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 1ds4_1_A DATA FIRST_RESID 3 DATA SEQUENCE TLVHVASVEK GRSYEDFQKV YNAIALKLRE DDEYDNYIGY GPVLVRLAWH DATA SEQUENCE ISGTWDKHDN TGGSYGGTYR FKKEFNDPSN AGLQNGFKFL EPIHKEFPWI DATA SEQUENCE SSGDLFSLGG VTAVQEMQGP KIPWRCGRVD TPEDTTPDNG RLPDADKDAG DATA SEQUENCE YVRTFFQRLN MNDREVVALM GAGALGKTHL KNSGYEGPWG AANNVFTNEF DATA SEQUENCE YLNLLNEDWK LEKNDANNEQ WDSKSGYMML PTDYSLIQDP KYLSIVKEYA DATA SEQUENCE NDQDKFFKDF SKAFEKLLEN GITFPKDAPS PFIFKTLEEQ GL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.656 174.700 -0.073 0.000 1.109 3 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 3 T CB 0.000 68.847 68.868 -0.034 0.000 0.612 4 L N 2.601 123.756 121.223 -0.113 0.000 2.629 4 L HA -0.120 4.020 4.340 -0.335 0.000 0.595 4 L C -0.792 175.883 176.870 -0.325 0.000 1.000 4 L CA -0.101 54.615 54.840 -0.208 0.000 1.304 4 L CB -0.326 41.629 42.059 -0.174 0.000 1.841 4 L HN 0.474 nan 8.230 nan 0.000 0.901 5 V N 4.125 123.812 119.914 -0.378 0.000 2.513 5 V HA 0.489 4.408 4.120 -0.335 0.000 0.299 5 V C -0.161 175.609 176.094 -0.540 0.000 1.035 5 V CA -0.437 61.645 62.300 -0.364 0.000 0.889 5 V CB 2.042 33.749 31.823 -0.193 0.000 0.988 5 V HN 0.616 nan 8.190 nan 0.000 0.440 6 H N 2.021 120.871 119.070 -0.367 0.000 2.991 6 H HA 0.502 4.857 4.556 -0.335 0.000 0.304 6 H C -0.762 174.195 175.328 -0.618 0.000 1.040 6 H CA -0.663 54.937 56.048 -0.746 0.000 1.410 6 H CB 1.717 30.613 29.762 -1.444 0.000 1.529 6 H HN 0.470 nan 8.280 nan 0.000 0.509 7 V N 2.472 122.272 119.914 -0.189 0.000 2.461 7 V HA 0.340 4.259 4.120 -0.335 0.000 0.275 7 V C 0.709 176.832 176.094 0.047 0.000 1.047 7 V CA -0.717 61.525 62.300 -0.096 0.000 0.955 7 V CB 1.002 32.807 31.823 -0.031 0.000 0.988 7 V HN 0.866 nan 8.190 nan 0.000 0.471 8 A N 4.053 126.817 122.820 -0.093 0.000 2.488 8 A HA 0.482 4.601 4.320 -0.335 0.000 0.249 8 A C 0.487 178.098 177.584 0.045 0.000 1.083 8 A CA 0.121 52.144 52.037 -0.024 0.000 0.768 8 A CB 0.387 19.204 19.000 -0.305 0.000 1.017 8 A HN 0.848 nan 8.150 nan 0.000 0.496 9 S N 2.736 118.480 115.700 0.073 0.000 2.669 9 S HA 0.432 4.701 4.470 -0.335 0.000 0.315 9 S C -0.350 174.310 174.600 0.101 0.000 1.106 9 S CA -0.616 57.633 58.200 0.082 0.000 1.107 9 S CB 0.258 63.511 63.200 0.087 0.000 0.990 9 S HN 0.731 nan 8.310 nan 0.000 0.471 10 V N 5.050 125.037 119.914 0.122 0.000 2.644 10 V HA 0.002 3.921 4.120 -0.335 0.000 0.305 10 V C 0.608 176.830 176.094 0.213 0.000 1.053 10 V CA 0.133 62.548 62.300 0.190 0.000 1.186 10 V CB -0.302 31.637 31.823 0.193 0.000 0.895 10 V HN 0.822 nan 8.190 nan 0.000 0.490 11 E N 3.560 123.950 120.200 0.316 0.000 2.608 11 E HA -0.028 4.121 4.350 -0.335 0.000 0.259 11 E C 0.354 177.051 176.600 0.161 0.000 0.951 11 E CA 0.314 56.887 56.400 0.289 0.000 0.945 11 E CB 0.150 30.143 29.700 0.489 0.000 0.916 11 E HN 0.505 nan 8.360 nan 0.000 0.477 12 K N 2.018 122.477 120.400 0.099 0.000 2.466 12 K HA -0.007 4.112 4.320 -0.335 0.000 0.278 12 K C 0.927 177.515 176.600 -0.021 0.000 1.048 12 K CA 0.996 57.310 56.287 0.044 0.000 1.088 12 K CB -0.146 32.373 32.500 0.032 0.000 0.884 12 K HN 0.757 nan 8.250 nan 0.000 0.478 13 G N 3.480 112.278 108.800 -0.003 0.000 2.189 13 G HA2 -0.260 3.500 3.960 -0.335 0.000 0.267 13 G HA3 -0.260 3.500 3.960 -0.335 0.000 0.267 13 G C -0.005 174.854 174.900 -0.068 0.000 0.975 13 G CA 0.051 45.130 45.100 -0.034 0.000 0.644 13 G HN 0.572 nan 8.290 nan 0.000 0.537 14 R N 0.669 121.132 120.500 -0.061 0.000 2.531 14 R HA 0.690 4.829 4.340 -0.335 0.000 0.273 14 R C 0.700 177.088 176.300 0.147 0.000 1.070 14 R CA 0.590 56.621 56.100 -0.116 0.000 1.112 14 R CB 1.256 31.399 30.300 -0.261 0.000 1.049 14 R HN 0.781 nan 8.270 nan 0.000 0.508 15 S N -0.142 115.632 115.700 0.123 0.000 2.840 15 S HA 0.159 4.428 4.470 -0.335 0.000 0.307 15 S C 0.756 175.460 174.600 0.173 0.000 1.180 15 S CA -0.784 57.579 58.200 0.272 0.000 0.846 15 S CB 0.415 63.720 63.200 0.175 0.000 1.233 15 S HN 0.641 nan 8.310 nan 0.000 0.548 16 Y N 2.114 122.310 120.300 -0.173 0.000 2.069 16 Y HA -0.239 4.340 4.550 0.049 0.000 0.278 16 Y C 2.076 177.885 175.900 -0.152 0.000 1.175 16 Y CA 2.856 60.603 58.100 -0.588 0.000 1.134 16 Y CB -0.863 37.371 38.460 -0.377 0.000 0.965 16 Y HN 0.824 nan 8.280 nan 0.000 0.498 17 E N 0.289 120.466 120.200 -0.039 0.000 2.160 17 E HA -0.219 3.930 4.350 -0.335 0.000 0.195 17 E C 1.829 178.326 176.600 -0.171 0.000 0.991 17 E CA 1.604 57.943 56.400 -0.102 0.000 0.810 17 E CB -0.415 29.297 29.700 0.021 0.000 0.742 17 E HN 0.601 nan 8.360 nan 0.000 0.466 18 D N -0.154 120.130 120.400 -0.193 0.000 2.117 18 D HA -0.127 4.312 4.640 -0.335 0.000 0.197 18 D C 1.676 177.805 176.300 -0.286 0.000 0.987 18 D CA 1.014 54.844 54.000 -0.283 0.000 0.829 18 D CB -0.177 40.262 40.800 -0.602 0.000 0.961 18 D HN 0.225 nan 8.370 nan 0.000 0.460 19 F N 0.821 120.724 119.950 -0.078 0.000 2.293 19 F HA -0.060 4.248 4.527 -0.364 0.000 0.297 19 F C 2.638 178.084 175.800 -0.589 0.000 1.089 19 F CA 0.402 58.288 58.000 -0.190 0.000 1.377 19 F CB -0.418 38.655 39.000 0.123 0.000 1.051 19 F HN -0.156 nan 8.300 nan 0.000 0.511 20 Q N 1.126 120.694 119.800 -0.387 0.000 2.170 20 Q HA -0.183 3.956 4.340 -0.335 0.000 0.203 20 Q C 1.881 177.691 176.000 -0.316 0.000 0.976 20 Q CA 1.715 57.243 55.803 -0.459 0.000 0.858 20 Q CB -0.204 28.282 28.738 -0.421 0.000 0.907 20 Q HN 0.282 nan 8.270 nan 0.000 0.433 21 K N -1.073 119.161 120.400 -0.276 0.000 2.097 21 K HA -0.075 4.044 4.320 -0.335 0.000 0.205 21 K C 1.922 178.244 176.600 -0.464 0.000 1.050 21 K CA 1.343 57.498 56.287 -0.220 0.000 0.938 21 K CB 0.025 32.487 32.500 -0.064 0.000 0.718 21 K HN 0.078 nan 8.250 nan 0.000 0.442 22 V N 0.586 120.048 119.914 -0.754 0.000 2.358 22 V HA -0.259 3.660 4.120 -0.335 0.000 0.246 22 V C 1.966 177.727 176.094 -0.556 0.000 1.047 22 V CA 1.564 63.285 62.300 -0.965 0.000 1.035 22 V CB -0.613 30.650 31.823 -0.933 0.000 0.658 22 V HN 0.265 nan 8.190 nan 0.000 0.452 23 Y N 2.397 122.296 120.300 -0.669 0.000 2.014 23 Y HA -0.350 4.010 4.550 -0.317 0.000 0.272 23 Y C 2.563 178.263 175.900 -0.333 0.000 1.164 23 Y CA 2.433 60.186 58.100 -0.578 0.000 1.114 23 Y CB -0.547 37.438 38.460 -0.791 0.000 0.961 23 Y HN 0.293 nan 8.280 nan 0.000 0.489 24 N N 0.339 119.027 118.700 -0.020 0.000 2.104 24 N HA -0.209 4.331 4.740 -0.335 0.000 0.190 24 N C 1.934 177.400 175.510 -0.074 0.000 1.024 24 N CA 1.632 54.686 53.050 0.007 0.000 0.853 24 N CB -0.932 37.571 38.487 0.026 0.000 1.008 24 N HN 0.570 nan 8.380 nan 0.000 0.424 25 A N 0.865 123.626 122.820 -0.100 0.000 1.930 25 A HA -0.036 4.083 4.320 -0.335 0.000 0.217 25 A C 2.323 179.835 177.584 -0.119 0.000 1.175 25 A CA 0.822 52.828 52.037 -0.053 0.000 0.627 25 A CB -0.593 18.461 19.000 0.090 0.000 0.815 25 A HN 0.221 nan 8.150 nan 0.000 0.443 26 I N -0.214 120.248 120.570 -0.179 0.000 2.179 26 I HA -0.284 3.686 4.170 -0.335 0.000 0.242 26 I C 2.994 179.068 176.117 -0.072 0.000 1.088 26 I CA 1.137 62.367 61.300 -0.115 0.000 1.357 26 I CB -0.404 37.477 38.000 -0.198 0.000 1.051 26 I HN 0.346 nan 8.210 nan 0.000 0.409 27 A N 0.626 123.312 122.820 -0.225 0.000 1.908 27 A HA -0.184 3.935 4.320 -0.335 0.000 0.218 27 A C 2.176 179.738 177.584 -0.035 0.000 1.181 27 A CA 1.482 53.417 52.037 -0.169 0.000 0.627 27 A CB -0.681 18.189 19.000 -0.218 0.000 0.818 27 A HN 0.305 nan 8.150 nan 0.000 0.445 28 L N -0.301 120.902 121.223 -0.033 0.000 2.093 28 L HA -0.068 4.071 4.340 -0.335 0.000 0.208 28 L C 2.306 179.174 176.870 -0.003 0.000 1.085 28 L CA 2.165 57.001 54.840 -0.008 0.000 0.755 28 L CB -0.848 41.202 42.059 -0.015 0.000 0.904 28 L HN 0.515 nan 8.230 nan 0.000 0.435 29 K N -0.780 119.602 120.400 -0.031 0.000 2.155 29 K HA -0.095 4.025 4.320 -0.335 0.000 0.203 29 K C 2.146 178.849 176.600 0.172 0.000 1.052 29 K CA 0.706 56.949 56.287 -0.074 0.000 0.948 29 K CB 0.044 32.276 32.500 -0.447 0.000 0.728 29 K HN 0.218 nan 8.250 nan 0.000 0.448 30 L N 0.365 121.763 121.223 0.292 0.000 2.017 30 L HA -0.191 3.949 4.340 -0.335 0.000 0.208 30 L C 2.704 179.674 176.870 0.167 0.000 1.073 30 L CA 1.354 56.344 54.840 0.251 0.000 0.745 30 L CB -0.347 41.770 42.059 0.097 0.000 0.894 30 L HN 0.187 nan 8.230 nan 0.000 0.432 31 R N 0.272 120.836 120.500 0.107 0.000 2.083 31 R HA -0.252 3.888 4.340 -0.335 0.000 0.237 31 R C 2.258 178.616 176.300 0.096 0.000 1.137 31 R CA 2.008 58.162 56.100 0.089 0.000 0.951 31 R CB -0.106 30.232 30.300 0.062 0.000 0.851 31 R HN 0.340 nan 8.270 nan 0.000 0.434 32 E N 0.049 120.299 120.200 0.083 0.000 2.107 32 E HA -0.111 4.038 4.350 -0.335 0.000 0.191 32 E C -0.094 176.561 176.600 0.092 0.000 0.982 32 E CA 1.271 57.711 56.400 0.066 0.000 0.809 32 E CB 0.197 29.911 