.082 4.259 4.340 0.001 0.000 0.202 116 Q C 1.949 177.937 176.000 -0.020 0.000 0.977 116 Q CA 1.928 57.638 55.803 -0.156 0.000 0.850 116 Q CB -0.785 27.849 28.738 -0.173 0.000 0.901 116 Q HN 0.383 nan 8.270 nan 0.000 0.429 117 G N -0.808 108.008 108.800 0.026 0.000 2.422 117 G HA2 -0.183 3.778 3.960 0.001 0.000 0.218 117 G HA3 -0.183 3.778 3.960 0.001 0.000 0.218 117 G C 1.410 176.211 174.900 -0.165 0.000 1.146 117 G CA 0.980 45.986 45.100 -0.157 0.000 0.769 117 G HN 0.311 nan 8.290 nan 0.000 0.547 118 V N 0.615 120.388 119.914 -0.235 0.000 2.379 118 V HA -0.120 4.001 4.120 0.001 0.000 0.245 118 V C 2.909 179.025 176.094 0.037 0.000 1.044 118 V CA 1.679 63.914 62.300 -0.107 0.000 1.036 118 V CB -0.437 31.354 31.823 -0.053 0.000 0.664 118 V HN 0.297 nan 8.190 nan 0.000 0.453 119 R N 0.281 120.792 120.500 0.019 0.000 2.091 119 R HA -0.161 4.179 4.340 0.001 0.000 0.238 119 R C 2.436 178.841 176.300 0.175 0.000 1.136 119 R CA 1.593 57.750 56.100 0.095 0.000 0.959 119 R CB -0.675 29.642 30.300 0.028 0.000 0.856 119 R HN 0.539 nan 8.270 nan 0.000 0.437 120 A N 1.283 124.207 122.820 0.173 0.000 1.902 120 A HA -0.135 4.185 4.320 0.001 0.000 0.217 120 A C 2.186 179.958 177.584 0.314 0.000 1.181 120 A CA 1.168 53.392 52.037 0.311 0.000 0.623 120 A CB -0.451 18.663 19.000 0.191 0.000 0.818 120 A HN 0.175 nan 8.150 nan 0.000 0.443 121 I N -0.293 120.384 120.570 0.178 0.000 2.179 121 I HA -0.241 3.930 4.170 0.001 0.000 0.242 121 I C 1.993 178.206 176.117 0.161 0.000 1.088 121 I CA 1.159 62.558 61.300 0.165 0.000 1.357 121 I CB -0.249 37.805 38.000 0.089 0.000 1.051 121 I HN 0.260 nan 8.210 nan 0.000 0.409 122 L N 0.276 121.582 121.223 0.137 0.000 2.551 122 L HA -0.018 4.323 4.340 0.001 0.000 0.228 122 L C 2.216 179.149 176.870 0.106 0.000 1.153 122 L CA 0.616 55.519 54.840 0.105 0.000 0.851 122 L CB -0.711 41.408 42.059 0.101 0.000 0.959 122 L HN 0.283 nan 8.230 nan 0.000 0.451 123 G N -1.077 107.833 108.800 0.183 0.000 2.985 123 G HA2 -0.017 3.944 3.960 0.001 0.000 0.209 123 G HA3 -0.017 3.944 3.960 0.001 0.000 0.209 123 G C 0.607 175.535 174.900 0.047 0.000 1.165 123 G CA -0.337 44.868 45.100 0.174 0.000 0.776 123 G HN 0.307 nan 8.290 nan 0.000 0.541 124 Q N -0.290 119.547 119.800 0.062 0.000 2.311 124 Q HA 0.381 4.722 4.340 0.001 0.000 0.272 124 Q C 0.817 176.699 176.000 -0.197 0.000 1.012 124 Q CA -0.229 55.504 55.803 -0.118 0.000 0.891 124 Q CB 1.316 30.067 28.738 0.021 0.000 1.201 124 Q HN 0.135 nan 8.270 nan 0.000 0.391 125 L N 1.917 122.941 121.223 -0.332 0.000 3.153 125 L HA -0.355 3.986 4.340 0.001 0.000 0.369 125 L C 0.497 177.204 176.870 -0.271 0.000 3.110 125 L CA 2.233 56.904 54.840 -0.282 0.000 2.423 125 L CB -1.817 40.134 42.059 -0.179 0.000 2.474 125 L HN 0.607 nan 8.230 nan 0.000 0.797 126 V N -0.534 119.263 119.914 -0.194 0.000 3.843 126 V HA 0.467 4.587 4.120 0.001 0.000 0.289 126 V C 1.058 177.039 176.094 -0.188 0.000 1.065 126 V CA 0.103 62.304 62.300 -0.166 0.000 1.079 126 V CB 0.504 32.265 31.823 -0.102 0.000 1.192 126 V HN 1.080 nan 8.190 nan 0.000 0.464 127 S N -0.492 115.116 115.700 -0.152 0.000 2.672 127 S HA 0.417 4.888 4.470 0.001 0.000 0.276 127 S C 0.795 175.322 174.600 -0.123 0.000 1.207 127 S CA -0.075 58.035 58.200 -0.150 0.000 1.002 127 S CB 1.315 64.438 63.200 -0.128 0.000 0.998 127 S HN 0.871 nan 8.310 nan 0.000 0.542 128 V N 2.032 121.861 119.914 -0.141 0.000 2.231 128 V HA -0.237 3.884 4.120 0.001 0.000 0.248 128 V C 3.051 179.087 176.094 -0.096 0.000 1.054 128 V CA 2.647 64.867 62.300 -0.132 0.000 1.015 128 V CB -1.804 29.903 31.823 -0.193 0.000 0.638 128 V HN 1.048 nan 8.190 nan 0.000 0.444 129 A N -0.939 121.823 122.820 -0.097 0.000 1.892 129 A HA -0.327 3.994 4.320 0.001 0.000 0.218 129 A C 2.162 179.715 177.584 -0.051 0.000 1.188 129 A CA 2.711 54.705 52.037 -0.071 0.000 0.631 129 A CB -0.608 18.350 19.000 -0.070 0.000 0.822 129 A HN 0.482 nan 8.150 nan 0.000 0.447 130 M N -0.119 119.446 119.600 -0.057 0.000 2.117 130 M HA 0.000 4.480 4.480 0.001 0.000 0.262 130 M C 2.200 178.484 176.300 -0.025 0.000 1.065 130 M CA 1.530 56.803 55.300 -0.045 0.000 1.114 130 M CB -0.679 31.886 32.600 -0.059 0.000 1.361 130 M HN 0.408 nan 8.290 nan 0.000 0.408 131 A N -0.439 122.367 122.820 -0.023 0.000 1.902 131 A HA -0.011 4.310 4.320 0.001 0.000 0.217 131 A C 2.351 179.954 177.584 0.031 0.000 1.181 131 A CA 2.048 54.092 52.037 0.011 0.000 0.623 131 A CB -1.426 17.589 19.000 0.025 0.000 0.818 131 A HN 0.588 nan 8.150 nan 0.000 0.443 132 A N -0.727 122.104 122.820 0.017 0.000 1.978 132 A HA -0.173 4.147 4.320 0.001 0.000 0.220 132 A C 2.164 179.766 177.584 0.031 0.000 1.170 132 A CA 1.977 54.033 52.037 0.032 0.000 0.636 132 A CB -0.366 18.638 19.000 0.007 0.000 0.810 132 A HN 0.348 nan 8.150 nan 0.000 0.448 133 K N -0.652 119.755 120.400 0.011 0.000 1.984 133 K HA -0.083 4.237 4.320 0.001 0.000 0.209 133 K C 1.941 178.550 176.600 0.015 0.000 1.046 133 K CA 1.394 57.685 56.287 0.006 0.000 0.934 133 K CB -0.755 31.740 32.500 -0.008 0.000 0.717 133 K HN 0.391 nan 8.250 nan 0.000 0.438 134 L N 1.427 122.661 121.223 0.018 0.000 1.989 134 L HA -0.178 4.162 4.340 0.001 0.000 0.211 134 L C 2.174 179.069 176.870 0.043 0.000 1.071 134 L CA 2.036 56.892 54.840 0.026 0.000 0.749 134 L CB -1.124 40.952 42.059 0.028 0.000 0.890 134 L HN 0.210 nan 8.230 nan 0.000 0.431 135 T N -0.234 114.362 114.554 0.069 0.000 2.720 135 T HA -0.224 4.127 4.350 0.001 0.000 0.268 135 T C 1.894 176.632 174.700 0.062 0.000 1.037 135 T CA 1.417 63.579 62.100 0.103 0.000 1.144 135 T CB -0.610 68.371 68.868 0.188 0.000 0.864 135 T HN 0.523 nan 8.240 nan 0.000 0.444 136 A N 1.354 124.208 122.820 0.057 0.000 1.940 136 A HA -0.138 4.182 4.320 0.001 0.000 0.219 136 A C 2.361 179.947 177.584 0.003 0.000 1.176 