29.700 0.023 0.000 0.756 32 E HN 0.225 nan 8.360 nan 0.000 0.459 33 D N 1.630 122.121 120.400 0.152 0.000 3.110 33 D HA -0.014 4.425 4.640 -0.335 0.000 0.254 33 D C -0.060 176.376 176.300 0.227 0.000 1.283 33 D CA 0.143 54.272 54.000 0.215 0.000 0.944 33 D CB 0.376 41.373 40.800 0.329 0.000 1.066 33 D HN 0.387 nan 8.370 nan 0.000 0.496 34 D N 0.350 120.813 120.400 0.106 0.000 2.312 34 D HA -0.185 4.254 4.640 -0.335 0.000 0.211 34 D C 1.329 177.519 176.300 -0.182 0.000 0.964 34 D CA 0.617 54.648 54.000 0.053 0.000 0.877 34 D CB 0.211 41.074 40.800 0.104 0.000 0.924 34 D HN 0.330 nan 8.370 nan 0.000 0.515 35 E N 0.462 120.446 120.200 -0.361 0.000 2.299 35 E HA -0.150 3.999 4.350 -0.335 0.000 0.193 35 E C 0.510 176.821 176.600 -0.481 0.000 0.998 35 E CA -0.390 55.453 56.400 -0.928 0.000 0.851 35 E CB -1.242 28.076 29.700 -0.637 0.000 0.795 35 E HN 0.395 nan 8.360 nan 0.000 0.492 36 Y N 3.409 123.514 120.300 -0.324 0.000 2.810 36 Y HA -0.030 4.320 4.550 -0.334 0.000 0.332 36 Y C 0.196 175.935 175.900 -0.268 0.000 1.243 36 Y CA 1.068 58.963 58.100 -0.342 0.000 1.537 36 Y CB 0.150 38.169 38.460 -0.735 0.000 1.265 36 Y HN 0.017 nan 8.280 nan 0.000 0.572 37 D N 4.433 124.280 120.400 -0.922 0.000 2.718 37 D HA -0.294 4.145 4.640 -0.335 0.000 0.242 37 D C -0.407 175.754 176.300 -0.231 0.000 1.123 37 D CA 1.464 55.068 54.000 -0.661 0.000 0.690 37 D CB -1.650 38.696 40.800 -0.756 0.000 1.059 37 D HN 0.926 nan 8.370 nan 0.000 0.429 38 N N -0.303 118.322 118.700 -0.124 0.000 2.714 38 N HA -0.292 4.247 4.740 -0.335 0.000 0.253 38 N C -0.129 175.515 175.510 0.223 0.000 1.024 38 N CA 0.927 54.028 53.050 0.086 0.000 0.726 38 N CB -1.479 37.044 38.487 0.060 0.000 0.908 38 N HN 0.558 nan 8.380 nan 0.000 0.542 39 Y N -3.717 116.565 120.300 -0.030 0.000 4.409 39 Y HA -0.324 4.025 4.550 -0.335 0.000 0.228 39 Y C 1.326 177.238 175.900 0.020 0.000 1.108 39 Y CA 0.728 58.836 58.100 0.013 0.000 1.955 39 Y CB -1.833 36.640 38.460 0.021 0.000 1.615 39 Y HN 0.484 nan 8.280 nan 0.000 0.665 40 I N -0.352 120.262 120.570 0.073 0.000 2.500 40 I HA 0.060 4.029 4.170 -0.335 0.000 0.252 40 I C 1.747 177.916 176.117 0.086 0.000 1.142 40 I CA 1.223 62.568 61.300 0.075 0.000 1.451 40 I CB -0.339 37.689 38.000 0.046 0.000 1.093 40 I HN 0.536 nan 8.210 nan 0.000 0.430 41 G N -0.196 108.649 108.800 0.076 0.000 2.757 41 G HA2 -0.294 3.465 3.960 -0.335 0.000 0.638 41 G HA3 -0.294 3.465 3.960 -0.335 0.000 0.638 41 G C -0.303 174.670 174.900 0.121 0.000 1.344 41 G CA -0.332 44.839 45.100 0.118 0.000 0.855 41 G HN 0.140 nan 8.290 nan 0.000 0.537 42 Y N 1.624 121.912 120.300 -0.020 0.000 2.466 42 Y HA 0.292 4.642 4.550 -0.334 0.000 0.272 42 Y C 2.635 178.366 175.900 -0.283 0.000 1.169 42 Y CA 1.226 59.158 58.100 -0.280 0.000 1.285 42 Y CB 0.241 38.246 38.460 -0.759 0.000 1.078 42 Y HN 0.788 nan 8.280 nan 0.000 0.523 43 G N 1.548 110.332 108.800 -0.026 0.000 2.480 43 G HA2 -0.230 3.529 3.960 -0.335 0.000 0.216 43 G HA3 -0.230 3.529 3.960 -0.335 0.000 0.216 43 G C -0.563 174.330 174.900 -0.012 0.000 1.200 43 G CA 0.845 45.918 45.100 -0.045 0.000 0.782 43 G HN 0.260 nan 8.290 nan 0.000 0.554 44 P HA -0.080 nan 4.420 nan 0.000 0.215 44 P C 2.125 179.464 177.300 0.064 0.000 1.157 44 P CA 0.873 64.007 63.100 0.056 0.000 0.868 44 P CB -0.160 31.601 31.700 0.101 0.000 0.788 45 V N -0.698 119.261 119.914 0.074 0.000 2.626 45 V HA -0.175 3.744 4.120 -0.335 0.000 0.252 45 V C 2.043 178.132 176.094 -0.007 0.000 1.067 45 V CA 1.466 63.800 62.300 0.056 0.000 1.081 45 V CB -1.050 30.825 31.823 0.088 0.000 0.686 45 V HN 0.022 nan 8.190 nan 0.000 0.468 46 L N -0.274 120.919 121.223 -0.051 0.000 2.093 46 L HA -0.075 4.064 4.340 -0.335 0.000 0.208 46 L C 2.579 179.474 176.870 0.042 0.000 1.085 46 L CA 1.805 56.606 54.840 -0.066 0.000 0.755 46 L CB -0.534 41.423 42.059 -0.170 0.000 0.904 46 L HN 0.454 nan 8.230 nan 0.000 0.435 47 V N -1.300 118.663 119.914 0.081 0.000 2.951 47 V HA -0.128 3.791 4.120 -0.335 0.000 0.255 47 V C 2.486 178.737 176.094 0.263 0.000 1.088 47 V CA 1.078 63.504 62.300 0.211 0.000 1.109 47 V CB -0.363 31.549 31.823 0.148 0.000 0.724 47 V HN 0.405 nan 8.190 nan 0.000 0.471 48 R N -0.424 120.170 120.500 0.157 0.000 2.075 48 R HA -0.083 4.056 4.340 -0.335 0.000 0.232 48 R C 2.232 178.542 176.300 0.017 0.000 1.126 48 R CA 1.940 58.136 56.100 0.160 0.000 0.963 48 R CB -0.393 29.924 30.300 0.028 0.000 0.858 48 R HN 0.575 nan 8.270 nan 0.000 0.435 49 L N 0.790 121.979 121.223 -0.057 0.000 2.046 49 L HA -0.076 4.063 4.340 -0.335 0.000 0.208 49 L C 2.246 179.076 176.870 -0.068 0.000 1.077 49 L CA 2.219 56.945 54.840 -0.189 0.000 0.747 49 L CB -0.668 41.237 42.059 -0.255 0.000 0.896 49 L HN 0.219 nan 8.230 nan 0.000 0.432 50 A N -0.354 122.529 122.820 0.105 0.000 1.933 50 A HA -0.271 3.848 4.320 -0.335 0.000 0.218 50 A C 2.274 180.025 177.584 0.278 0.000 1.175 50 A CA 1.745 53.897 52.037 0.191 0.000 0.628 50 A CB -1.431 17.724 19.000 0.259 0.000 0.814 50 A HN 0.844 nan 8.150 nan 0.000 0.444 51 W N -0.024 121.412 121.300 0.227 0.000 2.379 51 W HA -0.191 4.267 4.660 -0.337 0.000 0.307 51 W C 1.861 178.565 176.519 0.309 0.000 1.200 51 W CA 1.667 59.190 57.345 0.296 0.000 1.297 51 W CB -0.674 29.008 29.460 0.369 0.000 1.140 51 W HN 0.577 nan 8.180 nan 0.000 0.507 52 H N 1.039 119.872 119.070 -0.395 0.000 2.389 52 H HA -0.176 4.179 4.556 -0.335 0.000 0.299 52 H C 2.285 177.456 175.328 -0.260 0.000 1.081 52 H CA 1.996 57.711 56.048 -0.555 0.000 1.345 52 H CB 0.014 29.553 29.762 -0.373 0.000 1.393 52 H HN 0.289 nan 8.280 nan 0.000 0.520 53 I N -1.257 119.303 120.570 -0.017 0.000 2.546 53 I HA -0.090 3.879 4.170 -0.335 0.000 0.255 53 I C 1.989 178.165 176.117 0.099 0.000 1.163 53 I CA 1.159 62.488 61.300 0.048 0.000 1.457 53 I CB -0.052 37.988 38.000 0.067 0.000 1.092 53 I HN -0.081 nan 8.210 nan 0.000 0.434 54 S N 1.126 116.888 115.700 0.103 0.000 2.439 54 S HA 0.180 4.449 4.470 -0.335 0.000 0.224 54 S C 1.951 176.657 174.600 0.175 0.000 1.029 54 S CA 0.715 58.999 58.200 0.141 0.000 0.946 54 S CB -0.408 62.885 63.200 0.155 0.000 0.797 54 S HN 0.685 nan 8.310 nan 0.000 0.504 55 G N 1.807 110.642 108.800 0.059 0.000 2.848 55 G HA2 -0.062 3.698 3.960 -0.335 0.000 0.208 55 G HA3 -0.062 3.698 3.960 -0.335 0.000 0.208 55 G C 1.278 176.180 174.900 0.003 0.000 1.152 55 G CA 1.123 46.222 45.100 -0.002 0.000 0.789 55 G HN 0.598 nan 8.290 nan 0.000 0.531 56 T N -3.643 110.936 114.554 0.042 0.000 3.113 56 T HA -0.011 4.138 4.350 -0.335 0.000 0.256 56 T C 0.920 175.711 174.700 0.151 0.000 1.131 56 T CA -0.663 61.479 62.100 0.069 0.000 1.074 56 T CB -0.083 68.832 68.868 0.078 0.000 0.944 56 T HN 0.201 nan 8.240 nan 0.000 0.516 57 W N 2.975 124.283 121.300 0.013 0.000 2.209 57 W HA 0.382 4.845 4.660 -0.329 0.000 0.344 57 W C -0.515 175.995 176.519 -0.015 0.000 1.285 57 W CA -0.275 57.083 57.345 0.021 0.000 1.267 57 W CB 0.303 29.786 29.460 0.038 0.000 1.167 57 W HN 0.058 nan 8.180 nan 0.000 0.574 58 D N 4.339 124.319 120.400 -0.700 0.000 2.620 58 D HA 0.085 4.524 4.640 -0.335 0.000 0.252 58 D C 0.931 176.421 176.300 -1.351 0.000 1.207 58 D CA -0.464 53.056 54.000 -0.799 0.000 0.884 58 D CB 1.375 41.982 40.800 -0.321 0.000 1.262 58 D HN 0.557 nan 8.370 nan 0.000 0.552 59 K N 2.660 122.063 120.400 -1.662 0.000 2.281 59 K HA -0.195 3.924 4.320 -0.335 0.000 0.203 59 K C 0.666 176.847 176.600 -0.699 0.000 1.046 59 K CA 1.243 56.696 56.287 -1.390 0.000 0.938 59 K CB -0.203 31.708 32.500 -0.981 0.000 0.737 59 K HN 0.434 nan 8.250 nan 0.000 0.458 60 H N 1.536 120.365 119.070 -0.401 0.000 2.357 60 H HA -0.069 4.286 4.556 -0.334 0.000 0.301 60 H C 0.862 176.086 175.328 -0.173 0.000 1.082 60 H CA 1.734 57.648 56.048 -0.223 0.000 1.342 60 H CB 0.066 29.718 29.762 -0.183 0.000 1.389 60 H HN 0.648 nan 8.280 nan 0.000 0.511 61 D N -1.766 118.583 120.400 -0.086 0.000 2.540 61 D HA 0.022 4.462 4.640 -0.335 0.000 0.229 61 D C -0.116 176.150 176.300 -0.056 0.000 1.250 61 D CA -0.343 53.624 54.000 -0.056 0.000 0.817 61 D CB -0.581 40.199 40.800 -0.033 0.000 1.060 61 D HN 0.092 nan 8.370 nan 0.000 0.508 62 N N 0.880 119.528 118.700 -0.087 0.000 2.716 62 N HA -0.193 4.346 4.740 -0.335 0.000 0.250 62 N C -0.770 174.830 175.510 0.150 0.000 1.033 62 N CA 1.283 54.396 53.050 0.104 0.000 0.727 62 N CB -1.521 37.059 38.487 0.154 0.000 0.950 62 N HN 0.570 nan 8.380 nan 0.000 0.541 63 T N -2.974 111.610 114.554 0.050 0.000 2.902 63 T HA 0.729 4.878 4.350 -0.335 0.000 0.280 63 T C 1.275 176.093 174.700 0.197 0.000 0.992 63 T CA 0.098 62.274 62.100 0.127 0.000 1.015 63 T CB 1.658 70.560 68.868 0.056 0.000 1.044 63 T HN 1.061 nan 8.240 nan 0.000 0.520 64 G N 0.056 108.991 108.800 0.225 0.000 2.598 64 G HA2 0.340 