136 A CA 1.746 53.804 52.037 0.035 0.000 0.631 136 A CB -0.503 18.515 19.000 0.029 0.000 0.814 136 A HN 0.354 nan 8.150 nan 0.000 0.446 137 R N -1.060 119.441 120.500 0.001 0.000 2.115 137 R HA 0.005 4.346 4.340 0.001 0.000 0.226 137 R C 1.903 178.189 176.300 -0.024 0.000 1.100 137 R CA 1.216 57.307 56.100 -0.016 0.000 0.980 137 R CB -0.259 30.036 30.300 -0.009 0.000 0.875 137 R HN 0.372 nan 8.270 nan 0.000 0.445 138 V N 0.157 120.071 119.914 0.001 0.000 2.488 138 V HA -0.112 4.008 4.120 0.001 0.000 0.246 138 V C 2.190 178.270 176.094 -0.024 0.000 1.046 138 V CA 1.701 64.028 62.300 0.044 0.000 1.053 138 V CB -0.374 31.476 31.823 0.046 0.000 0.679 138 V HN 0.399 nan 8.190 nan 0.000 0.458 139 A N -0.113 122.633 122.820 -0.124 0.000 1.877 139 A HA -0.294 4.026 4.320 0.001 0.000 0.216 139 A C 2.181 179.722 177.584 -0.072 0.000 1.186 139 A CA 2.171 54.106 52.037 -0.170 0.000 0.620 139 A CB -0.557 18.374 19.000 -0.115 0.000 0.822 139 A HN 0.528 nan 8.150 nan 0.000 0.443 140 Q N -0.430 119.334 119.800 -0.060 0.000 2.014 140 Q HA -0.191 4.149 4.340 0.001 0.000 0.207 140 Q C 1.816 177.747 176.000 -0.115 0.000 0.993 140 Q CA 2.206 57.970 55.803 -0.064 0.000 0.850 140 Q CB -0.567 28.135 28.738 -0.060 0.000 0.916 140 Q HN 0.527 nan 8.270 nan 0.000 0.417 141 L N -0.913 120.186 121.223 -0.208 0.000 2.395 141 L HA 0.008 4.349 4.340 0.001 0.000 0.218 141 L C 0.669 177.200 176.870 -0.566 0.000 1.130 141 L CA 1.532 56.117 54.840 -0.426 0.000 0.826 141 L CB -0.110 41.573 42.059 -0.628 0.000 0.941 141 L HN 0.346 nan 8.230 nan 0.000 0.451 142 Y N -1.537 118.731 120.300 -0.053 0.000 2.499 142 Y HA 0.495 5.045 4.550 0.000 0.000 0.253 142 Y C 1.380 177.256 175.900 -0.041 0.000 1.105 142 Y CA -0.408 57.666 58.100 -0.044 0.000 1.240 142 Y CB -0.261 38.167 38.460 -0.053 0.000 1.289 142 Y HN 0.019 nan 8.280 nan 0.000 0.534 143 G N 0.569 109.410 108.800 0.067 0.000 2.504 143 G HA2 0.408 4.369 3.960 0.001 0.000 0.288 143 G HA3 0.408 4.369 3.960 0.001 0.000 0.288 143 G C -0.524 174.416 174.900 0.066 0.000 1.182 143 G CA -0.470 44.664 45.100 0.056 0.000 0.894 143 G HN 0.128 nan 8.290 nan 0.000 0.521 144 E N -0.194 120.057 120.200 0.084 0.000 2.266 144 E HA 0.263 4.613 4.350 0.001 0.000 0.277 144 E C 0.002 176.657 176.600 0.092 0.000 1.018 144 E CA -0.436 56.012 56.400 0.080 0.000 0.840 144 E CB 1.832 31.582 29.700 0.084 0.000 1.082 144 E HN 0.310 nan 8.360 nan 0.000 0.395 145 R N 2.667 123.217 120.500 0.082 0.000 2.349 145 R HA 0.267 4.608 4.340 0.001 0.000 0.299 145 R C -0.476 175.892 176.300 0.114 0.000 1.027 145 R CA -0.526 55.633 56.100 0.099 0.000 0.958 145 R CB 0.559 30.902 30.300 0.071 0.000 1.047 145 R HN 0.454 nan 8.270 nan 0.000 0.468 146 L N 4.501 125.821 121.223 0.162 0.000 2.410 146 L HA -0.019 4.321 4.340 0.001 0.000 0.273 146 L C 1.073 178.017 176.870 0.122 0.000 1.144 146 L CA -0.165 54.782 54.840 0.178 0.000 0.863 146 L CB 0.831 43.066 42.059 0.292 0.000 1.140 146 L HN 0.705 nan 8.230 nan 0.000 0.463 147 D N 1.537 121.980 120.400 0.073 0.000 2.104 147 D HA -0.204 4.436 4.640 0.001 0.000 0.194 147 D C 1.307 177.572 176.300 -0.059 0.000 0.994 147 D CA 1.599 55.608 54.000 0.015 0.000 0.830 147 D CB 0.212 41.017 40.800 0.009 0.000 0.959 147 D HN 0.644 nan 8.370 nan 0.000 0.452 148 D N -1.436 118.894 120.400 -0.117 0.000 2.347 148 D HA -0.059 4.582 4.640 0.001 0.000 0.215 148 D C -0.333 175.405 176.300 -0.938 0.000 0.976 148 D CA 0.333 54.056 54.000 -0.461 0.000 0.884 148 D CB 0.158 40.687 40.800 -0.452 0.000 0.915 148 D HN 0.052 nan 8.370 nan 0.000 0.526 149 F N -1.236 118.775 119.950 0.101 0.000 2.872 149 F HA 0.313 4.841 4.527 0.001 0.000 0.363 149 F C -1.895 173.998 175.800 0.155 0.000 1.357 149 F CA -1.794 56.298 58.000 0.152 0.000 1.174 149 F CB 1.783 40.921 39.000 0.230 0.000 1.860 149 F HN -0.223 nan 8.300 nan 0.000 0.615 150 P HA -0.261 nan 4.420 nan 0.000 0.217 150 P C 1.743 179.105 177.300 0.104 0.000 1.151 150 P CA 1.818 64.982 63.100 0.107 0.000 0.849 150 P CB 0.233 31.961 31.700 0.046 0.000 0.787 151 E N -0.819 119.435 120.200 0.089 0.000 2.118 151 E HA -0.205 4.145 4.350 0.001 0.000 0.195 151 E C 0.247 176.801 176.600 -0.076 0.000 0.992 151 E CA 1.272 57.647 56.400 -0.042 0.000 0.804 151 E CB -1.162 28.449 29.700 -0.149 0.000 0.741 151 E HN 0.282 nan 8.360 nan 0.000 0.458 152 Y N 0.377 120.746 120.300 0.115 0.000 2.307 152 Y HA 0.506 5.056 4.550 0.000 0.000 0.324 152 Y C 0.581 176.539 175.900 0.097 0.000 1.238 152 Y CA -0.610 57.549 58.100 0.098 0.000 1.280 152 Y CB 1.140 39.662 38.460 0.103 0.000 1.248 152 Y HN -0.022 nan 8.280 nan 0.000 0.508 153 I N 1.241 121.977 120.570 0.277 0.000 2.686 153 I HA 0.429 4.599 4.170 0.001 0.000 0.295 153 I C -1.175 175.056 176.117 0.190 0.000 1.114 153 I CA -0.665 60.745 61.300 0.184 0.000 1.038 153 I CB 1.125 39.194 38.000 0.115 0.000 1.238 153 I HN 0.600 nan 8.210 nan 0.000 0.420 154 C N 5.667 125.066 119.300 0.165 0.000 2.536 154 C HA 0.270 4.731 4.460 0.001 0.000 0.396 154 C C 0.267 175.379 174.990 0.203 0.000 1.279 154 C CA -0.374 58.755 59.018 0.185 0.000 2.148 154 C CB 0.096 27.935 27.740 0.165 0.000 2.584 154 C HN 0.592 nan 8.230 nan 0.000 0.579 155 F N 4.228 124.249 119.950 0.119 0.000 2.602 155 F HA 0.227 4.754 4.527 0.000 0.000 0.367 155 F C -1.696 174.193 175.800 0.149 0.000 1.126 155 F CA -1.176 56.897 58.000 0.120 0.000 1.321 155 F CB 0.251 39.313 39.000 0.103 0.000 1.094 155 F HN 0.462 nan 8.300 nan 0.000 0.594 156 P HA -0.007 nan 4.420 nan 0.000 0.263 156 P C -0.650 176.830 177.300 0.300 0.000 1.175 156 P CA 0.153 63.258 63.100 0.008 0.000 0.761 156 P CB 0.277 31.898 31.700 -0.132 0.000 0.794 157 T N 1.314 116.015 114.554 0.245 0.000 2.816 157 T HA 0.266 4.616 4.350 0.001 0.000 0.282 157 T C -1.871 172.926 174.700 0.162 0.000 0.993 157 T CA -1.710 60.534 62.100 0.240 0.000 0.994 157 T CB 0.370 69.302 68.868 0.107 0.000 1.025 157 T HN 0.121 nan 8.240 nan 0.000 0.529 158 P HA -0.134 nan 4.420 nan 0.000 0.215 158 P C 1.993 179.160 177.300 -0.222 0.000 1.157 158 P CA 1.052 63.806 63.100 -0.578 0.000 0.863 158 P CB -0.028 31.168 31.700 -0.840 0.000 0.787 159 Q N -0.304 119.411 119.800 -0.141 0.000 2.135 159 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 159 Q C 2.146 178.117 176.000 -0.049 0.000 0.981 159 Q CA 1.453 57.206 55.803 -0.083 0.000 0.856 159 Q CB -0.954 27.750 28.738 -0.055 0.000 0.902 159 Q HN 0.155 nan 8.270 nan 0.000 0.425 160 R N 1.243 121.730 120.500 -0.022 0.000 2.062 160 R HA 0.073 4.413 4.340 0.001 0.000 0.231 160 R C 2.358 178.596 176.300 -0.104 0.000 1.136 160 R CA 1.050 57.145 56.100 -0.008 0.000 0.948 160 R CB -0.684 29.648 30.300 0.053 0.000 0.845 160 R HN 0.316 nan 8.270 nan 0.000 0.430 161 L N -0.059 121.092 121.223 -0.120 0.000 2.201 161 L HA -0.007 4.334 4.340 0.001 0.000 0.212 161 L C 2.149 178.938 176.870 -0.135 0.000 1.105 161 L CA 1.042 55.746 54.840 -0.228 0.000 0.775 161 L CB -0.402 41.647 42.059 -0.017 0.000 0.913 161 L HN 0.333 nan 8.230 nan 0.000 0.440 162 A N -0.381 122.394 122.820 -0.074 0.000 2.015 162 A HA -0.033 4.288 4.320 0.001 0.000 0.219 162 A C 2.271 179.823 177.584 -0.054 0.000 1.163 162 A CA 1.432 53.435 52.037 -0.057 0.000 0.646 162 A CB -0.338 18.618 19.000 -0.073 0.000 0.806 162 A HN 0.391 nan 8.150 nan 0.000 0.448 163 A N -0.786 121.998 122.820 -0.060 0.000 2.238 163 A HA 0.636 4.956 4.320 0.001 0.000 0.210 163 A C 1.331 178.902 177.584 -0.022 0.000 1.179 163 A CA 0.637 52.656 52.037 -0.030 0.000 0.827 163 A CB -0.654 18.340 19.000 -0.010 0.000 0.856 163 A HN 0.889 nan 8.150 nan 0.000 0.488 164 A N 0.626 123.390 122.820 -0.094 0.000 2.507 164 A HA 0.348 4.668 4.320 0.001 0.000 0.235 164 A C -0.047 177.550 177.584 0.022 0.000 1.070 164 A CA 0.294 52.293 52.037 -0.064 0.000 0.768 164 A CB -0.098 18.645 19.000 -0.430 0.000 1.011 164 A HN 0.407 nan 8.150 nan 0.000 0.502 165 D N 1.585 122.045 120.400 0.099 0.000 2.295 165 D HA 0.387 5.027 4.640 0.001 0.000 0.248 165 D C -1.769 174.577 176.300 0.075 0.000 1.154 165 D CA -1.734 52.311 54.000 0.074 0.000 0.857 165 D CB 1.077 41.924 40.800 0.078 0.000 1.117 165 D HN 0.101 nan 8.370 nan 0.000 0.468 166 P HA -0.226 nan 4.420 nan 0.000 0.216 166 P C 1.113 178.444 177.300 0.053 0.000 1.154 166 P CA 1.168 64.295 63.100 0.045 0.000 0.865 166 P CB 0.232 31.952 31.700 0.032 0.000 0.789 167 Q N -0.602 119.227 119.800 0.047 0.000 2.084 167 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 167 Q C 2.163 178.194 176.000 0.051 0.000 0.978 167 Q CA 2.017 57.845 55.803 0.041 0.000 0.844 167 Q CB -1.346 27.411 28.738 0.032 0.000 0.898 167 Q HN 0.151 nan 8.270 nan 0.000 0.426 168 A N -0.041 122.824 122.820 0.074 0.000 1.858 168 A HA -0.176 4.144 4.320 0.001 0.000 0.216 168 A C 2.120 179.764 177.584 0.100 0.000 1.190 168 A CA 1.514 53.601 52.037 0.083 0.000 0.617 168 A CB -0.909 18.168 19.000 0.128 0.000 0.827 168 A HN 0.423 nan 8.150 nan 0.000 0.443 169 L N -0.551 120.763 121.223 0.151 0.000 2.042 169 L HA -0.239 4.101 4.340 0.001 0.000 0.210 169 L C 2.670 179.588 176.870 0.079 0.000 1.076 169 L CA 2.018 56.946 54.840 0.147 0.000 0.749 169 L CB -0.444 41.693 42.059 0.130 0.000 0.893 169 L HN 0.518 nan 8.230 nan 0.000 0.432 170 K N 0.508 120.944 120.400 0.059 0.000 2.063 170 K HA -0.233 4.088 4.320 0.001 0.000 0.208 170 K C 2.093 178.709 176.600 0.027 0.000 1.048 170 K CA 1.524 57.833 56.287 0.037 0.000 0.928 170 K CB -0.151 32.367 32.500 0.030 0.000 0.713 170 K HN 0.280 nan 8.250 nan 0.000 0.442 171 A N 1.235 124.071 122.820 0.027 0.000 2.024 171 A HA -0.124 4.197 4.320 0.001 0.000 0.220 171 A C 2.001 179.590 177.584 0.008 0.000 1.164 171 A CA 1.253 53.297 52.037 0.013 0.000 0.643 171 A CB -0.522 18.483 19.000 0.008 0.000 0.806 171 A HN 0.371 nan 8.150 nan 0.000 0.451 172 L N -1.755 119.479 121.223 0.018 0.000 2.465 172 L HA 0.109 4.449 4.340 0.001 0.000 0.224 172 L C 1.479 178.354 176.870 0.009 0.000 1.145 172 L CA 0.712 55.559 54.840 0.011 0.000 0.834 172 L CB -0.199 41.875 42.059 0.026 0.000 0.944 172 L HN 0.614 nan 8.230 nan 0.000 0.451 173 G N 0.604 109.410 108.800 0.011 0.000 2.188 173 G HA2 -0.097 3.864 3.960 0.001 0.000 0.112 173 G HA3 -0.097 3.864 3.960 0.001 0.000 0.112 173 G C -0.186 174.718 174.900 0.006 0.000 1.048 173 G CA -0.052 45.050 45.100 0.004 0.000 0.720 173 G HN 0.221 nan 8.290 nan 0.000 0.487 174 M N -1.936 117.672 119.600 0.013 0.000 2.531 174 M HA 0.791 5.271 4.480 0.001 0.000 0.286 174 M C -3.168 173.140 176.300 0.013 0.000 1.232 174 M CA -2.258 53.050 55.300 0.014 0.000 0.877 174 M CB 1.555 34.171 32.600 0.027 0.000 1.726 174 M HN -0.116 nan 8.290 nan 0.000 0.463 175 P HA 0.080 nan 4.420 nan 0.000 0.271 175 P C 0.458 177.768 177.300 0.016 0.000 1.233 175 P CA -0.515 62.590 63.100 0.008 0.000 0.789 175 P CB 0.549 32.252 31.700 0.004 0.000 0.951 176 L N 1.783 123.015 121.223 0.015 0.000 2.046 176 L HA -0.193 4.148 4.340 0.001 0.000 0.208 176 L C 1.917 178.799 176.870 0.021 0.000 1.077 176 L CA 1.997 56.849 54.840 0.019 0.000 0.747 176 L CB -0.754 41.314 42.059 0.015 0.000 0.896 176 L HN 0.184 nan 8.230 nan 0.000 0.432 177 K N -0.292 120.118 120.400 0.016 0.000 2.020 177 K HA -0.261 4.059 4.320 0.001 0.000 0.212 177 K C 2.324 178.941 176.600 0.028 0.000 1.050 177 K CA 1.866 58.163 56.287 0.017 0.000 0.929 177 K CB -0.530 31.978 32.500 0.013 0.000 0.714 177 K HN 0.231 nan 8.250 nan 0.000 0.443 178 R N 0.758 121.276 120.500 0.030 0.000 2.083 178 R HA -0.109 4.231 4.340 0.001 0.000 0.237 178 R C 2.169 178.498 176.300 0.048 0.000 1.137 178 R CA 1.744 57.869 56.100 0.041 0.000 0.951 178 R CB -0.629 