4.099 3.960 -0.335 0.000 0.244 64 G HA3 0.340 4.099 3.960 -0.335 0.000 0.244 64 G C 0.350 175.459 174.900 0.349 0.000 1.302 64 G CA 0.067 45.315 45.100 0.248 0.000 0.903 64 G HN 2.769 nan 8.290 nan 0.000 0.575 65 G N -2.897 106.104 108.800 0.335 0.000 2.707 65 G HA2 0.333 4.093 3.960 -0.335 0.000 0.686 65 G HA3 0.333 4.093 3.960 -0.335 0.000 0.686 65 G C 1.116 176.119 174.900 0.172 0.000 1.315 65 G CA 1.056 46.303 45.100 0.245 0.000 0.832 65 G HN 2.466 nan 8.290 nan 0.000 0.573 66 S N -0.852 114.914 115.700 0.111 0.000 2.453 66 S HA -0.085 4.184 4.470 -0.335 0.000 0.231 66 S C 1.907 176.584 174.600 0.128 0.000 1.005 66 S CA 1.789 60.070 58.200 0.134 0.000 0.949 66 S CB -0.301 62.957 63.200 0.096 0.000 0.774 66 S HN 1.370 nan 8.310 nan 0.000 0.510 67 Y N 2.930 123.196 120.300 -0.056 0.000 2.081 67 Y HA -0.051 4.297 4.550 -0.336 0.000 0.280 67 Y C 2.386 178.225 175.900 -0.101 0.000 1.163 67 Y CA 1.690 59.712 58.100 -0.130 0.000 1.135 67 Y CB -0.945 37.347 38.460 -0.279 0.000 0.970 67 Y HN 0.353 nan 8.280 nan 0.000 0.498 68 G N -1.352 107.490 108.800 0.070 0.000 2.813 68 G HA2 0.168 3.927 3.960 -0.335 0.000 0.209 68 G HA3 0.168 3.927 3.960 -0.335 0.000 0.209 68 G C 1.180 176.137 174.900 0.096 0.000 1.150 68 G CA 0.298 45.428 45.100 0.051 0.000 0.785 68 G HN 0.924 nan 8.290 nan 0.000 0.535 69 G N 0.532 109.415 108.800 0.138 0.000 2.305 69 G HA2 -0.295 3.464 3.960 -0.335 0.000 0.287 69 G HA3 -0.295 3.464 3.960 -0.335 0.000 0.287 69 G C 1.086 176.179 174.900 0.322 0.000 1.036 69 G CA 1.284 46.527 45.100 0.237 0.000 0.887 69 G HN 1.055 nan 8.290 nan 0.000 0.505 70 T N -3.493 111.263 114.554 0.337 0.000 3.113 70 T HA -0.008 4.141 4.350 -0.335 0.000 0.256 70 T C 1.758 176.652 174.700 0.324 0.000 1.131 70 T CA 1.194 63.519 62.100 0.375 0.000 1.074 70 T CB -0.082 69.021 68.868 0.392 0.000 0.944 70 T HN 0.667 nan 8.240 nan 0.000 0.516 71 Y N 3.397 123.824 120.300 0.211 0.000 2.465 71 Y HA -0.159 4.191 4.550 -0.334 0.000 0.289 71 Y C 2.424 178.357 175.900 0.055 0.000 1.150 71 Y CA 1.219 59.381 58.100 0.104 0.000 1.293 71 Y CB -0.287 38.126 38.460 -0.078 0.000 0.977 71 Y HN 0.285 nan 8.280 nan 0.000 0.556 72 R N -0.941 119.560 120.500 0.002 0.000 2.285 72 R HA -0.055 4.084 4.340 -0.335 0.000 0.213 72 R C -0.504 175.461 176.300 -0.558 0.000 1.068 72 R CA 0.308 56.212 56.100 -0.327 0.000 1.004 72 R CB -0.733 29.458 30.300 -0.181 0.000 0.873 72 R HN 0.180 nan 8.270 nan 0.000 0.467 73 F N 1.292 121.182 119.950 -0.101 0.000 2.379 73 F HA 0.288 4.615 4.527 -0.334 0.000 0.332 73 F C 1.379 177.101 175.800 -0.130 0.000 1.096 73 F CA -1.207 56.730 58.000 -0.105 0.000 1.105 73 F CB 1.214 40.202 39.000 -0.019 0.000 1.189 73 F HN -0.310 nan 8.300 nan 0.000 0.515 74 K N 1.692 122.141 120.400 0.082 0.000 2.044 74 K HA -0.208 3.911 4.320 -0.335 0.000 0.210 74 K C 1.984 178.623 176.600 0.064 0.000 1.049 74 K CA 1.542 57.843 56.287 0.023 0.000 0.927 74 K CB -0.203 32.307 32.500 0.016 0.000 0.713 74 K HN 0.611 nan 8.250 nan 0.000 0.443 75 K N 0.405 120.849 120.400 0.074 0.000 2.044 75 K HA -0.222 3.897 4.320 -0.335 0.000 0.210 75 K C 2.126 178.766 176.600 0.066 0.000 1.049 75 K CA 2.069 58.392 56.287 0.061 0.000 0.927 75 K CB -0.133 32.400 32.500 0.054 0.000 0.713 75 K HN 0.285 nan 8.250 nan 0.000 0.443 76 E N -0.614 119.637 120.200 0.086 0.000 2.051 76 E HA -0.161 3.988 4.350 -0.335 0.000 0.189 76 E C 1.875 178.482 176.600 0.011 0.000 0.979 76 E CA 0.673 57.123 56.400 0.085 0.000 0.803 76 E CB -0.178 29.612 29.700 0.150 0.000 0.761 76 E HN 0.309 nan 8.360 nan 0.000 0.451 77 F N 1.760 121.497 119.950 -0.356 0.000 2.192 77 F HA -0.174 4.152 4.527 -0.336 0.000 0.301 77 F C 1.434 177.105 175.800 -0.216 0.000 1.079 77 F CA 1.819 59.466 58.000 -0.590 0.000 1.303 77 F CB -0.015 38.570 39.000 -0.692 0.000 1.024 77 F HN 0.074 nan 8.300 nan 0.000 0.494 78 N N -0.846 117.873 118.700 0.032 0.000 2.280 78 N HA -0.062 4.478 4.740 -0.335 0.000 0.192 78 N C -0.241 175.278 175.510 0.015 0.000 1.109 78 N CA -0.084 52.982 53.050 0.026 0.000 0.855 78 N CB -0.068 38.454 38.487 0.059 0.000 0.974 78 N HN 0.060 nan 8.380 nan 0.000 0.482 79 D N 1.846 122.260 120.400 0.022 0.000 2.581 79 D HA -0.045 4.394 4.640 -0.335 0.000 0.238 79 D C -1.518 174.801 176.300 0.031 0.000 1.145 79 D CA -1.374 52.645 54.000 0.032 0.000 0.866 79 D CB 0.985 41.810 40.800 0.042 0.000 1.151 79 D HN 0.089 nan 8.370 nan 0.000 0.500 80 P HA -0.111 nan 4.420 nan 0.000 0.217 80 P C 1.243 178.580 177.300 0.062 0.000 1.148 80 P CA 0.852 63.976 63.100 0.040 0.000 0.828 80 P CB 0.206 31.929 31.700 0.038 0.000 0.783 81 S N -0.808 114.928 115.700 0.059 0.000 2.442 81 S HA -0.085 4.184 4.470 -0.335 0.000 0.236 81 S C 1.334 176.047 174.600 0.188 0.000 1.007 81 S CA 0.991 59.240 58.200 0.081 0.000 0.965 81 S CB -0.758 62.424 63.200 -0.030 0.000 0.773 81 S HN 0.228 nan 8.310 nan 0.000 0.504 82 N N 1.254 120.044 118.700 0.150 0.000 2.235 82 N HA 0.296 4.835 4.740 -0.335 0.000 0.209 82 N C -0.067 175.482 175.510 0.065 0.000 1.122 82 N CA -0.039 53.126 53.050 0.192 0.000 0.845 82 N CB 0.167 38.771 38.487 0.196 0.000 1.004 82 N HN 0.285 nan 8.380 nan 0.000 0.499 83 A N -0.122 122.735 122.820 0.061 0.000 2.548 83 A HA 0.453 4.572 4.320 -0.335 0.000 0.247 83 A C 1.488 179.079 177.584 0.012 0.000 1.067 83 A CA 0.821 52.870 52.037 0.019 0.000 0.757 83 A CB -0.334 18.690 19.000 0.041 0.000 0.996 83 A HN 0.445 nan 8.150 nan 0.000 0.504 84 G N 1.267 110.052 108.800 -0.025 0.000 2.254 84 G HA2 -0.256 3.503 3.960 -0.335 0.000 0.225 84 G HA3 -0.256 3.503 3.960 -0.335 0.000 0.225 84 G C 0.830 175.716 174.900 -0.023 0.000 1.003 84 G CA 0.359 45.439 45.100 -0.032 0.000 0.622 84 G HN 0.789 nan 8.290 nan 0.000 0.507 85 L N 0.728 121.920 121.223 -0.052 0.000 2.465 85 L HA 0.037 4.177 4.340 -0.335 0.000 0.224 85 L C 2.830 179.697 176.870 -0.006 0.000 1.145 85 L CA 1.424 56.225 54.840 -0.065 0.000 0.834 85 L CB -0.273 41.703 42.059 -0.139 0.000 0.944 85 L HN 0.283 nan 8.230 nan 0.000 0.451 86 Q N -0.035 119.715 119.800 -0.082 0.000 2.181 86 Q HA -0.190 3.949 4.340 -0.335 0.000 0.205 86 Q C 1.965 178.098 176.000 0.223 0.000 0.980 86 Q CA 1.346 57.150 55.803 0.002 0.000 0.862 86 Q CB -0.263 28.445 28.738 -0.049 0.000 0.905 86 Q HN 0.458 nan 8.270 nan 0.000 0.429 87 N N -0.283 118.512 118.700 0.158 0.000 2.120 87 N HA -0.115 4.424 4.740 -0.335 0.000 0.188 87 N C 1.779 177.412 175.510 0.205 0.000 1.024 87 N CA 1.526 54.693 53.050 0.196 0.000 0.852 87 N CB -0.526 38.070 38.487 0.182 0.000 1.003 87 N HN 0.418 nan 8.380 nan 0.000 0.424 88 G N 0.066 108.950 108.800 0.140 0.000 2.408 88 G HA2 -0.217 3.542 3.960 -0.335 0.000 0.217 88 G HA3 -0.217 3.542 3.960 -0.335 0.000 0.217 88 G C 1.391 176.397 174.900 0.177 0.000 1.150 88 G CA 0.077 45.232 45.100 0.091 0.000 0.776 88 G HN 0.286 nan 8.290 nan 0.000 0.542 89 F N 1.462 121.493 119.950 0.135 0.000 2.186 89 F HA 0.094 4.421 4.527 -0.333 0.000 0.299 89 F C 2.619 178.560 175.800 0.235 0.000 1.090 89 F CA 1.440 59.598 58.000 0.262 0.000 1.307 89 F CB 0.125 39.457 39.000 0.552 0.000 1.019 89 F HN -0.018 nan 8.300 nan 0.000 0.489 90 K N -0.512 120.092 120.400 0.341 0.000 2.097 90 K HA -0.185 3.934 4.320 -0.335 0.000 0.205 90 K C 2.090 178.692 176.600 0.002 0.000 1.050 90 K CA 1.488 57.884 56.287 0.182 0.000 0.938 90 K CB -0.769 31.865 32.500 0.222 0.000 0.718 90 K HN 0.337 nan 8.250 nan 0.000 0.442 91 F N 2.078 121.901 119.950 -0.213 0.000 2.120 91 F HA -0.198 4.127 4.527 -0.337 0.000 0.300 91 F C 1.766 177.381 175.800 -0.308 0.000 1.095 91 F CA 1.425 59.162 58.000 -0.440 0.000 1.249 91 F CB -0.136 38.432 39.000 -0.721 0.000 0.995 91 F HN -0.113 nan 8.300 nan 0.000 0.480 92 L N -0.255 120.948 121.223 -0.035 0.000 2.418 92 L HA -0.062 4.078 4.340 -0.335 0.000 0.218 92 L C 2.205 178.934 176.870 -0.236 0.000 1.125 92 L CA 0.561 55.331 54.840 -0.116 0.000 0.835 92 L CB -0.652 41.395 42.059 -0.020 0.000 0.953 92 L HN 0.166 nan 8.230 nan 0.000 0.454 93 E N 0.764 120.793 120.200 -0.284 0.000 2.049 93 E HA -0.229 3.920 4.350 -0.335 0.000 0.198 93 E C -0.626 175.877 176.600 -0.163 0.000 1.007 93 E CA 1.642 57.903 56.400 -0.232 0.000 0.809 93 E CB -0.944 28.654 29.700 -0.171 0.000 0.749 93 E HN 0.434 nan 8.360 nan 0.000 0.450 94 P HA -0.132 nan 4.420 nan 0.000 0.220 94 P C 1.193 178.395 177.300 -0.163 0.000 1.148 94 P CA 1.161 64.149 63.100 -0.186 0.000 0.803 94 P CB -0.009 31.549 31.700 -0.236 0.000 0.782 95 I N -1.186 119.281 120.570 -0.172 0.000 2.286 95 I HA -0.154 3.815 4.170 -0.335 0.000 0.245 95 I C 2.698 178.826 176.117 0.018 0.000 1.104 95 I CA 1.338 62.596 61.300 -0.069 0.000 1.397 95 I CB -1.298 36.620 38.000 -0.137 0.000 1.072 95 I HN 0.027 nan 8.210 nan 0.000 0.417 96 H N 0.628 119.597 119.070 -0.168 0.000 2.387 96 H HA -0.120 4.235 4.556 -0.334 0.000 0.299 96 H C 1.913 177.135 175.328 -0.176 0.000 1.090 96 H CA 0.783 56.718 56.048 -0.187 0.000 1.332 96 H CB 0.372 30.008 29.762 -0.210 0.000 1.386 96 H HN 0.041 nan 8.280 nan 0.000 0.516 97 K N 0.637 121.000 120.400 -0.062 0.000 2.148 97 K HA -0.151 3.969 4.320 -0.335 0.000 0.204 97 K C 1.979 178.469 176.600 -0.184 0.000 1.050 97 K CA 1.045 57.249 56.287 -0.137 0.000 0.942 97 K CB -0.093 32.330 32.500 -0.129 0.000 0.724 97 K HN 0.544 nan 8.250 nan 0.000 0.446 98 E N -0.628 119.429 120.200 -0.238 0.000 2.158 98 E HA -0.074 4.075 4.350 -0.335 0.000 0.191 98 E C -0.334 175.816 176.600 -0.750 0.000 0.982 98 E CA 0.544 56.649 56.400 -0.492 0.000 0.823 98 E CB 0.232 29.565 29.700 -0.612 0.000 0.766 98 E HN 0.087 nan 8.360 nan 0.000 0.468 99 F N 0.893 120.708 119.950 -0.226 0.000 2.438 99 F HA 0.317 4.647 4.527 -0.328 0.000 0.315 99 F C -1.903 173.570 175.800 -0.545 0.000 1.258 99 F CA -2.219 55.493 58.000 -0.479 0.000 1.180 99 F CB 1.516 40.080 39.000 -0.725 0.000 1.412 99 F HN 0.000 nan 8.300 nan 0.000 0.544 100 P HA -0.153 nan 4.420 nan 0.000 0.228 100 P C 1.368 178.636 177.300 -0.053 0.000 1.151 100 P CA 1.194 64.211 63.100 -0.138 0.000 0.770 100 P CB -0.087 31.561 31.700 -0.087 0.000 0.786 101 W N -0.598 120.753 121.300 0.084 0.000 2.678 101 W HA 0.228 4.685 4.660 -0.338 0.000 0.256 101 W C 0.702 177.286 176.519 0.109 0.000 1.280 101 W CA -0.505 56.882 57.345 0.069 0.000 1.345 101 W CB -1.131 28.353 29.460 0.040 0.000 1.118 101 W HN -0.146 nan 8.180 nan 0.000 0.629 102 I N 3.803 124.174 120.570 -0.332 0.000 2.519 102 I HA 0.054 4.023 4.170 -0.335 0.000 0.287 102 I C 1.082 177.218 176.117 0.031 0.000 1.047 102 I CA -0.155 61.039 61.300 -0.177 0.000 1.381 102 I CB 1.195 38.849 38.000 -0.578 0.000 1.417 102 I HN -0.126 nan 8.210 nan 0.000 0.540 103 S N 4.221 119.963 115.700 0.070 0.000 2.600 103 S HA 0.143 4.412 4.470 -0.335 0.000 0.265 103 S C 0.967 175.452 174.600 -0.193 0.000 1.325 103 S CA -0.418 57.779 58.200 -0.004 0.000 1.002 103 S CB 1.554 64.737 63.200 -0.027 0.000 0.921 103 S HN 0.723 nan 8.310 nan 0.000 0.554 104 S N 1.797 117.358 115.700 -0.231 0.000 2.383 104 S HA 0.012 4.281 4.470 -0.335 0.000 0.227 104 S C 2.121 176.219 174.600 -0.837 0.000 1.026 104 S CA 1.120 58.937 58.200 -0.637 0.000 0.981 104 S CB -1.102 61.873 63.200 -0.374 0.000 0.818 104 S HN 0.950 nan 8.310 nan 0.000 0.472 105 G N 1.721 110.325 108.800 -0.327 0.000 2.418 105 G HA2 -0.209 3.550 3.960 -0.335 0.000 0.217 105 G HA3 -0.209 3.550 3.960 -0.335 0.000 0.217 105 G C 1.015 175.896 174.900 -0.033 0.000 1.158 105 G CA 0.960 45.993 45.100 -0.110 0.000 0.771 105 G HN 0.368 nan 8.290 nan 0.000 0.545 106 D N -0.119 120.275 120.400 -0.010 0.000 2.144 106 D HA -0.070 4.369 4.640 -0.335 0.000 0.200 106 D C 2.342 178.736 176.300 0.157 0.000 0.978 106 D CA 0.419 54.590 54.000 0.286 0.000 0.833 106 D CB -0.201 40.838 40.800 0.399 0.000 0.961 106 D HN 0.253 nan 8.370 nan 0.000 0.470 107 L N -0.171 120.934 121.223 -0.196 0.000 2.072 107 L HA -0.075 4.064 4.340 -0.335 0.000 0.205 107 L C 1.805 178.597 176.870 -0.129 0.000 1.079 107 L CA 1.406 56.057 54.840 -0.315 0.000 0.752 107 L CB -0.537 41.143 42.059 -0.631 0.000 0.906 107 L HN -0.133 nan 8.230 nan 0.000 0.436 108 F N 0.014 119.940 119.950 -0.039 0.000 2.134 108 F HA -0.156 4.171 4.527 -0.333 0.000 0.299 108 F C 2.911 178.723 175.800 0.021 0.000 1.097 108 F CA 1.179 59.173 58.000 -0.010 0.000 1.264 108 F CB -1.796 37.219 39.000 0.025 0.000 1.001 108 F HN 0.334 nan 8.300 nan 0.000 0.479 109 S N 0.139 115.996 115.700 0.262 0.000 2.387 109 S HA -0.117 4.152 4.470 -0.335 0.000 0.226 109 S C 1.956 176.653 174.600 0.162 0.000 1.026 109 S CA 0.838 59.191 58.200 0.254 0.000 0.972 109 S CB -0.984 62.422 63.200 0.343 0.000 0.814 109 S HN 0.282 nan 8.310 nan 0.000 0.477 110 L N 2.722 123.932 121.223 -0.021 0.000 2.217 110 L HA 0.285 4.424 4.340 -0.335 0.000 0.211 110 L C 2.312 179.029 176.870 -0.255 0.000 1.107 110 L CA 1.587 56.137 54.840 -0.483 0.000 0.783 110 L CB -1.285 40.241 42.059 -0.888 0.000 0.919 110 L HN 0.372 nan 8.230 nan 0.000 0.442 111 G N -0.827 107.902 108.800 -0.120 0.000 2.442 111 G HA2 -0.221 3.538 3.960 -0.335 0.000 0.219 111 G HA3 -0.221 3.538 3.960 -0.335 0.000 0.219 111 G C 1.476 176.363 174.900 -0.022 0.000 1.141 111 G CA 0.582 45.633 45.100 -0.082 0.000 0.763 111 G HN 0.572 nan 8.290 nan 0.000 0.554 112 G N 0.225 109.079 108.800 0.091 0.000 2.394 112 G HA2 -0.073 3.687 3.960 -0.335 0.000 0.215 112 G HA3 -0.073 3.687 3.960 -0.335 0.000 0.215 112 G C 1.755 176.836 174.900 0.302 0.000 1.165 112 G CA 1.014 46.265 45.100 0.251 0.000 0.784 112 G HN 0.294 nan 8.290 nan 0.000 0.535 113 V N 1.183 121.244 119.914 0.244 0.000 2.343 113 V HA -0.195 3.724 4.120 -0.335 0.000 0.247 113 V C 3.186 179.372 176.094 0.153 0.000 1.051 113 V CA 2.413 64.868 62.300 0.258 0.000 1.036 113 V CB -0.863 31.080 31.823 0.200 0.000 0.654 113 V HN 0.389 nan 8.190 nan 0.000 0.451 114 T N 0.348 114.889 114.554 -0.020 0.000 2.708 114 T HA -0.174 3.976 4.350 -0.335 0.000 0.266 114 T C 2.075 176.666 174.700 -0.182 0.000 1.037 114 T CA 1.666 63.599 62.100 -0.278 0.000 1.146 114 T CB -0.496 67.997 68.868 -0.625 0.000 0.865 114 T HN 0.573 nan 8.240 nan 0.000 0.435 115 A N 1.071 123.822 122.820 -0.115 0.000 1.883 115 A HA -0.086 4.034 4.320 -0.335 0.000 0.217 115 A C 2.615 180.181 177.584 -0.030 0.000 1.186 115 A CA 1.610 53.602 52.037 -0.076 0.000 0.624 115 A CB -1.173 17.789 19.000 -0.064 0.000 0.822 115 A HN 0.343 nan 8.150 nan 0.000 0.444 116 V N 0.079 119.987 119.914 -0.011 0.000 2.287 116 V HA -0.338 3.581 4.120 -0.335 0.000 0.248 116 V C 2.683 178.696 176.094 -0.136 0.000 1.053 116 V CA 2.355 64.593 62.300 -0.104 0.000 1.027 116 V CB -0.913 30.807 31.823 -0.171 0.000 0.646 116 V HN 0.651 nan 8.190 nan 0.000 0.447 117 Q N -0.820 118.967 119.800 -0.022 0.000 2.119 117 Q HA -0.172 3.968 4.340 -0.335 0.000 0.201 117 Q C 2.305 178.345 176.000 0.067 0.000 0.972 117 Q CA 1.165 56.993 55.803 0.040 0.000 0.847 117 Q CB -0.158 28.716 28.738 0.226 0.000 0.903 117 Q HN 0.603 nan 8.270 nan 0.000 0.433 118 E N 0.490 120.721 120.200 0.052 0.000 2.152 118 E HA -0.068 4.081 4.350 -0.335 0.000 0.192 118 E C 1.489 178.118 176.600 0.049 0.000 0.983 118 E CA 0.813 57.242 56.400 0.048 0.000 0.818 118 E CB -0.010 29.683 29.700 -0.013 0.000 0.758 118 E HN 0.433 nan 8.360 nan 0.000 0.467 119 M N 0.195 119.818 119.600 0.038 0.000 2.639 119 M HA 0.001 4.281 4.480 -0.335 0.000 0.220 119 M C -0.289 176.073 176.300 0.104 0.000 1.155 119 M CA 0.415 55.758 55.300 0.072 0.000 1.003 119 M CB -0.067 32.581 32.600 0.081 0.000 1.725 119 M HN -0.027 nan 8.290 nan 0.000 0.489 120 Q N -1.406 118.442 119.800 0.080 0.000 2.504 120 Q HA -0.124 4.015 4.340 -0.335 0.000 0.269 120 Q C 0.443 176.510 176.000 0.112 0.000 0.970 120 Q CA 0.219 56.093 55.803 0.118 0.000 1.064 120 Q CB -2.242 26.593 28.738 0.161 0.000 1.355 120 Q HN 0.741 nan 8.270 nan 0.000 0.557 121 G N 0.873 109.571 108.800 -0.170 0.000 2.508 121 G HA2 0.569 4.328 3.960 -0.335 0.000 0.278 121 G HA3 0.569 4.328 3.960 -0.335 0.000 0.278 121 G C -2.235 172.280 174.900 -0.643 0.000 1.389 121 G CA -0.695 43.917 45.100 -0.814 0.000 1.050 121 G HN 0.053 nan 8.290 nan 0.000 0.522 122 P HA 0.256 nan 4.420 nan 0.000 0.276 122 P C -0.713 176.467 177.300 -0.200 0.000 1.261 122 P CA -0.664 62.222 63.100 -0.356 0.000 0.800 122 P CB 0.700 32.169 31.700 -0.385 0.000 1.066 123 K N 1.097 121.464 120.400 -0.055 0.000 2.401 123 K HA 0.245 4.364 4.320 -0.335 0.000 0.278 123 K C 0.089 176.682 176.600 -0.013 0.000 1.018 123 K CA -0.028 56.252 56.287 -0.013 0.000 0.981 123 K CB -0.230 32.274 32.500 0.006 0.000 0.933 123 K HN 0.378 nan 8.250 nan 0.000 0.477 124 I N 5.517 126.117 120.570 0.049 0.000 2.390 124 I HA 0.231 4.201 4.170 -0.335 0.000 0.283 124 I C -2.259 173.920 176.117 0.103 0.000 1.016 124 I CA -2.970 58.378 61.300 0.079 0.000 1.151 124 I CB 0.945 39.054 38.000 0.183 0.000 1.293 124 I HN 0.145 nan 8.210 nan 0.000 0.458 125 P HA -0.022 nan 4.420 nan 0.000 0.264 125 P C -0.952 176.393 177.300 0.076 0.000 1.183 125 P CA 0.329 63.428 63.100 -0.001 0.000 0.763 125 P CB 0.453 32.102 31.700 -0.085 0.000 0.807 126 W N 4.565 125.783 121.300 -0.135 0.000 3.022 126 W HA 0.442 4.886 4.660 -0.361 0.000 0.335 126 W C -1.039 175.357 176.519 -0.205 0.000 1.133 126 W CA -0.620 56.676 57.345 -0.082 0.000 1.219 126 W CB 1.681 31.236 29.460 0.159 0.000 1.409 126 W HN 0.176 nan 8.180 nan 0.000 0.507 127 R N 4.198 124.057 120.500 -1.068 0.000 2.637 127 R HA 0.565 4.704 4.340 -0.335 0.000 0.291 127 R C -0.206 175.129 176.300 -1.607 0.000 0.963 127 R CA -0.627 54.782 56.100 -1.152 0.000 0.901 127 R CB 1.237 30.953 30.300 -0.973 0.000 1.160 127 R HN 0.716 nan 8.270 nan 0.000 0.457 128 C N -1.197 117.422 119.300 -1.135 0.000 2.325 128 C HA 0.907 5.167 4.460 -0.335 0.000 0.370 128 C C 1.278 176.124 174.990 -0.239 0.000 1.217 128 C CA 0.466 59.010 59.018 -0.790 0.000 2.254 128 C CB 0.659 28.055 27.740 -0.574 0.000 2.282 128 C HN 1.034 nan 8.230 nan 0.000 0.564 129 G N 0.750 109.507 108.800 -0.072 0.000 2.198 129 G HA2 -0.091 3.668 3.960 -0.335 0.000 0.156 129 G HA3 -0.091 3.668 3.960 -0.335 0.000 0.156 129 G C -0.043 174.800 174.900 -0.095 0.000 1.012 129 G CA -0.368 44.731 45.100 -0.002 0.000 0.692 129 G HN 0.952 nan 8.290 nan 0.000 0.492 130 R N -0.210 120.190 120.500 -0.168 0.000 2.679 130 R HA 0.497 4.637 4.340 -0.335 0.000 0.268 130 R C -0.097 175.886 176.300 -0.528 0.000 1.044 130 R CA 0.160 55.994 56.100 -0.444 0.000 1.105 130 R CB 1.143 31.282 30.300 -0.270 0.000 0.989 130 R HN 0.090 nan 8.270 nan 0.000 0.447 131 V N 2.605 121.896 119.914 -1.038 0.000 2.531 131 V HA 0.107 4.026 4.120 -0.335 0.000 0.301 131 V C -0.662 175.198 176.094 -0.390 0.000 1.034 131 V CA -0.990 60.989 62.300 -0.535 0.000 0.865 131 V CB 1.920 33.541 31.823 -0.336 0.000 0.995 131 V HN 0.688 nan 8.190 nan 0.000 0.424 132 D N 3.166 123.479 120.400 -0.145 0.000 2.488 132 D HA 0.372 4.812 4.640 -0.335 0.000 0.238 132 D C 0.508 176.844 176.300 0.060 0.000 1.138 132 D CA 0.637 54.622 54.000 -0.025 0.000 0.873 132 D CB 0.987 41.801 40.800 0.023 0.000 1.183 132 D HN 0.810 nan 8.370 nan 0.000 0.458 133 T N -0.854 113.788 114.554 0.147 0.000 2.916 133 T HA 0.711 4.861 4.350 -0.335 0.000 0.292 133 T C -2.756 172.105 174.700 0.268 0.000 1.064 133 T CA -2.188 60.026 62.100 0.191 0.000 1.011 133 T CB 1.850 70.834 68.868 0.193 0.000 1.152 133 T HN -0.065 nan 8.240 nan 0.000 0.510 134 P HA 0.246 nan 4.420 nan 0.000 0.272 134 P C 0.758 177.925 177.300 -0.222 0.000 1.240 134 P CA -0.404 62.729 63.100 0.056 0.000 0.791 134 P CB 0.468 32.166 31.700 -0.003 0.000 0.978 135 E N 0.661 120.359 120.200 -0.835 0.000 2.209 135 E HA -0.253 3.896 4.350 -0.335 0.000 0.196 135 E C 0.641 176.885 176.600 -0.592 0.000 0.993 135 E CA 1.593 57.027 56.400 -1.609 0.000 0.819 135 E CB -0.252 28.606 29.700 -1.404 0.000 0.745 135 E HN 0.527 nan 8.360 nan 0.000 0.477 136 D N -1.293 118.924 120.400 -0.305 0.000 2.349 136 D HA -0.100 4.340 4.640 -0.335 0.000 0.224 136 D C 1.366 177.632 176.300 -0.056 0.000 1.029 136 D CA 1.032 54.947 54.000 -0.141 0.000 0.879 136 D CB 0.025 40.771 40.800 -0.089 0.000 0.906 136 D HN 0.117 nan 8.370 nan 0.000 0.528 137 T N -3.795 110.742 114.554 -0.028 0.000 3.086 137 T HA 0.064 4.214 4.350 -0.335 0.000 0.250 137 T C 0.706 175.466 174.700 0.101 0.000 1.074 137 T CA -0.446 61.695 62.100 0.068 0.000 0.988 137 T CB -0.482 68.466 68.868 0.133 0.000 0.988 137 T HN -0.081 nan 8.240 nan 0.000 0.530 138 T N 5.699 120.299 114.554 0.075 0.000 2.853 138 T HA 0.300 4.450 4.350 -0.335 0.000 0.298 138 T C -2.246 172.513 174.700 0.098 0.000 0.978 138 T CA -0.905 61.276 62.100 0.134 0.000 1.152 138 T CB 0.814 69.770 68.868 0.147 0.000 0.914 138 T HN 0.307 nan 8.240 nan 0.000 0.539 139 P HA 0.245 nan 4.420 nan 0.000 0.272 139 P C -0.393 176.946 177.300 0.066 0.000 1.240 139 P CA -0.532 62.618 63.100 0.083 0.000 0.791 139 P CB 0.667 32.422 31.700 0.092 0.000 0.978 140 D N 0.199 120.626 120.400 0.046 0.000 2.357 140 D HA 0.107 4.547 4.640 -0.335 0.000 0.242 140 D C 0.382 176.705 176.300 0.040 0.000 1.153 140 D CA 0.098 54.121 54.000 0.038 0.000 0.918 140 D CB -0.079 40.738 40.800 0.028 0.000 1.181 140 D HN 0.295 nan 8.370 nan 0.000 0.435 141 N N -0.015 118.707 118.700 0.037 0.000 2.407 141 N HA 0.271 4.810 4.740 -0.335 0.000 0.250 141 N C 0.913 176.442 175.510 0.033 0.000 1.236 141 N CA 0.379 53.449 53.050 0.032 0.000 0.879 141 N CB 0.565 39.071 38.487 0.031 0.000 1.088 141 N HN 0.582 nan 8.380 nan 0.000 0.450 142 G N 0.858 109.676 108.800 0.031 0.000 2.205 142 G HA2 -0.197 3.562 3.960 -0.335 0.000 0.180 142 G HA3 -0.197 3.562 3.960 -0.335 0.000 0.180 142 G C 0.712 175.659 174.900 0.079 0.000 1.004 142 G CA -0.450 44.680 45.100 0.051 0.000 0.670 142 G HN 0.582 nan 8.290 nan 0.000 0.496 143 R N -0.466 120.073 120.500 0.065 0.000 2.290 143 R HA 0.386 4.525 4.340 -0.335 0.000 0.197 143 R C 0.906 177.328 176.300 0.204 0.000 0.913 143 R CA -0.008 56.156 56.100 0.105 0.000 1.040 143 R CB 0.362 30.687 30.300 0.042 0.000 0.992 143 R HN 0.360 nan 8.270 nan 0.000 0.500 144 L N 2.783 124.033 121.223 0.045 0.000 2.399 144 L HA 0.333 4.472 4.340 -0.335 0.000 0.266 144 L C -2.006 174.766 176.870 -0.163 0.000 1.114 144 L CA -2.213 52.572 54.840 -0.090 0.000 0.804 144 L CB 0.697 42.502 42.059 -0.423 0.000 1.146 144 L HN -0.154 nan 8.230 nan 0.000 0.451 145 P HA 0.163 nan 4.420 nan 0.000 0.282 145 P C -1.378 175.862 177.300 -0.100 0.000 1.249 145 P CA -0.584 62.116 63.100 -0.666 0.000 0.806 145 P CB 0.904 31.881 31.700 -1.205 0.000 0.984 146 D N 1.106 121.533 120.400 0.046 0.000 2.360 146 D HA 0.222 4.662 4.640 -0.335 0.000 0.242 146 D C 0.987 177.268 176.300 -0.031 0.000 1.184 146 D CA -0.268 53.711 54.000 -0.036 0.000 0.930 146 D CB 0.781 41.481 40.800 -0.166 0.000 1.161 146 D HN 0.376 nan 8.370 nan 0.000 0.447 147 A N 0.597 123.415 122.820 -0.003 0.000 2.303 147 A HA -0.023 4.096 4.320 -0.335 0.000 0.217 147 A C 0.839 178.411 177.584 -0.021 0.000 1.205 147 A CA -0.030 51.982 52.037 -0.041 0.000 0.875 147 A CB 0.085 18.950 19.000 -0.225 0.000 0.910 147 A HN 0.482 nan 8.150 nan 0.000 0.501 148 D N -0.251 120.160 120.400 0.017 0.000 2.370 148 D HA 0.109 4.548 4.640 -0.335 0.000 0.230 148 D C 0.280 176.570 176.300 -0.018 0.000 1.143 148 D CA 0.117 54.152 54.000 0.059 0.000 0.834 148 D CB 0.165 41.016 40.800 0.085 0.000 0.944 148 D HN 0.065 nan 8.370 nan 0.000 0.504 149 K N 0.410 120.766 120.400 -0.074 0.000 2.354 149 K HA 0.353 4.473 4.320 -0.335 0.000 0.238 149 K C 0.142 176.802 176.600 0.100 0.000 1.068 149 K CA -0.559 55.667 56.287 -0.101 0.000 0.925 149 K CB 1.101 33.266 32.500 -0.558 0.000 1.286 149 K HN 0.155 nan 8.250 nan 0.000 0.500 150 D N -1.591 118.916 120.400 0.178 0.000 2.616 150 D HA 0.350 4.789 4.640 -0.335 0.000 0.260 150 D C 0.733 177.214 176.300 0.303 0.000 1.158 150 D CA -0.559 53.577 54.000 0.227 0.000 1.085 150 D CB 0.265 41.178 40.800 0.189 0.000 1.222 150 D HN 0.314 nan 8.370 nan 0.000 0.626 151 A N -0.272 122.715 122.820 0.278 0.000 1.902 151 A HA 0.053 4.172 4.320 -0.335 0.000 0.217 151 A C 2.075 179.853 177.584 0.323 0.000 1.181 151 A CA 2.301 54.549 52.037 0.351 0.000 0.623 151 A CB -1.616 17.552 19.000 0.281 0.000 0.818 151 A HN 0.669 nan 8.150 nan 0.000 0.443 152 G N -1.703 107.235 108.800 0.230 0.000 2.422 152 G HA2 -0.286 3.473 3.960 -0.335 0.000 0.218 152 G HA3 -0.286 3.473 3.960 -0.335 0.000 0.218 152 G C 1.542 176.593 174.900 0.251 0.000 1.146 152 G CA 1.266 46.481 45.100 0.192 0.000 0.769 152 G HN 0.636 nan 8.290 nan 0.000 0.547 153 Y N 1.181 121.589 120.300 0.181 0.000 2.128 153 Y HA -0.174 4.175 4.550 -0.334 0.000 0.284 153 Y C 2.810 178.875 175.900 0.274 0.000 1.154 153 Y CA 1.937 60.154 58.100 0.195 0.000 1.149 153 Y CB -0.273 38.282 38.460 0.158 0.000 0.976 153 Y HN 0.041 nan 8.280 nan 0.000 0.505 154 V N 1.199 121.323 119.914 0.350 0.000 2.295 154 V HA -0.318 3.601 4.120 -0.335 0.000 0.246 154 V C 2.534 178.897 176.094 0.450 0.000 1.049 154 V CA 2.340 64.871 62.300 0.386 0.000 1.024 154 V CB -0.841 31.247 31.823 0.441 0.000 0.648 154 V HN 0.399 nan 8.190 nan 0.000 0.447 155 R N -0.077 120.669 120.500 0.410 0.000 2.073 155 R HA -0.178 3.961 4.340 -0.335 0.000 0.234 155 R C 2.380 178.823 176.300 0.238 0.000 1.134 155 R CA 2.257 58.567 56.100 0.350 0.000 0.952 155 R CB -0.586 29.836 30.300 0.202 0.000 0.850 155 R HN 0.524 nan 8.270 nan 0.000 0.433 156 T N 0.787 115.429 114.554 0.147 0.000 2.746 156 T HA -0.168 3.981 4.350 -0.335 0.000 0.267 156 T C 1.335 176.046 174.700 0.018 0.000 1.039 156 T CA 1.497 63.640 62.100 0.071 0.000 1.142 156 T CB -0.414 68.481 68.868 0.046 0.000 0.866 156 T HN 0.296 nan 8.240 nan 0.000 0.444 157 F N 1.141 120.970 119.950 -0.202 0.000 2.065 157 F HA -0.132 4.194 4.527 -0.335 0.000 0.298 157 F C 1.661 177.360 175.800 -0.168 0.000 1.112 157 F CA 1.378 59.190 58.000 -0.314 0.000 1.212 157 F CB -0.466 38.183 39.000 -0.586 0.000 0.975 157 F HN 0.109 nan 8.300 nan 0.000 0.476 158 F N 0.601 120.597 119.950 0.076 0.000 2.558 158 F HA -0.053 4.273 4.527 -0.335 0.000 0.298 158 F C 2.368 178.168 175.800 0.000 0.000 1.119 158 F CA 0.879 58.920 58.000 0.069 0.000 1.451 158 F CB -0.738 38.389 39.000 0.211 0.000 1.091 158 F HN 0.046 nan 8.300 nan 0.000 0.563 159 Q N -0.127 119.755 