29.692 30.300 0.036 0.000 0.851 178 R HN 0.282 nan 8.270 nan 0.000 0.434 179 A N 0.015 122.861 122.820 0.043 0.000 1.972 179 A HA -0.169 4.151 4.320 0.001 0.000 0.219 179 A C 1.945 179.557 177.584 0.048 0.000 1.169 179 A CA 1.709 53.774 52.037 0.047 0.000 0.635 179 A CB -0.405 18.623 19.000 0.046 0.000 0.810 179 A HN 0.496 nan 8.150 nan 0.000 0.446 180 E N -0.409 119.818 120.200 0.045 0.000 2.107 180 E HA -0.001 4.350 4.350 0.001 0.000 0.191 180 E C 2.309 178.955 176.600 0.078 0.000 0.982 180 E CA 0.790 57.219 56.400 0.049 0.000 0.809 180 E CB -0.246 29.471 29.700 0.028 0.000 0.756 180 E HN 0.605 nan 8.360 nan 0.000 0.459 181 A N 1.024 123.889 122.820 0.074 0.000 1.908 181 A HA -0.191 4.130 4.320 0.001 0.000 0.218 181 A C 2.136 179.808 177.584 0.147 0.000 1.181 181 A CA 1.119 53.220 52.037 0.108 0.000 0.627 181 A CB -0.621 18.431 19.000 0.087 0.000 0.818 181 A HN 0.154 nan 8.150 nan 0.000 0.445 182 L N -0.749 120.538 121.223 0.106 0.000 2.027 182 L HA -0.169 4.171 4.340 0.001 0.000 0.206 182 L C 2.538 179.487 176.870 0.132 0.000 1.074 182 L CA 1.375 56.278 54.840 0.105 0.000 0.745 182 L CB -0.569 41.527 42.059 0.062 0.000 0.898 182 L HN 0.375 nan 8.230 nan 0.000 0.433 183 I N -0.736 119.891 120.570 0.095 0.000 2.208 183 I HA -0.361 3.809 4.170 0.001 0.000 0.245 183 I C 2.622 178.798 176.117 0.098 0.000 1.097 183 I CA 1.491 62.834 61.300 0.072 0.000 1.363 183 I CB -0.469 37.554 38.000 0.039 0.000 1.051 183 I HN 0.324 nan 8.210 nan 0.000 0.413 184 H N 0.972 120.062 119.070 0.034 0.000 2.319 184 H HA -0.237 4.319 4.556 0.001 0.000 0.299 184 H C 1.998 177.359 175.328 0.057 0.000 1.092 184 H CA 1.928 57.978 56.048 0.005 0.000 1.302 184 H CB -0.155 29.596 29.762 -0.018 0.000 1.373 184 H HN 0.167 nan 8.280 nan 0.000 0.497 185 L N 0.267 121.600 121.223 0.183 0.000 2.042 185 L HA -0.109 4.231 4.340 0.001 0.000 0.210 185 L C 2.544 179.565 176.870 0.252 0.000 1.076 185 L CA 1.932 56.925 54.840 0.256 0.000 0.749 185 L CB -1.118 41.115 42.059 0.290 0.000 0.893 185 L HN 0.428 nan 8.230 nan 0.000 0.432 186 A N -0.668 122.319 122.820 0.278 0.000 1.940 186 A HA -0.274 4.046 4.320 0.001 0.000 0.219 186 A C 2.085 179.577 177.584 -0.154 0.000 1.176 186 A CA 2.261 54.315 52.037 0.029 0.000 0.631 186 A CB -0.994 18.054 19.000 0.080 0.000 0.814 186 A HN 0.672 nan 8.150 nan 0.000 0.446 187 N N -0.059 118.568 118.700 -0.122 0.000 2.142 187 N HA -0.004 4.737 4.740 0.001 0.000 0.186 187 N C 1.930 177.330 175.510 -0.182 0.000 1.023 187 N CA 1.175 54.125 53.050 -0.166 0.000 0.852 187 N CB -0.279 38.097 38.487 -0.185 0.000 0.998 187 N HN 0.476 nan 8.380 nan 0.000 0.424 188 A N 0.985 123.676 122.820 -0.215 0.000 1.933 188 A HA -0.048 4.273 4.320 0.001 0.000 0.218 188 A C 2.277 179.852 177.584 -0.016 0.000 1.175 188 A CA 1.754 53.724 52.037 -0.112 0.000 0.628 188 A CB -0.935 18.090 19.000 0.042 0.000 0.814 188 A HN 0.348 nan 8.150 nan 0.000 0.444 189 A N -0.320 122.474 122.820 -0.043 0.000 1.933 189 A HA -0.017 4.303 4.320 0.001 0.000 0.218 189 A C 2.143 179.646 177.584 -0.136 0.000 1.175 189 A CA 1.455 53.432 52.037 -0.100 0.000 0.628 189 A CB -0.543 18.233 19.000 -0.374 0.000 0.814 189 A HN 0.481 nan 8.150 nan 0.000 0.444 190 L N -0.754 120.370 121.223 -0.165 0.000 2.093 190 L HA -0.149 4.191 4.340 0.001 0.000 0.208 190 L C 2.292 179.116 176.870 -0.076 0.000 1.085 190 L CA 1.410 56.174 54.840 -0.128 0.000 0.755 190 L CB -0.514 41.468 42.059 -0.128 0.000 0.904 190 L HN 0.474 nan 8.230 nan 0.000 0.435 191 E N -0.209 119.951 120.200 -0.066 0.000 2.435 191 E HA 0.034 4.384 4.350 0.001 0.000 0.195 191 E C 1.288 177.881 176.600 -0.012 0.000 1.029 191 E CA 0.534 56.910 56.400 -0.041 0.000 0.865 191 E CB 0.194 29.863 29.700 -0.051 0.000 0.833 191 E HN 0.535 nan 8.360 nan 0.000 0.510 192 G N 1.256 110.058 108.800 0.003 0.000 2.132 192 G HA2 -0.261 3.700 3.960 0.001 0.000 0.234 192 G HA3 -0.261 3.700 3.960 0.001 0.000 0.234 192 G C 0.899 175.839 174.900 0.067 0.000 0.989 192 G CA 0.579 45.698 45.100 0.033 0.000 0.676 192 G HN 0.266 nan 8.290 nan 0.000 0.522 193 T N -0.490 114.113 114.554 0.081 0.000 3.081 193 T HA 0.252 4.602 4.350 0.001 0.000 0.255 193 T C 0.757 175.618 174.700 0.269 0.000 1.113 193 T CA 0.968 63.157 62.100 0.148 0.000 1.082 193 T CB 0.149 69.075 68.868 0.097 0.000 0.939 193 T HN 0.436 nan 8.240 nan 0.000 0.506 194 L N 3.245 124.608 121.223 0.234 0.000 2.277 194 L HA 0.451 4.792 4.340 0.001 0.000 0.284 194 L C -2.709 174.331 176.870 0.283 0.000 1.028 194 L CA -2.656 52.333 54.840 0.248 0.000 0.835 194 L CB 0.772 42.959 42.059 0.214 0.000 1.215 194 L HN -0.231 nan 8.230 nan 0.000 0.425 195 P HA 0.017 nan 4.420 nan 0.000 0.256 195 P C 0.392 177.990 177.300 0.497 0.000 1.173 195 P CA 0.323 63.634 63.100 0.351 0.000 0.768 195 P CB 0.376 32.277 31.700 0.335 0.000 0.758 196 M N 0.773 120.545 119.600 0.287 0.000 2.514 196 M HA 0.058 4.539 4.480 0.001 0.000 0.258 196 M C 0.953 177.391 176.300 0.229 0.000 1.119 196 M CA 0.915 56.384 55.300 0.282 0.000 1.111 196 M CB -0.480 32.225 32.600 0.174 0.000 1.390 196 M HN 0.280 nan 8.290 nan 0.000 0.475 197 T N -0.043 114.572 114.554 0.101 0.000 2.916 197 T HA 0.519 4.870 4.350 0.001 0.000 0.292 197 T C -0.574 173.929 174.700 -0.328 0.000 1.055 197 T CA -0.711 61.375 62.100 -0.023 0.000 1.009 197 T CB 1.793 70.635 68.868 -0.044 0.000 1.118 197 T HN 0.148 nan 8.240 nan 0.000 0.497 198 I N 5.340 125.693 120.570 -0.361 0.000 2.741 198 I HA 0.217 4.388 4.170 0.001 0.000 0.288 198 I C -1.728 174.022 176.117 -0.611 0.000 1.192 198 I CA -1.273 59.631 61.300 -0.659 0.000 1.426 198 I CB 0.846 38.679 38.000 -0.280 0.000 1.367 198 I HN 0.518 nan 8.210 nan 0.000 0.563 199 P HA 0.197 nan 4.420 nan 0.000 0.282 199 P C 0.427 177.528 177.300 -0.332 0.000 1.259 199 P CA -0.465 62.322 