119.800 0.137 0.000 2.152 159 Q HA -0.257 3.882 4.340 -0.335 0.000 0.206 159 Q C 2.299 178.275 176.000 -0.041 0.000 0.985 159 Q CA 1.371 57.212 55.803 0.063 0.000 0.863 159 Q CB -0.303 28.464 28.738 0.049 0.000 0.904 159 Q HN 0.359 nan 8.270 nan 0.000 0.422 160 R N 0.556 120.962 120.500 -0.156 0.000 2.193 160 R HA -0.077 4.062 4.340 -0.335 0.000 0.229 160 R C 1.337 177.483 176.300 -0.257 0.000 1.110 160 R CA 0.762 56.704 56.100 -0.263 0.000 0.988 160 R CB 0.080 30.165 30.300 -0.359 0.000 0.871 160 R HN 0.261 nan 8.270 nan 0.000 0.458 161 L N 0.683 121.882 121.223 -0.039 0.000 2.653 161 L HA 0.085 4.224 4.340 -0.335 0.000 0.231 161 L C 0.179 177.312 176.870 0.439 0.000 1.153 161 L CA -0.189 54.836 54.840 0.309 0.000 0.933 161 L CB -0.113 42.183 42.059 0.395 0.000 1.175 161 L HN 0.250 nan 8.230 nan 0.000 0.473 162 N N 0.930 119.773 118.700 0.239 0.000 2.735 162 N HA -0.197 4.342 4.740 -0.335 0.000 0.248 162 N C -0.412 175.218 175.510 0.201 0.000 1.083 162 N CA 0.753 53.928 53.050 0.208 0.000 0.703 162 N CB -0.392 38.271 38.487 0.292 0.000 1.005 162 N HN 0.099 nan 8.380 nan 0.000 0.550 163 M N 0.580 120.318 119.600 0.230 0.000 2.336 163 M HA 0.336 4.615 4.480 -0.335 0.000 0.342 163 M C 0.780 177.171 176.300 0.152 0.000 1.128 163 M CA -0.665 54.749 55.300 0.189 0.000 1.016 163 M CB 1.346 34.083 32.600 0.227 0.000 1.665 163 M HN 0.341 nan 8.290 nan 0.000 0.445 164 N N 1.017 119.780 118.700 0.105 0.000 2.566 164 N HA 0.258 4.797 4.740 -0.335 0.000 0.299 164 N C 0.133 175.714 175.510 0.118 0.000 1.277 164 N CA -0.406 52.706 53.050 0.103 0.000 0.965 164 N CB 0.338 38.872 38.487 0.078 0.000 1.142 164 N HN 0.352 nan 8.380 nan 0.000 0.596 165 D N -0.697 119.787 120.400 0.140 0.000 2.104 165 D HA -0.183 4.257 4.640 -0.335 0.000 0.194 165 D C 1.783 178.201 176.300 0.196 0.000 0.994 165 D CA 1.502 55.649 54.000 0.244 0.000 0.830 165 D CB -0.176 40.717 40.800 0.155 0.000 0.959 165 D HN 0.706 nan 8.370 nan 0.000 0.452 166 R N 1.046 121.621 120.500 0.125 0.000 2.090 166 R HA -0.067 4.072 4.340 -0.335 0.000 0.228 166 R C 1.864 178.258 176.300 0.157 0.000 1.110 166 R CA 1.226 57.404 56.100 0.130 0.000 0.973 166 R CB -0.058 30.298 30.300 0.094 0.000 0.869 166 R HN 0.132 nan 8.270 nan 0.000 0.440 167 E N 0.168 120.423 120.200 0.092 0.000 2.110 167 E HA -0.148 4.002 4.350 -0.335 0.000 0.193 167 E C 2.004 178.563 176.600 -0.069 0.000 0.988 167 E CA 1.496 57.920 56.400 0.040 0.000 0.804 167 E CB 0.057 29.773 29.700 0.027 0.000 0.745 167 E HN 0.163 nan 8.360 nan 0.000 0.458 168 V N 0.808 120.630 119.914 -0.154 0.000 2.343 168 V HA -0.218 3.701 4.120 -0.335 0.000 0.247 168 V C 2.271 178.177 176.094 -0.312 0.000 1.051 168 V CA 1.321 63.346 62.300 -0.458 0.000 1.036 168 V CB -0.243 31.323 31.823 -0.429 0.000 0.654 168 V HN 0.142 nan 8.190 nan 0.000 0.451 169 V N 0.203 120.057 119.914 -0.100 0.000 2.515 169 V HA -0.172 3.747 4.120 -0.335 0.000 0.250 169 V C 2.625 178.871 176.094 0.253 0.000 1.058 169 V CA 1.713 64.032 62.300 0.031 0.000 1.064 169 V CB -0.977 30.923 31.823 0.127 0.000 0.675 169 V HN 0.545 nan 8.190 nan 0.000 0.461 170 A N -0.318 122.699 122.820 0.328 0.000 1.930 170 A HA -0.107 4.012 4.320 -0.335 0.000 0.217 170 A C 2.103 179.893 177.584 0.343 0.000 1.175 170 A CA 1.446 53.710 52.037 0.379 0.000 0.627 170 A CB -0.435 18.708 19.000 0.238 0.000 0.815 170 A HN 0.390 nan 8.150 nan 0.000 0.443 171 L N -0.417 120.867 121.223 0.102 0.000 2.005 171 L HA -0.130 4.010 4.340 -0.335 0.000 0.207 171 L C 2.728 179.471 176.870 -0.212 0.000 1.072 171 L CA 1.766 56.619 54.840 0.022 0.000 0.744 171 L CB -0.827 41.123 42.059 -0.182 0.000 0.895 171 L HN 0.365 nan 8.230 nan 0.000 0.433 172 M N -1.256 118.116 119.600 -0.381 0.000 2.117 172 M HA -0.093 4.186 4.480 -0.335 0.000 0.262 172 M C 2.240 177.913 176.300 -1.045 0.000 1.065 172 M CA 1.707 56.641 55.300 -0.609 0.000 1.114 172 M CB -1.790 30.497 32.600 -0.521 0.000 1.361 172 M HN 0.364 nan 8.290 nan 0.000 0.408 173 G N 0.442 108.613 108.800 -1.049 0.000 2.479 173 G HA2 0.028 3.787 3.960 -0.335 0.000 0.220 173 G HA3 0.028 3.787 3.960 -0.335 0.000 0.220 173 G C 1.018 175.284 174.900 -1.057 0.000 1.115 173 G CA 0.793 44.920 45.100 -1.621 0.000 0.757 173 G HN 0.704 nan 8.290 nan 0.000 0.560 174 A N -0.692 121.718 122.820 -0.683 0.000 2.384 174 A HA 0.072 4.192 4.320 -0.335 0.000 0.290 174 A C 2.204 179.169 177.584 -1.031 0.000 1.420 174 A CA 1.643 53.228 52.037 -0.753 0.000 0.821 174 A CB -1.570 17.034 19.000 -0.659 0.000 1.034 174 A HN 2.234 nan 8.150 nan 0.000 0.384 175 G N -1.615 106.378 108.800 -1.344 0.000 2.228 175 G HA2 0.161 3.920 3.960 -0.335 0.000 0.270 175 G HA3 0.161 3.920 3.960 -0.335 0.000 0.270 175 G C 0.641 175.080 174.900 -0.769 0.000 0.976 175 G CA 1.247 45.312 45.100 -1.726 0.000 0.636 175 G HN 2.820 nan 8.290 nan 0.000 0.542 176 A N -2.203 120.237 122.820 -0.635 0.000 2.971 176 A HA -0.039 4.080 4.320 -0.335 0.000 0.280 176 A C 0.332 177.797 177.584 -0.199 0.000 1.430 176 A CA 1.469 53.289 52.037 -0.362 0.000 0.749 176 A CB -1.836 17.045 19.000 -0.198 0.000 1.038 176 A HN 1.539 nan 8.150 nan 0.000 0.510 177 L N -0.454 120.609 121.223 -0.266 0.000 2.325 177 L HA 0.700 4.839 4.340 -0.335 0.000 0.278 177 L C 1.479 178.420 176.870 0.119 0.000 1.023 177 L CA 0.180 54.971 54.840 -0.080 0.000 0.811 177 L CB 1.562 43.546 42.059 -0.125 0.000 1.249 177 L HN 1.657 nan 8.230 nan 0.000 0.431 178 G N 2.664 111.560 108.800 0.159 0.000 2.556 178 G HA2 -0.255 3.505 3.960 -0.335 0.000 0.283 178 G HA3 -0.255 3.505 3.960 -0.335 0.000 0.283 178 G C -0.527 174.506 174.900 0.222 0.000 1.177 178 G CA 0.478 45.695 45.100 0.194 0.000 0.978 178 G HN 1.004 nan 8.290 nan 0.000 0.554 179 K N -1.529 118.956 120.400 0.142 0.000 2.658 179 K HA 0.606 4.725 4.320 -0.335 0.000 0.293 179 K C -0.491 175.854 176.600 -0.425 0.000 1.026 179 K CA -0.117 56.029 56.287 -0.235 0.000 0.871 179 K CB 0.827 33.130 32.500 -0.329 0.000 1.524 179 K HN 1.376 nan 8.250 nan 0.000 0.400 180 T N -0.497 113.708 114.554 -0.582 0.000 2.909 180 T HA 0.452 4.601 4.350 -0.335 0.000 0.289 180 T C -0.670 173.775 174.700 -0.425 0.000 1.005 180 T CA -0.430 61.469 62.100 -0.334 0.000 1.084 180 T CB 0.369 69.114 68.868 -0.205 0.000 0.975 180 T HN 0.597 nan 8.240 nan 0.000 0.509 181 H N 1.587 120.666 119.070 0.015 0.000 2.547 181 H HA 0.435 4.790 4.556 -0.335 0.000 0.342 181 H C 0.589 175.928 175.328 0.019 0.000 1.048 181 H CA -0.999 55.052 56.048 0.004 0.000 1.204 181 H CB 1.509 31.272 29.762 0.003 0.000 1.493 181 H HN 0.435 nan 8.280 nan 0.000 0.511 182 L N 1.731 123.009 121.223 0.092 0.000 2.042 182 L HA -0.136 4.004 4.340 -0.335 0.000 0.210 182 L C 1.708 178.603 176.870 0.042 0.000 1.076 182 L CA 1.794 56.656 54.840 0.037 0.000 0.749 182 L CB -0.119 41.938 42.059 -0.003 0.000 0.893 182 L HN 0.429 nan 8.230 nan 0.000 0.432 183 K N -0.466 119.967 120.400 0.056 0.000 2.365 183 K HA -0.020 4.099 4.320 -0.335 0.000 0.199 183 K C 1.742 178.369 176.600 0.045 0.000 1.045 183 K CA 0.632 56.940 56.287 0.035 0.000 0.962 183 K CB -0.288 32.226 32.500 0.024 0.000 0.759 183 K HN 0.361 nan 8.250 nan 0.000 0.469 184 N N -1.248 117.501 118.700 0.082 0.000 2.349 184 N HA -0.031 4.508 4.740 -0.335 0.000 0.180 184 N C 1.224 176.802 175.510 0.114 0.000 1.024 184 N CA 1.444 54.546 53.050 0.087 0.000 0.869 184 N CB 0.267 38.820 38.487 0.110 0.000 1.022 184 N HN 0.216 nan 8.380 nan 0.000 0.433 185 S N -2.421 113.370 115.700 0.151 0.000 2.649 185 S HA 0.370 4.639 4.470 -0.335 0.000 0.246 185 S C 1.219 175.902 174.600 0.138 0.000 1.057 185 S CA 0.457 58.780 58.200 0.206 0.000 1.051 185 S CB 1.041 64.438 63.200 0.327 0.000 1.018 185 S HN 0.330 nan 8.310 nan 0.000 0.569 186 G N 0.441 109.241 108.800 0.001 0.000 2.143 186 G HA2 -0.222 3.537 3.960 -0.335 0.000 0.249 186 G HA3 -0.222 3.537 3.960 -0.335 0.000 0.249 186 G C -0.297 174.276 174.900 -0.545 0.000 0.981 186 G CA 0.375 45.335 45.100 -0.233 0.000 0.665 186 G HN 0.580 nan 8.290 nan 0.000 0.528 187 Y N -0.677 119.624 120.300 0.001 0.000 2.545 187 Y HA 0.709 5.059 4.550 -0.334 0.000 0.348 187 Y C 0.058 175.919 175.900 -0.065 0.000 1.002 187 Y CA -1.183 56.898 58.100 -0.032 0.000 1.039 187 Y CB 2.225 40.669 38.460 -0.025 0.000 1.271 187 Y HN 0.154 nan 8.280 nan 0.000 0.467 188 E N 0.947 121.176 120.200 0.049 0.000 2.275 188 E HA 0.689 4.839 4.350 -0.335 0.000 0.270 188 E C -0.486 176.046 176.600 -0.113 0.000 0.882 188 E CA -0.179 56.191 56.400 -0.049 0.000 0.758 188 E CB 1.771 31.449 29.700 -0.037 0.000 1.195 188 E HN 0.945 nan 8.360 nan 0.000 0.419 189 G N 3.556 112.232 108.800 -0.207 0.000 2.440 189 G HA2 0.053 3.812 3.960 -0.335 0.000 0.684 189 G HA3 0.053 3.812 3.960 -0.335 0.000 0.684 189 G C -3.012 