63.100 -0.523 0.000 0.826 199 P CB 1.256 32.594 31.700 -0.603 0.000 1.064 200 G N 0.807 109.481 108.800 -0.210 0.000 2.442 200 G HA2 -0.180 3.781 3.960 0.001 0.000 0.219 200 G HA3 -0.180 3.781 3.960 0.001 0.000 0.219 200 G C 0.467 175.294 174.900 -0.121 0.000 1.141 200 G CA 0.703 45.719 45.100 -0.140 0.000 0.763 200 G HN 0.611 nan 8.290 nan 0.000 0.554 201 D N 0.247 120.574 120.400 -0.122 0.000 2.458 201 D HA 0.325 4.965 4.640 0.001 0.000 0.258 201 D C 1.492 177.745 176.300 -0.079 0.000 1.134 201 D CA -0.455 53.497 54.000 -0.079 0.000 0.915 201 D CB 1.378 42.149 40.800 -0.048 0.000 1.028 201 D HN -0.041 nan 8.370 nan 0.000 0.508 202 V N 3.148 123.017 119.914 -0.074 0.000 2.392 202 V HA -0.233 3.888 4.120 0.001 0.000 0.249 202 V C 2.381 178.535 176.094 0.100 0.000 1.059 202 V CA 2.038 64.341 62.300 0.005 0.000 1.051 202 V CB -0.361 31.494 31.823 0.053 0.000 0.658 202 V HN 0.594 nan 8.190 nan 0.000 0.455 203 E N -0.485 119.746 120.200 0.051 0.000 2.031 203 E HA -0.283 4.067 4.350 0.001 0.000 0.193 203 E C 2.370 179.009 176.600 0.066 0.000 0.994 203 E CA 1.389 57.824 56.400 0.058 0.000 0.800 203 E CB -0.171 29.546 29.700 0.028 0.000 0.752 203 E HN 0.473 nan 8.360 nan 0.000 0.447 204 Q N 0.280 120.106 119.800 0.043 0.000 2.050 204 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 204 Q C 2.103 178.150 176.000 0.078 0.000 0.980 204 Q CA 1.720 57.550 55.803 0.046 0.000 0.840 204 Q CB -0.478 28.273 28.738 0.022 0.000 0.898 204 Q HN 0.400 nan 8.270 nan 0.000 0.424 205 A N 0.441 123.313 122.820 0.087 0.000 1.908 205 A HA -0.187 4.133 4.320 0.001 0.000 0.218 205 A C 2.222 179.963 177.584 0.262 0.000 1.181 205 A CA 1.775 53.911 52.037 0.165 0.000 0.627 205 A CB -0.562 18.490 19.000 0.087 0.000 0.818 205 A HN 0.412 nan 8.150 nan 0.000 0.445 206 M N -1.119 118.640 119.600 0.264 0.000 2.159 206 M HA -0.170 4.310 4.480 0.001 0.000 0.263 206 M C 2.286 178.642 176.300 0.094 0.000 1.063 206 M CA 1.972 57.378 55.300 0.177 0.000 1.110 206 M CB -0.334 32.351 32.600 0.141 0.000 1.374 206 M HN 0.482 nan 8.290 nan 0.000 0.411 207 K N -0.040 120.416 120.400 0.095 0.000 2.009 207 K HA -0.150 4.171 4.320 0.001 0.000 0.210 207 K C 1.802 178.456 176.600 0.090 0.000 1.049 207 K CA 1.994 58.328 56.287 0.078 0.000 0.929 207 K CB -0.096 32.446 32.500 0.070 0.000 0.714 207 K HN 0.216 nan 8.250 nan 0.000 0.440 208 T N 1.934 116.553 114.554 0.109 0.000 2.720 208 T HA -0.165 4.185 4.350 0.001 0.000 0.268 208 T C 1.705 176.499 174.700 0.156 0.000 1.037 208 T CA 1.223 63.412 62.100 0.148 0.000 1.144 208 T CB -0.163 68.802 68.868 0.162 0.000 0.864 208 T HN 0.186 nan 8.240 nan 0.000 0.444 209 L N 0.760 121.989 121.223 0.010 0.000 2.079 209 L HA -0.173 4.168 4.340 0.001 0.000 0.210 209 L C 2.667 179.468 176.870 -0.115 0.000 1.081 209 L CA 1.480 56.142 54.840 -0.297 0.000 0.752 209 L CB -0.433 41.449 42.059 -0.295 0.000 0.896 209 L HN 0.401 nan 8.230 nan 0.000 0.433 210 Q N -1.248 118.566 119.800 0.023 0.000 2.500 210 Q HA -0.142 4.198 4.340 0.001 0.000 0.213 210 Q C 1.817 177.898 176.000 0.136 0.000 0.974 210 Q CA 1.573 57.418 55.803 0.070 0.000 0.918 210 Q CB -0.025 28.750 28.738 0.062 0.000 0.980 210 Q HN 0.616 nan 8.270 nan 0.000 0.505 211 T N -2.552 112.132 114.554 0.217 0.000 3.081 211 T HA 0.040 4.390 4.350 0.001 0.000 0.255 211 T C 0.361 175.203 174.700 0.236 0.000 1.113 211 T CA -0.222 61.997 62.100 0.198 0.000 1.082 211 T CB -0.049 68.928 68.868 0.182 0.000 0.939 211 T HN -0.103 nan 8.240 nan 0.000 0.506 212 F N 3.904 123.861 119.950 0.013 0.000 2.518 212 F HA 0.365 4.893 4.527 0.001 0.000 0.359 212 F C -1.836 173.897 175.800 -0.112 0.000 1.118 212 F CA -2.788 55.200 58.000 -0.020 0.000 1.287 212 F CB 0.263 39.318 39.000 0.092 0.000 1.132 212 F HN 0.027 nan 8.300 nan 0.000 0.587 213 P HA 0.217 nan 4.420 nan 0.000 0.280 213 P C 0.513 177.827 177.300 0.024 0.000 1.244 213 P CA 0.344 63.391 63.100 -0.088 0.000 0.784 213 P CB 1.303 32.876 31.700 -0.211 0.000 0.913 214 G N 2.808 111.633 108.800 0.041 0.000 2.225 214 G HA2 -0.228 3.732 3.960 0.001 0.000 0.254 214 G HA3 -0.228 3.732 3.960 0.001 0.000 0.254 214 G C 0.083 175.036 174.900 0.088 0.000 0.988 214 G CA -0.187 44.952 45.100 0.064 0.000 0.625 214 G HN 0.532 nan 8.290 nan 0.000 0.527 215 I N 2.338 122.965 120.570 0.096 0.000 2.337 215 I HA 0.528 4.699 4.170 0.001 0.000 0.285 215 I C 1.225 177.388 176.117 0.078 0.000 1.041 215 I CA -0.183 61.161 61.300 0.075 0.000 1.199 215 I CB 0.953 38.960 38.000 0.013 0.000 1.370 215 I HN 0.173 nan 8.210 nan 0.000 0.470 216 G N 4.433 113.299 108.800 0.110 0.000 2.531 216 G HA2 0.239 4.200 3.960 0.001 0.000 0.281 216 G HA3 0.239 4.200 3.960 0.001 0.000 0.281 216 G C 0.722 175.691 174.900 0.115 0.000 1.382 216 G CA -0.439 44.730 45.100 0.116 0.000 1.045 216 G HN 0.610 nan 8.290 nan 0.000 0.533 217 R N -1.589 118.987 120.500 0.127 0.000 2.092 217 R HA -0.082 4.258 4.340 0.001 0.000 0.231 217 R C 2.146 178.522 176.300 0.126 0.000 1.119 217 R CA 1.400 57.565 56.100 0.108 0.000 0.970 217 R CB -0.286 30.078 30.300 0.107 0.000 0.864 217 R HN 0.664 nan 8.270 nan 0.000 0.440 218 W N 1.055 122.387 121.300 0.052 0.000 2.355 218 W HA -0.156 4.505 4.660 0.000 0.000 0.309 218 W C 1.830 178.409 176.519 0.100 0.000 1.206 218 W CA 2.153 59.539 57.345 0.067 0.000 1.284 218 W CB -0.549 28.945 29.460 0.057 0.000 1.145 218 W HN -0.053 nan 8.180 nan 0.000 0.502 219 T N 0.699 115.340 114.554 0.145 0.000 2.746 219 T HA -0.207 4.143 4.350 0.001 0.000 0.267 219 T C 1.944 176.560 174.700 -0.140 0.000 1.039 219 T CA 2.077 64.154 62.100 -0.037 0.000 1.142 219 T CB -0.997 67.957 68.868 0.144 0.000 0.866 219 T HN 0.267 nan 8.240 nan 0.000 0.444 220 A N 1.986 124.750 122.820 -0.093 0.000 1.902 220 A HA -0.135 4.185 4.320 0.001 0.000 0.217 220 A C 2.181 179.683 177.584 -0.136 0.000 1.181 220 A CA 1.693 53.662 52.037 -0.112 0.000 0.623 220 A CB -0.780 18.181 19.000 -0.064 0.000 0.818 220 A HN 0.611 nan 8.150 nan 0.000 0.443 221 N N -1.791 116.819 118.700 -0.149 0.000 2.062 221 N HA -0.187 4.554 4.740 0.001 0.000 0.191 221 N C 1.832 177.192 175.510 -0.251 0.000 1.042 221 N CA 1.544 54.494 53.050 -0.166 0.000 0.845 221 N CB -0.360 38.044 38.487 -0.139 0.000 1.024 221 N HN 0.533 nan 8.380 nan 0.000 0.424 222 Y N 1.289 121.261 120.300 -0.546 0.000 2.193 222 Y HA -0.248 4.302 4.550 0.000 0.000 0.285 222 Y C 2.097 177.761 175.900 -0.393 0.000 1.166 222 Y CA 1.235 59.001 58.100 -0.557 0.000 1.181 222 Y CB -0.627 37.249 38.460 -0.973 0.000 0.976 222 Y HN 0.067 nan 8.280 nan 0.000 0.520 223 F N 0.249 119.856 119.950 -0.571 0.000 2.146 223 F HA -0.080 4.448 4.527 0.001 0.000 0.298 223 F C 2.286 177.621 175.800 -0.775 0.000 1.096 223 F CA 1.497 59.097 58.000 -0.666 0.000 1.275 223 F CB -0.844 37.790 39.000 -0.611 0.000 1.008 223 F HN 0.037 nan 8.300 nan 0.000 0.480 224 A N 0.446 122.784 122.820 -0.804 0.000 1.930 224 A HA -0.134 4.186 4.320 0.001 0.000 0.217 224 A C 2.260 179.583 177.584 -0.435 0.000 1.175 224 A CA 1.605 53.217 52.037 -0.708 0.000 0.627 224 A CB -1.220 17.687 19.000 -0.155 0.000 0.815 224 A HN 0.552 nan 8.150 nan 0.000 0.443 225 L N -1.171 119.803 121.223 -0.414 0.000 2.046 225 L HA -0.144 4.196 4.340 0.001 0.000 0.208 225 L C 2.621 179.236 176.870 -0.425 0.000 1.077 225 L CA 1.462 56.092 54.840 -0.350 0.000 0.747 225 L CB -0.139 41.735 42.059 -0.308 0.000 0.896 225 L HN 0.250 nan 8.230 nan 0.000 0.432 226 R N -0.898 119.239 120.500 -0.606 0.000 2.087 226 R HA 0.130 4.470 4.340 0.001 0.000 0.216 226 R C 2.128 178.092 176.300 -0.561 0.000 1.114 226 R CA 1.016 56.779 56.100 -0.562 0.000 1.002 226 R CB -0.933 28.946 30.300 -0.702 0.000 0.903 226 R HN 0.459 nan 8.270 nan 0.000 0.445 227 G N -0.271 108.001 108.800 -0.881 0.000 2.448 227 G HA2 -0.181 3.779 3.960 0.001 0.000 0.218 227 G HA3 -0.181 3.779 3.960 0.001 0.000 0.218 227 G C 0.695 175.237 174.900 -0.597 0.000 1.135 227 G CA 0.234 44.750 45.100 -0.973 0.000 0.784 227 G HN 0.271 nan 8.290 nan 0.000 0.543 228 W N -0.824 120.114 121.300 -0.603 0.000 2.940 228 W HA 0.329 4.989 4.660 0.000 0.000 0.297 228 W C 0.838 177.193 176.519 -0.273 0.000 1.149 228 W CA -0.370 56.754 57.345 -0.369 0.000 1.564 228 W CB -0.082 29.184 29.460 -0.322 0.000 1.010 228 W HN 0.254 nan 8.180 nan 0.000 0.578 229 Q N -0.791 118.940 119.800 -0.115 0.000 2.487 229 Q HA -0.149 4.192 4.340 0.001 0.000 0.279 229 Q C 0.198 176.147 176.000 -0.085 0.000 1.228 229 Q CA 0.921 56.639 55.803 -0.142 0.000 0.873 229 Q CB -2.187 26.485 28.738 -0.110 0.000 1.260 229 Q HN 0.131 nan 8.270 nan 0.000 0.471 230 A N 0.628 123.418 122.820 -0.049 0.000 2.492 230 A HA 0.237 4.557 4.320 0.001 0.000 0.254 230 A C 1.003 178.544 177.584 -0.071 0.000 1.091 230 A CA -0.010 52.022 52.037 -0.008 0.000 0.768 230 A CB 0.424 19.459 19.000 0.057 0.000 1.028 230 A HN 0.191 nan 8.150 nan 0.000 0.498 231 K N 1.373 121.763 120.400 -0.017 0.000 2.400 231 K HA 0.013 4.333 4.320 0.001 0.000 0.194 231 K C -0.200 176.433 176.600 0.054 0.000 1.033 231 K CA 0.623 56.919 56.287 0.016 0.000 1.021 231 K CB 0.237 32.935 32.500 0.331 0.000 0.808 231 K HN 0.720 nan 8.250 nan 0.000 0.505 232 D N 1.131 121.532 120.400 0.003 0.000 3.010 232 D HA 0.061 4.701 4.640 0.001 0.000 0.347 232 D C -1.179 175.139 176.300 0.030 0.000 1.340 232 D CA -0.386 53.618 54.000 0.007 0.000 0.858 232 D CB 0.293 41.044 40.800 -0.083 0.000 1.111 232 D HN -0.113 nan 8.370 nan 0.000 0.482 233 V N -1.193 118.738 119.914 0.028 0.000 2.588 233 V HA 0.695 4.816 4.120 0.001 0.000 0.304 233 V C -0.849 175.295 176.094 0.084 0.000 1.042 233 V CA -0.915 61.411 62.300 0.042 0.000 0.877 233 V CB 1.410 33.222 31.823 -0.019 0.000 0.996 233 V HN -0.015 nan 8.190 nan 0.000 0.425 234 F N 4.441 124.364 119.950 -0.045 0.000 2.497 234 F HA 0.834 5.361 4.527 0.000 0.000 0.331 234 F C -0.280 175.479 175.800 -0.068 0.000 1.060 234 F CA -1.296 56.670 58.000 -0.057 0.000 0.989 234 F CB 2.141 41.148 39.000 0.012 0.000 1.245 234 F HN 0.472 nan 8.300 nan 0.000 0.486 235 L N 5.732 126.646 121.223 -0.515 0.000 2.581 235 L HA 0.356 4.697 4.340 0.001 0.000 0.241 235 L C -1.765 175.068 176.870 -0.062 0.000 1.265 235 L CA -1.588 53.117 54.840 -0.223 0.000 0.954 235 L CB 0.658 42.569 42.059 -0.247 0.000 1.269 235 L HN 0.338 nan 8.230 nan 0.000 0.475 236 P HA -0.091 nan 4.420 nan 0.000 0.230 236 P C 0.204 177.591 177.300 0.144 0.000 1.158 236 P CA 1.029 64.221 63.100 0.154 0.000 0.769 236 P CB 0.605 32.398 31.700 0.154 0.000 0.807 237 D N -0.434 120.090 120.400 0.208 0.000 2.367 237 D HA 0.010 4.650 4.640 0.001 0.000 0.207 237 D C 0.414 176.864 176.300 0.250 0.000 1.034 237 D CA 0.143 54.279 54.000 0.226 0.000 0.861 237 D CB -0.182 40.782 40.800 0.274 0.000 0.943 237 D HN 0.225 nan 8.370 nan 0.000 0.515 238 D N -0.315 120.299 120.400 0.357 0.000 2.449 238 D HA -0.160 4.480 4.640 0.001 0.000 0.236 238 D C 1.129 177.561 176.300 0.219 0.000 1.149 238 D CA 0.036 54.255 54.000 0.366 0.000 0.878 238 D CB 0.812 41.924 40.800 0.520 0.000 1.198 238 D HN -0.111 nan 8.370 nan 0.000 0.446 239 Y N 3.624 123.926 120.300 0.003 0.000 2.070 239 Y HA -0.158 4.393 4.550 0.001 0.000 0.279 239 Y C 1.778 177.714 175.900 0.061 0.000 1.134 239 Y CA 1.523 59.609 58.100 -0.024 0.000 1.113 239 Y CB -0.749 37.635 38.460 -0.126 0.000 0.981 239 Y HN 0.535 nan 8.280 nan 0.000 0.487 240 L N 0.274 121.467 121.223 -0.051 0.000 2.079 240 L HA -0.220 4.121 4.340 0.001 0.000 0.210 240 L C 2.124 179.047 176.870 0.089 0.000 1.081 240 L CA 1.589 56.366 54.840 -0.105 0.000 0.752 240 L CB -1.012 40.998 42.059 -0.081 0.000 0.896 240 L HN 0.348 nan 8.230 nan 0.000 0.433 241 I N -0.401 120.330 120.570 0.268 0.000 2.361 241 I HA -0.273 3.898 4.170 0.001 0.000 0.251 241 I C 2.384 178.701 176.117 0.335 0.000 1.133 241 I CA 1.262 62.763 61.300 0.335 0.000 1.413 241 I CB -1.136 37.004 38.000 0.233 0.000 1.073 241 I HN 0.375 nan 8.210 nan 0.000 0.424 242 K N 0.233 120.728 120.400 0.159 0.000 2.148 242 K HA -0.205 4.115 4.320 0.001 0.000 0.204 242 K C 2.025 178.685 176.600 0.100 0.000 1.050 242 K CA 0.959 57.326 56.287 0.132 0.000 0.942 242 K CB -0.127 32.403 32.500 0.049 0.000 0.724 242 K HN 0.371 nan 8.250 nan 0.000 0.446 243 Q N 0.599 120.389 119.800 -0.018 0.000 2.230 243 Q HA -0.074 4.266 4.340 0.001 0.000 0.202 243 Q C 1.713 177.754 176.000 0.068 0.000 0.963 243 Q CA 0.880 56.657 55.803 -0.045 0.000 0.866 243 Q CB 0.342 28.967 28.738 -0.189 0.000 0.931 243 Q HN 0.085 nan 8.270 nan 0.000 0.452 244 R N -0.744 119.863 120.500 0.177 0.000 2.240 244 R HA 0.033 4.373 4.340 0.001 0.000 0.203 244 R C -0.080 176.258 176.300 0.064 0.000 1.011 244 R CA 0.461 56.676 56.100 0.193 0.000 1.007 244 R CB 0.386 30.841 30.300 0.258 0.000 0.911 244 R HN 0.162 nan 8.270 nan 0.000 0.468 245 F N 1.233 121.298 119.950 0.191 0.000 2.530 245 F HA 0.350 4.878 4.527 0.001 0.000 0.318 245 F C -2.143 173.695 175.800 0.063 0.000 1.356 245 F CA -2.851 55.229 58.000 0.134 0.000 1.135 245 F CB 0.808 39.890 39.000 0.135 0.000 1.315 245 F HN -0.282 nan 8.300 nan 0.000 0.549 246 P HA -0.020 nan 4.420 nan 0.000 0.257 246 P C 0.902 178.253 177.300 0.084 0.000 1.153 246 P CA 1.288 64.435 63.100 0.078 0.000 0.762 246 P CB 0.295 32.010 31.700 0.024 0.000 0.743 247 G N 2.725 111.571 108.800 0.077 0.000 2.249 247 G HA2 -0.291 3.669 3.960 0.001 0.000 0.273 247 G HA3 -0.291 3.669 3.960 0.001 0.000 0.273 247 G C -0.030 174.920 174.900 0.083 0.000 1.036 247 G CA -0.158 44.983 45.100 0.068 0.000 0.824 247 G HN 0.471 nan 8.290 nan 0.000 0.504 248 M N 1.309 120.976 119.600 0.113 0.000 2.311 248 M HA 0.366 4.846 4.480 0.001 0.000 0.325 248 M C 0.894 177.245 176.300 0.085 0.000 1.061 248 M CA -0.446 54.922 55.300 0.112 0.000 0.957 248 M CB 1.873 34.574 32.600 0.168 0.000 1.646 248 M HN 0.352 nan 8.290 nan 0.000 0.434 249 T N -0.034 114.559 114.554 0.064 0.000 2.898 249 T HA 0.223 4.574 4.350 0.001 0.000 0.301 249 T C -2.130 172.595 174.700 0.042 0.000 1.049 249 T CA -1.314 60.817 62.100 0.053 0.000 1.095 249 T CB 0.557 69.452 68.868 0.044 0.000 0.976 249 T HN 0.369 nan 8.240 nan 0.000 0.539 250 P HA -0.174 nan 4.420 nan 0.000 0.217 250 P C 1.654 178.971 177.300 0.027 0.000 1.158 250 P CA 1.916 65.042 63.100 0.043 0.000 0.887 250 P CB -0.278 31.459 31.700 0.062 0.000 0.792 251 A N -0.920 121.918 122.820 0.029 0.000 2.015 251 A HA -0.234 4.086 4.320 0.001 0.000 0.219 251 A C 2.188 179.778 177.584 0.010 0.000 1.163 251 A CA 1.392 53.441 52.037 0.020 0.000 0.646 251 A CB -1.022 17.992 19.000 0.022 0.000 0.806 251 A HN 0.234 nan 8.150 nan 0.000 0.448 252 Q N -0.353 119.458 119.800 0.018 0.000 2.016 252 Q HA -0.082 4.258 4.340 0.001 0.000 0.200 252 Q C 2.057 178.063 176.000 0.009 0.000 0.978 252 Q CA 1.506 57.329 55.803 0.033 0.000 0.833 252 Q CB -0.336 28.436 28.738 0.058 0.000 0.895 252 Q HN 0.719 nan 8.270 nan 0.000 0.427 253 I N 0.580 121.107 120.570 -0.072 0.000 2.208 253 I HA -0.293 3.877 4.170 0.001 0.000 0.245 253 I C 2.558 178.540 176.117 -0.226 0.000 1.097 253 I CA 0.977 62.093 61.300 -0.306 0.000 1.363 253 I CB -0.288 37.460 38.000 -0.419 0.000 1.051 253 I HN 0.122 nan 8.210 nan 0.000 0.413 254 R N 1.280 121.726 120.500 -0.089 0.000 2.083 254 R HA -0.153 4.187 4.340 0.001 0.000 0.237 254 R C 2.369 178.616 176.300 -0.088 0.000 1.137 254 R CA 1.578 57.646 56.100 -0.054 0.000 0.951 254 R CB -0.654 29.652 30.300 0.010 0.000 0.851 254 R HN 0.204 nan 8.270 nan 0.000 0.434 255 R N -0.982 119.485 120.500 -0.055 0.000 2.075 255 R HA -0.176 4.164 4.340 0.001 0.000 0.232 255 R C 2.030 178.268 176.300 -0.102 0.000 1.126 255 R CA 1.668 57.730 56.100 -0.065 0.000 0.963 255 R CB -0.560 29.720 30.300 -0.033 0.000 0.858 255 R HN 0.330 nan 8.270 nan 0.000 0.435 256 Y N 0.856 121.037 120.300 -0.198 0.000 2.145 256 Y HA -0.178 4.372 4.550 0.001 0.000 0.286 256 Y C 2.123 177.738 175.900 -0.476 0.000 1.145 256 Y CA 1.660 59.620 58.100 -0.233 0.000 1.148 256 Y CB -0.544 37.883 38.460 -0.055 0.000 0.981 256 Y HN 0.160 nan 8.280 nan 0.000 0.507 257 A N 0.257 122.921 122.820 -0.261 0.000 2.076 257 A HA -0.210 4.110 4.320 0.001 0.000 0.220 257 A C 1.981 179.352 177.584 -0.356 0.000 1.160 257 A CA 1.694 53.426 52.037 -0.509 0.000 0.653 257 A CB -0.735 17.664 19.000 -1.001 0.000 0.801 257 A HN 0.688 nan 8.150 nan 0.000 0.455 258 E N -0.111 119.915 120.200 -0.290 0.000 2.209 258 E HA -0.257 4.093 4.350 0.001 0.000 0.196 258 E C 2.051 178.509 176.600 -0.236 0.000 0.993 258 E CA 1.281 57.561 56.400 -0.200 0.000 0.819 258 E CB -0.282 29.318 29.700 -0.167 0.000 0.745 258 E HN 0.865 nan 8.360 nan 0.000 0.477 259 R N 0.410 120.645 120.500 -0.441 0.000 2.293 259 R HA -0.109 4.232 4.340 0.001 0.000 0.219 259 R C 1.046 177.185 176.300 -0.268 0.000 1.091 259 R CA 0.856 56.693 56.100 -0.439 0.000 1.004 259 R CB -0.131 29.766 30.300 -0.672 0.000 0.865 259 R HN 0.223 nan 8.270 nan 0.000 0.469 260 W N 2.157 123.436 121.300 -0.035 0.000 3.278 260 W HA 0.279 4.939 4.660 0.000 0.000 0.308 260 W C 0.346 176.878 176.519 0.021 0.000 1.253 260 W CA -1.051 56.312 57.345 0.030 0.000 1.759 260 W CB -0.167 29.329 29.460 0.060 0.000 1.093 260 W HN 0.033 nan 8.180 nan 0.000 0.648 261 K N 3.168 123.635 120.400 0.112 0.000 2.469 261 K HA -0.060 4.260 4.320 0.001 0.000 0.274 261 K C -1.401 175.124 176.600 -0.124 0.000 0.983 261 K CA -0.310 55.959 56.287 -0.030 0.000 0.974 261 K CB 1.098 33.553 32.500 -0.074 0.000 0.913 261 K HN -0.201 nan 8.250 nan 0.000 0.493 262 P HA 0.109 nan 4.420 nan 0.000 0.257 262 P C -1.068 175.773 177.300 -0.765 0.000 1.737 262 P CA -0.155 62.581 63.100 -0.606 0.000 1.130 262 P CB -0.237 31.012 31.700 -0.752 0.000 1.572 263 W N -0.267 121.122 121.300 0.148 0.000 2.357 263 W HA 0.432 5.093 4.660 0.001 0.000 0.386 263 W C 1.714 178.352 176.519 0.199 0.000 0.889 263 W CA -0.632 56.838 57.345 0.209 0.000 2.425 263 W CB 0.236 29.820 29.460 0.207 0.000 1.244 263 W HN -0.127 nan 8.180 nan 0.000 0.646 264 R N 0.217 120.893 120.500 0.294 0.000 2.133 264 R HA -0.181 4.159 4.340 0.001 0.000 0.247 264 R C 2.085 178.534 176.300 0.247 0.000 1.151 264 R CA 2.053 58.344 56.100 0.318 0.000 0.971 264 R CB -0.350 30.115 30.300 0.276 0.000 0.866 264 R HN 0.077 nan 8.270 nan 0.000 0.447 265 S N -0.284 115.472 115.700 0.092 0.000 2.370 265 S HA -0.172 4.298 4.470 0.001 0.000 0.226 265 S C 1.598 176.073 174.600 -0.209 0.000 1.033 265 S CA 1.348 59.471 58.200 -0.128 0.000 1.011 265 S CB -0.312 62.732 63.200 -0.260 0.000 0.852 265 S HN 0.332 nan 8.310 nan 0.000 0.457 266 Y N 1.534 121.817 120.300 -0.028 0.000 2.200 266 Y HA -0.030 4.520 4.550 0.001 0.000 0.290 266 Y C 2.631 178.439 175.900 -0.154 0.000 1.137 266 Y CA 0.543 58.560 58.100 -0.137 0.000 1.163 266 Y CB -0.877 37.534 38.460 -0.082 0.000 0.988 266 Y HN 0.262 nan 8.280 nan 0.000 0.518 267 A N -0.168 122.673 122.820 0.035 0.000 1.933 267 A HA -0.176 4.145 4.320 0.001 0.000 0.218 267 A C 2.185 179.623 177.584 -0.243 0.000 1.175 267 A CA 1.596 53.461 52.037 -0.287 0.000 0.628 267 A CB -1.060 17.491 19.000 -0.749 0.000 0.814 267 A HN 0.422 nan 8.150 nan 0.000 0.444 268 L N -0.043 121.112 121.223 -0.113 0.000 2.012 268 L HA -0.147 4.193 4.340 0.001 0.000 0.210 268 L C 2.240 178.829 176.870 -0.468 0.000 1.073 268 L CA 1.877 56.449 54.840 -0.447 0.000 0.748 268 L CB -0.777 40.818 42.059 -0.773 0.000 0.891 268 L HN 0.395 nan 8.230 nan 0.000 0.431 269 L N -1.095 119.926 121.223 -0.337 0.000 2.042 269 L HA -0.278 4.062 4.340 0.001 0.000 0.210 269 L C 2.529 179.387 176.870 -0.020 0.000 1.076 269 L CA 1.675 56.447 54.840 -0.112 0.000 0.749 269 L CB -0.731 41.166 42.059 -0.271 0.000 0.893 269 L HN 0.430 nan 8.230 nan 0.000 0.432 270 H N -1.010 117.978 119.070 -0.137 0.000 2.326 270 H HA -0.152 4.404 4.556 0.001 0.000 0.301 270 H C 2.207 177.462 175.328 -0.120 0.000 1.081 270 H CA 1.556 57.514 56.048 -0.151 0.000 1.334 270 H CB 0.126 29.724 29.762 -0.273 0.000 1.385 270 H HN 0.113 nan 8.280 nan 0.000 0.504 271 I N -0.445 120.021 120.570 -0.173 0.000 2.163 271 I HA -0.309 3.862 4.170 0.001 0.000 0.243 271 I C 1.815 177.971 176.117 0.063 0.000 1.085 271 I CA 1.034 62.143 61.300 -0.318 0.000 1.347 271 I CB -0.412 37.300 38.000 -0.479 0.000 1.044 271 I HN 0.397 nan 8.210 nan 0.000 0.408 272 W N 0.190 121.471 121.300 -0.031 0.000 2.318 272 W HA -0.232 4.428 4.660 0.000 0.000 0.313 272 W C 1.842 178.286 176.519 -0.125 0.000 1.221 272 W CA 1.273 58.603 57.345 -0.024 0.000 1.266 272 W CB -1.176 28.355 29.460 0.118 0.000 1.150 272 W HN 0.176 nan 8.180 nan 0.000 0.496 273 Y N -0.696 119.798 120.300 0.322 0.000 2.718 273 Y HA 0.220 4.771 4.550 0.001 0.000 0.322 273 Y C 0.199 176.206 175.900 0.179 0.000 1.122 273 Y CA 0.334 58.591 58.100 0.262 0.000 1.348 273 Y CB -0.278 38.390 38.460 0.347 0.000 1.174 273 Y HN -0.404 nan 8.280 nan 0.000 0.523 274 T N -0.244 114.439 114.554 0.214 0.000 2.934 274 T HA 0.093 4.444 4.350 0.001 0.000 0.328 274 T C 0.934 175.746 174.700 0.186 0.000 1.068 274 T CA -0.465 61.759 62.100 0.207 0.000 1.018 274 T CB 1.225 70.229 68.868 0.227 0.000 1.009 274 T HN 0.158 nan 8.240 nan 0.000 0.471 275 E N 3.564 123.849 120.200 0.142 0.000 2.086 275 E HA -0.151 4.200 4.350 0.001 0.000 0.205 275 E C 1.919 178.581 176.600 0.103 0.000 1.027 275 E CA 2.181 58.640 56.400 0.099 0.000 0.830 275 E CB -0.267 29.482 29.700 0.081 0.000 0.751 275 E HN 0.752 nan 8.360 nan 0.000 0.456 276 G N -1.445 107.424 108.800 0.115 0.000 3.502 276 G HA2 0.040 4.001 3.960 0.001 0.000 0.267 276 G HA3 0.040 4.001 3.960 0.001 0.000 0.267 276 G C -0.495 174.461 174.900 0.093 0.000 1.090 276 G CA -0.470 44.678 45.100 0.081 0.000 0.795 276 G HN 0.216 nan 8.290 nan 0.000 0.535 277 W N 2.441 123.736 121.300 -0.008 0.000 2.187 277 W HA 0.385 5.046 4.660 0.000 0.000 0.348 277 W C 0.483 176.953 176.519 -0.081 0.000 1.282 277 W CA 0.404 57.734 57.345 -0.025 0.000 1.271 277 W CB 0.569 30.023 29.460 -0.009 0.000 1.170 277 W HN 0.333 nan 8.180 nan 0.000 0.583 278 Q N 5.496 124.587 119.800 -1.182 0.000 2.438 278 Q HA 0.350 4.691 4.340 0.001 0.000 0.272 278 Q C -2.747 172.238 176.000 -1.691 0.000 0.994 278 Q CA -2.110 53.031 55.803 -1.104 0.000 0.887 278 Q CB 1.802 30.242 28.738 -0.496 0.000 1.432 278 Q HN 0.222 nan 8.270 nan 0.000 0.392 279 P HA -0.097 nan 4.420 nan 0.000 0.269 279 P C -0.611 176.474 177.300 -0.359 0.000 1.205 279 P CA 0.188 62.826 63.100 -0.769 0.000 0.780 279 P CB 0.443 31.870 31.700 -0.455 0.000 0.858 280 D N 1.502 121.894 120.400 -0.013 0.000 2.488 280 D HA -0.032 4.609 4.640 0.001 0.000 0.238 280 D C 0.732 177.017 176.300 -0.025 0.000 1.138 280 D CA 0.599 54.596 54.000 -0.004 0.000 0.873 280 D CB 0.299 41.148 40.800 0.081 0.000 1.183 280 D HN 0.323 nan 8.370 nan 0.000 0.458 281 E N 0.908 121.076 120.200 -0.053 0.000 1.842 281 E HA 0.294 4.644 4.350 0.001 0.000 0.278 281 E C -0.293 176.297 176.600 -0.016 0.000 1.171 281 E CA -0.107 56.269 56.400 -0.042 0.000 1.127 281 E CB 0.268 29.937 29.700 -0.051 0.000 1.100 281 E HN 0.387 nan 8.360 nan 0.000 0.456 282 A N 0.000 122.821 122.820 0.001 0.000 2.254 282 A HA 0.000 4.320 4.320 0.001 0.000 0.244 282 A CA 0.000 52.038 52.037 0.002 0.000 0.836 282 A CB 0.000 19.003 19.000 0.005 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486