171.670 174.900 -0.364 0.000 1.309 189 G CA -0.494 44.479 45.100 -0.212 0.000 0.931 189 G HN 0.521 nan 8.290 nan 0.000 0.612 190 P HA 0.339 nan 4.420 nan 0.000 0.281 190 P C 0.421 177.624 177.300 -0.163 0.000 1.264 190 P CA -0.614 62.367 63.100 -0.199 0.000 0.824 190 P CB 1.029 32.730 31.700 0.002 0.000 1.092 191 W N 0.493 121.798 121.300 0.008 0.000 2.737 191 W HA 0.205 4.665 4.660 -0.333 0.000 0.262 191 W C 0.930 177.309 176.519 -0.233 0.000 1.282 191 W CA 0.802 58.149 57.345 0.004 0.000 1.386 191 W CB 0.235 29.720 29.460 0.043 0.000 1.099 191 W HN 0.482 nan 8.180 nan 0.000 0.621 192 G N -1.869 106.817 108.800 -0.189 0.000 2.606 192 G HA2 0.420 4.179 3.960 -0.335 0.000 0.300 192 G HA3 0.420 4.179 3.960 -0.335 0.000 0.300 192 G C 0.048 174.725 174.900 -0.373 0.000 1.360 192 G CA -0.016 44.673 45.100 -0.684 0.000 0.783 192 G HN -0.131 nan 8.290 nan 0.000 0.484 193 A N -0.941 121.738 122.820 -0.234 0.000 1.975 193 A HA 0.554 4.673 4.320 -0.335 0.000 0.215 193 A C 1.729 179.335 177.584 0.036 0.000 1.170 193 A CA 1.962 54.035 52.037 0.058 0.000 0.656 193 A CB -0.223 18.864 19.000 0.145 0.000 0.821 193 A HN 1.834 nan 8.150 nan 0.000 0.449 194 A N 1.306 124.128 122.820 0.003 0.000 3.249 194 A HA 0.380 4.499 4.320 -0.335 0.000 0.297 194 A C 0.474 178.072 177.584 0.023 0.000 1.302 194 A CA -0.202 51.851 52.037 0.027 0.000 1.074 194 A CB -0.698 18.321 19.000 0.031 0.000 1.132 194 A HN 0.499 nan 8.150 nan 0.000 0.575 195 N N 0.383 119.105 118.700 0.036 0.000 2.434 195 N HA -0.076 4.464 4.740 -0.335 0.000 0.196 195 N C 0.073 175.613 175.510 0.050 0.000 1.183 195 N CA 0.502 53.578 53.050 0.044 0.000 0.849 195 N CB -0.167 38.365 38.487 0.075 0.000 0.992 195 N HN 0.533 nan 8.380 nan 0.000 0.460 196 N N -0.960 117.773 118.700 0.056 0.000 2.241 196 N HA 0.106 4.646 4.740 -0.335 0.000 0.238 196 N C -1.179 174.373 175.510 0.070 0.000 1.244 196 N CA -0.541 52.547 53.050 0.062 0.000 0.880 196 N CB 0.334 38.866 38.487 0.076 0.000 1.179 196 N HN -0.070 nan 8.380 nan 0.000 0.513 197 V N 1.378 121.332 119.914 0.066 0.000 2.448 197 V HA 0.390 4.309 4.120 -0.335 0.000 0.295 197 V C -0.676 175.479 176.094 0.101 0.000 1.025 197 V CA -1.030 61.329 62.300 0.099 0.000 0.859 197 V CB 1.244 33.126 31.823 0.098 0.000 0.988 197 V HN 0.178 nan 8.190 nan 0.000 0.431 198 F N 5.597 125.543 119.950 -0.006 0.000 2.519 198 F HA 0.464 4.793 4.527 -0.329 0.000 0.375 198 F C 0.786 176.655 175.800 0.116 0.000 1.084 198 F CA 0.484 58.449 58.000 -0.059 0.000 1.147 198 F CB 0.355 39.221 39.000 -0.223 0.000 1.088 198 F HN 0.716 nan 8.300 nan 0.000 0.555 199 T N 1.652 116.152 114.554 -0.090 0.000 2.838 199 T HA 0.258 4.407 4.350 -0.335 0.000 0.292 199 T C 0.213 174.993 174.700 0.135 0.000 1.113 199 T CA -0.843 61.364 62.100 0.178 0.000 1.008 199 T CB 1.400 70.325 68.868 0.096 0.000 1.259 199 T HN 0.493 nan 8.240 nan 0.000 0.520 200 N N -0.369 118.477 118.700 0.244 0.000 2.313 200 N HA 0.002 4.541 4.740 -0.335 0.000 0.207 200 N C 0.903 176.440 175.510 0.044 0.000 1.141 200 N CA 0.049 53.151 53.050 0.086 0.000 0.830 200 N CB -0.059 38.524 38.487 0.159 0.000 1.008 200 N HN 0.910 nan 8.380 nan 0.000 0.481 201 E N 0.101 120.292 120.200 -0.015 0.000 2.265 201 E HA -0.211 3.938 4.350 -0.335 0.000 0.196 201 E C 1.219 177.775 176.600 -0.073 0.000 0.996 201 E CA 0.514 56.896 56.400 -0.031 0.000 0.832 201 E CB -0.305 29.362 29.700 -0.054 0.000 0.756 201 E HN 0.405 nan 8.360 nan 0.000 0.491 202 F N 0.362 120.084 119.950 -0.379 0.000 2.126 202 F HA -0.267 4.060 4.527 -0.333 0.000 0.299 202 F C 1.362 176.919 175.800 -0.406 0.000 1.096 202 F CA 1.714 59.422 58.000 -0.485 0.000 1.255 202 F CB -0.293 38.199 39.000 -0.846 0.000 0.997 202 F HN 0.059 nan 8.300 nan 0.000 0.479 203 Y N 0.296 120.563 120.300 -0.055 0.000 2.200 203 Y HA -0.141 4.207 4.550 -0.335 0.000 0.290 203 Y C 2.392 178.224 175.900 -0.114 0.000 1.137 203 Y CA 1.416 59.446 58.100 -0.116 0.000 1.163 203 Y CB -1.052 37.365 38.460 -0.072 0.000 0.988 203 Y HN 0.045 nan 8.280 nan 0.000 0.518 204 L N -0.096 121.175 121.223 0.080 0.000 2.012 204 L HA -0.283 3.856 4.340 -0.335 0.000 0.210 204 L C 2.040 178.943 176.870 0.054 0.000 1.073 204 L CA 1.481 56.353 54.840 0.054 0.000 0.748 204 L CB -0.538 41.550 42.059 0.049 0.000 0.891 204 L HN 0.264 nan 8.230 nan 0.000 0.431 205 N N -0.144 118.582 118.700 0.043 0.000 2.188 205 N HA -0.124 4.416 4.740 -0.335 0.000 0.184 205 N C 1.930 177.658 175.510 0.362 0.000 1.018 205 N CA 1.021 54.178 53.050 0.178 0.000 0.858 205 N CB -0.308 38.284 38.487 0.175 0.000 0.989 205 N HN 0.253 nan 8.380 nan 0.000 0.426 206 L N 0.461 121.725 121.223 0.067 0.000 2.042 206 L HA -0.113 4.027 4.340 -0.335 0.000 0.210 206 L C 2.021 178.975 176.870 0.139 0.000 1.076 206 L CA 0.949 55.770 54.840 -0.030 0.000 0.749 206 L CB -0.224 41.546 42.059 -0.483 0.000 0.893 206 L HN 0.162 nan 8.230 nan 0.000 0.432 207 L N -1.090 120.170 121.223 0.062 0.000 2.131 207 L HA -0.143 3.996 4.340 -0.335 0.000 0.206 207 L C 1.740 178.661 176.870 0.086 0.000 1.087 207 L CA 1.458 56.327 54.840 0.048 0.000 0.767 207 L CB -0.349 41.721 42.059 0.019 0.000 0.917 207 L HN 0.363 nan 8.230 nan 0.000 0.441 208 N N -1.691 117.063 118.700 0.091 0.000 2.368 208 N HA 0.012 4.551 4.740 -0.335 0.000 0.178 208 N C 0.271 175.772 175.510 -0.014 0.000 1.076 208 N CA -0.240 52.834 53.050 0.040 0.000 0.889 208 N CB 0.590 39.095 38.487 0.031 0.000 1.040 208 N HN 0.148 nan 8.380 nan 0.000 0.463 209 E N 1.390 121.559 120.200 -0.052 0.000 2.392 209 E HA 0.013 4.162 4.350 -0.335 0.000 0.256 209 E C -0.800 175.531 176.600 -0.449 0.000 1.145 209 E CA 0.152 56.311 56.400 -0.400 0.000 0.929 209 E CB 0.746 29.870 29.700 -0.960 0.000 0.998 209 E HN 0.089 nan 8.360 nan 0.000 0.442 210 D N 1.230 121.359 120.400 -0.453 0.000 2.428 210 D HA 0.163 4.602 4.640 -0.335 0.000 0.221 210 D C -1.207 174.956 176.300 -0.227 0.000 1.123 210 D CA -0.386 53.480 54.000 -0.224 0.000 0.869 210 D CB 0.116 40.843 40.800 -0.122 0.000 1.032 210 D HN 0.158 nan 8.370 nan 0.000 0.506 211 W N 3.636 125.032 121.300 0.161 0.000 2.417 211 W HA 0.463 4.923 4.660 -0.335 0.000 0.317 211 W C 0.171 176.870 176.519 0.300 0.000 1.121 211 W CA -0.944 56.550 57.345 0.248 0.000 1.208 211 W CB 1.182 30.846 29.460 0.341 0.000 1.253 211 W HN 0.072 nan 8.180 nan 0.000 0.533 212 K N 2.605 123.282 120.400 0.461 0.000 2.345 212 K HA 0.429 4.548 4.320 -0.335 0.000 0.255 212 K C -1.146 175.453 176.600 -0.001 0.000 0.934 212 K CA -1.056 55.367 56.287 0.228 0.000 0.801 212 K CB 1.790 34.342 32.500 0.087 0.000 1.137 212 K HN 0.261 nan 8.250 nan 0.000 0.424 213 L N 3.382 124.353 121.223 -0.420 0.000 2.407 213 L HA 0.198 4.337 4.340 -0.335 0.000 0.282 213 L C -0.773 175.825 176.870 -0.454 0.000 1.110 213 L CA 0.907 55.184 54.840 -0.937 0.000 0.863 213 L CB -0.439 40.821 42.059 -1.331 0.000 1.207 213 L HN 0.628 nan 8.230 nan 0.000 0.454 214 E N 4.083 124.084 120.200 -0.333 0.000 2.393 214 E HA 0.507 4.656 4.350 -0.335 0.000 0.265 214 E C -1.027 175.472 176.600 -0.168 0.000 0.941 214 E CA -1.203 55.083 56.400 -0.190 0.000 0.801 214 E CB 1.702 31.337 29.700 -0.107 0.000 1.313 214 E HN 0.333 nan 8.360 nan 0.000 0.435 215 K N 1.726 122.053 120.400 -0.122 0.000 2.159 215 K HA 0.260 4.379 4.320 -0.335 0.000 0.266 215 K C -0.443 176.106 176.600 -0.086 0.000 0.975 215 K CA -0.525 55.698 56.287 -0.105 0.000 0.865 215 K CB 1.113 33.556 32.500 -0.095 0.000 1.087 215 K HN 0.509 nan 8.250 nan 0.000 0.446 216 N N 0.253 118.898 118.700 -0.091 0.000 2.448 216 N HA 0.080 4.619 4.740 -0.335 0.000 0.274 216 N C 0.156 175.616 175.510 -0.083 0.000 1.239 216 N CA -0.374 52.628 53.050 -0.079 0.000 0.982 216 N CB 0.366 38.804 38.487 -0.083 0.000 1.199 216 N HN 0.277 nan 8.380 nan 0.000 0.576 217 D N -1.271 119.086 120.400 -0.071 0.000 2.378 217 D HA 0.002 4.442 4.640 -0.335 0.000 0.222 217 D C 0.754 177.009 176.300 -0.075 0.000 0.980 217 D CA 0.813 54.775 54.000 -0.063 0.000 0.907 217 D CB -0.351 40.419 40.800 -0.048 0.000 0.899 217 D HN 0.669 nan 8.370 nan 0.000 0.527 218 A N 0.268 123.024 122.820 -0.106 0.000 2.345 218 A HA 0.119 4.238 4.320 -0.335 0.000 0.225 218 A C 0.877 178.385 177.584 -0.127 0.000 1.243 218 A CA -0.039 51.927 52.037 -0.119 0.000 0.875 218 A CB -0.190 18.716 19.000 -0.156 0.000 0.929 218 A HN 0.097 nan 8.150 nan 0.000 0.502 219 N N -0.157 118.475 118.700 -0.114 0.000 2.776 219 N HA -0.133 4.406 4.740 -0.335 0.000 0.250 219 N C -1.169 174.265 175.510 -0.127 0.000 1.112 219 N CA 0.892 53.880 53.050 -0.103 0.000 0.733 219 N CB -1.682 36.757 38.487 -0.080 0.000 1.097 219 N HN 0.539 nan 8.380 nan 0.000 0.558 220 N N 0.911 119.503 118.700 -0.179 0.000 2.405 220 N HA 0.240 4.780 4.740 -0.335 0.000 0.299 220 N C -0.505 174.929 175.510 -0.127 0.000 1.075 220 N CA -0.327 52.601 53.050 -0.203 0.000 0.884 220 N CB 0.952 39.151 38.487 -0.479 0.000 1.194 220 N HN 0.231 nan 8.380 nan 0.000 0.491 221 E N 1.009 121.169 120.200 -0.066 0.000 2.354 221 E HA 0.150 4.299 4.350 -0.335 0.000 0.269 221 E C -0.188 176.419 176.600 0.011 0.000 1.036 221 E CA -0.200 56.145 56.400 -0.091 0.000 0.876 221 E CB 0.833 30.441 29.700 -0.152 0.000 1.009 221 E HN 0.492 nan 8.360 nan 0.000 0.416 222 Q N 1.501 121.247 119.800 -0.089 0.000 2.435 222 Q HA 0.338 4.477 4.340 -0.335 0.000 0.282 222 Q C -1.556 174.343 176.000 -0.167 0.000 1.020 222 Q CA -1.016 54.783 55.803 -0.006 0.000 0.820 222 Q CB 0.789 29.633 28.738 0.176 0.000 1.436 222 Q HN 0.397 nan 8.270 nan 0.000 0.395 223 W N 1.656 122.929 121.300 -0.045 0.000 2.322 223 W HA 0.420 4.879 4.660 -0.335 0.000 0.307 223 W C -0.530 176.136 176.519 0.245 0.000 1.220 223 W CA 0.334 57.670 57.345 -0.015 0.000 1.210 223 W CB 0.953 30.245 29.460 -0.279 0.000 1.223 223 W HN 0.448 nan 8.180 nan 0.000 0.511 224 D N 1.268 121.968 120.400 0.500 0.000 2.457 224 D HA 0.385 4.825 4.640 -0.335 0.000 0.240 224 D C -0.671 175.812 176.300 0.306 0.000 1.041 224 D CA -0.575 53.666 54.000 0.403 0.000 0.861 224 D CB 2.106 42.995 40.800 0.148 0.000 1.394 224 D HN 0.208 nan 8.370 nan 0.000 0.473 225 S N 0.071 115.795 115.700 0.041 0.000 2.536 225 S HA 0.236 4.506 4.470 -0.335 0.000 0.298 225 S C 0.861 175.299 174.600 -0.269 0.000 1.083 225 S CA -0.743 57.257 58.200 -0.333 0.000 0.995 225 S CB 2.526 65.209 63.200 -0.861 0.000 1.058 225 S HN 0.402 nan 8.310 nan 0.000 0.488 226 K N 1.749 121.985 120.400 -0.272 0.000 2.211 226 K HA -0.062 4.057 4.320 -0.335 0.000 0.204 226 K C 1.261 177.689 176.600 -0.287 0.000 1.047 226 K CA 1.546 57.702 56.287 -0.219 0.000 0.935 226 K CB -0.611 31.782 32.500 -0.178 0.000 0.728 226 K HN 0.629 nan 8.250 nan 0.000 0.452 227 S N -0.302 115.125 115.700 -0.455 0.000 2.547 227 S HA 0.025 4.294 4.470 -0.335 0.000 0.235 227 S C 1.087 175.280 174.600 -0.679 0.000 0.980 227 S CA 0.858 58.671 58.200 -0.645 0.000 0.941 227 S CB -0.010 62.538 63.200 -1.086 0.000 0.763 227 S HN 0.666 nan 8.310 nan 0.000 0.532 228 G N 0.181 108.718 108.800 -0.439 0.000 2.141 228 G HA2 -0.230 3.530 3.960 -0.335 0.000 0.231 228 G HA3 -0.230 3.530 3.960 -0.335 0.000 0.231 228 G C -0.180 174.693 174.900 -0.045 0.000 0.984 228 G CA -0.132 44.839 45.100 -0.214 0.000 0.660 228 G HN 0.420 nan 8.290 nan 0.000 0.525 229 Y N -0.333 119.963 120.300 -0.007 0.000 2.458 229 Y HA 0.844 5.193 4.550 -0.334 0.000 0.322 229 Y C 0.619 176.671 175.900 0.253 0.000 1.259 229 Y CA -1.315 56.846 58.100 0.101 0.000 1.302 229 Y CB 1.065 39.625 38.460 0.167 0.000 1.314 229 Y HN 0.439 nan 8.280 nan 0.000 0.509 230 M N 0.782 120.633 119.600 0.419 0.000 2.575 230 M HA 0.785 5.064 4.480 -0.335 0.000 0.284 230 M C -1.695 174.651 176.300 0.077 0.000 1.253 230 M CA -0.805 54.674 55.300 0.297 0.000 0.861 230 M CB 2.510 35.129 32.600 0.032 0.000 1.733 230 M HN 0.300 nan 8.290 nan 0.000 0.462 231 M N 2.725 122.325 119.600 0.001 0.000 2.393 231 M HA 0.546 4.825 4.480 -0.335 0.000 0.299 231 M C -1.247 175.117 176.300 0.105 0.000 1.103 231 M CA -0.487 54.790 55.300 -0.037 0.000 0.910 231 M CB 2.131 34.484 32.600 -0.411 0.000 1.659 231 M HN 0.898 nan 8.290 nan 0.000 0.445 232 L N 3.704 125.014 121.223 0.145 0.000 2.467 232 L HA 0.106 4.245 4.340 -0.335 0.000 0.270 232 L C -1.221 175.755 176.870 0.178 0.000 1.205 232 L CA -1.303 53.560 54.840 0.038 0.000 0.828 232 L CB 0.034 42.072 42.059 -0.036 0.000 1.101 232 L HN 0.437 nan 8.230 nan 0.000 0.479 233 P HA -0.206 nan 4.420 nan 0.000 0.216 233 P C 1.452 178.888 177.300 0.226 0.000 1.154 233 P CA 1.765 65.042 63.100 0.295 0.000 0.865 233 P CB -0.044 31.775 31.700 0.199 0.000 0.789 234 T N -4.066 110.578 114.554 0.149 0.000 2.904 234 T HA -0.107 4.042 4.350 -0.335 0.000 0.267 234 T C 1.417 176.199 174.700 0.137 0.000 1.059 234 T CA 1.148 63.344 62.100 0.160 0.000 1.137 234 T CB -0.947 68.018 68.868 0.162 0.000 0.879 234 T HN 0.048 nan 8.240 nan 0.000 0.467 235 D N 0.546 121.037 120.400 0.151 0.000 2.097 235 D HA -0.082 4.358 4.640 -0.335 0.000 0.195 235 D C 1.717 178.010 176.300 -0.012 0.000 0.989 235 D CA 1.150 55.248 54.000 0.163 0.000 0.827 235 D CB -0.574 40.397 40.800 0.285 0.000 0.966 235 D HN 0.464 nan 8.370 nan 0.000 0.456 236 Y N 1.849 122.025 120.300 -0.207 0.000 2.333 236 Y HA -0.222 4.127 4.550 -0.335 0.000 0.290 236 Y C 2.422 178.152 175.900 -0.283 0.000 1.144 236 Y CA 1.564 59.383 58.100 -0.469 0.000 1.228 236 Y CB -0.115 37.813 38.460 -0.886 0.000 0.985 236 Y HN -0.038 nan 8.280 nan 0.000 0.542 237 S N -0.451 115.261 115.700 0.020 0.000 2.469 237 S HA -0.166 4.104 4.470 -0.335 0.000 0.238 237 S C 1.737 176.367 174.600 0.050 0.000 0.998 237 S CA 1.214 59.459 58.200 0.074 0.000 0.957 237 S CB -0.910 62.403 63.200 0.189 0.000 0.764 237 S HN 0.555 nan 8.310 nan 0.000 0.514 238 L N 0.954 122.147 121.223 -0.050 0.000 2.376 238 L HA 0.149 4.289 4.340 -0.335 0.000 0.219 238 L C 2.224 179.062 176.870 -0.053 0.000 1.133 238 L CA 1.007 55.829 54.840 -0.031 0.000 0.816 238 L CB -0.650 41.349 42.059 -0.101 0.000 0.933 238 L HN 0.541 nan 8.230 nan 0.000 0.449 239 I N -5.043 115.371 120.570 -0.259 0.000 4.057 239 I HA 0.035 4.004 4.170 -0.335 0.000 0.334 239 I C 1.933 177.904 176.117 -0.244 0.000 1.308 239 I CA 0.182 61.311 61.300 -0.285 0.000 1.125 239 I CB 0.021 37.744 38.000 -0.461 0.000 1.034 239 I HN 0.108 nan 8.210 nan 0.000 0.401 240 Q N 1.347 121.031 119.800 -0.194 0.000 2.163 240 Q HA 0.028 4.167 4.340 -0.335 0.000 0.198 240 Q C 0.609 176.610 176.000 0.001 0.000 0.954 240 Q CA 0.708 56.469 55.803 -0.070 0.000 0.851 240 Q CB 0.180 28.926 28.738 0.014 0.000 0.928 240 Q HN 0.517 nan 8.270 nan 0.000 0.459 241 D N 0.979 121.409 120.400 0.049 0.000 2.312 241 D HA 0.019 4.458 4.640 -0.335 0.000 0.252 241 D C -1.748 174.549 176.300 -0.005 0.000 1.150 241 D CA -1.933 52.080 54.000 0.023 0.000 0.870 241 D CB 1.549 42.359 40.800 0.016 0.000 1.153 241 D HN -0.045 nan 8.370 nan 0.000 0.457 242 P HA -0.112 nan 4.420 nan 0.000 0.218 242 P C 0.837 178.111 177.300 -0.043 0.000 1.149 242 P CA 1.000 64.079 63.100 -0.035 0.000 0.817 242 P CB 0.572 32.251 31.700 -0.035 0.000 0.785 243 K N -1.231 119.116 120.400 -0.088 0.000 2.062 243 K HA -0.077 4.043 4.320 -0.335 0.000 0.205 243 K C 2.288 178.883 176.600 -0.010 0.000 1.051 243 K CA 1.121 57.351 56.287 -0.095 0.000 0.941 243 K CB -0.853 31.540 32.500 -0.178 0.000 0.719 243 K HN 0.038 nan 8.250 nan 0.000 0.440 244 Y N 0.636 120.920 120.300 -0.026 0.000 2.145 244 Y HA -0.146 4.203 4.550 -0.335 0.000 0.286 244 Y C 2.051 177.919 175.900 -0.053 0.000 1.145 244 Y CA 0.518 58.602 58.100 -0.027 0.000 1.148 244 Y CB -0.859 37.598 38.460 -0.005 0.000 0.981 244 Y HN -0.017 nan 8.280 nan 0.000 0.507 245 L N 0.199 121.486 121.223 0.106 0.000 2.081 245 L HA -0.227 3.912 4.340 -0.335 0.000 0.212 245 L C 2.322 179.177 176.870 -0.024 0.000 1.080 245 L CA 2.378 57.223 54.840 0.009 0.000 0.754 245 L CB -1.003 41.040 42.059 -0.026 0.000 0.893 245 L HN 0.238 nan 8.230 nan 0.000 0.433 246 S N -1.240 114.441 115.700 -0.031 0.000 2.453 246 S HA -0.057 4.212 4.470 -0.335 0.000 0.231 246 S C 1.924 176.451 174.600 -0.121 0.000 1.005 246 S CA 1.270 59.431 58.200 -0.066 0.000 0.949 246 S CB -0.772 62.393 63.200 -0.058 0.000 0.774 246 S HN 0.548 nan 8.310 nan 0.000 0.510 247 I N 1.175 121.669 120.570 -0.128 0.000 2.584 247 I HA -0.031 3.938 4.170 -0.335 0.000 0.255 247 I C 2.267 178.157 176.117 -0.377 0.000 1.145 247 I CA 0.356 61.474 61.300 -0.304 0.000 1.462 247 I CB -0.397 37.465 38.000 -0.231 0.000 1.102 247 I HN 0.132 nan 8.210 nan 0.000 0.433 248 V N 1.316 121.151 119.914 -0.133 0.000 2.287 248 V HA -0.316 3.603 4.120 -0.335 0.000 0.248 248 V C 2.461 178.493 176.094 -0.105 0.000 1.053 248 V CA 1.993 64.272 62.300 -0.034 0.000 1.027 248 V CB -0.687 31.180 31.823 0.074 0.000 0.646 248 V HN 0.388 nan 8.190 nan 0.000 0.447 249 K N -0.317 120.023 120.400 -0.099 0.000 2.097 249 K HA -0.226 3.893 4.320 -0.335 0.000 0.206 249 K C 2.226 178.758 176.600 -0.115 0.000 1.049 249 K CA 1.650 57.889 56.287 -0.081 0.000 0.933 249 K CB -0.187 32.275 32.500 -0.064 0.000 0.717 249 K HN 0.569 nan 8.250 nan 0.000 0.442 250 E N 0.066 120.145 120.200 -0.201 0.000 2.031 250 E HA -0.206 3.943 4.350 -0.335 0.000 0.193 250 E C 1.572 178.084 176.600 -0.147 0.000 0.994 250 E CA 1.296 57.571 56.400 -0.209 0.000 0.800 250 E CB 0.005 29.504 29.700 -0.334 0.000 0.752 250 E HN 0.305 nan 8.360 nan 0.000 0.447 251 Y N -0.130 120.000 120.300 -0.283 0.000 2.373 251 Y HA 0.060 4.410 4.550 -0.333 0.000 0.293 251 Y C 2.168 177.871 175.900 -0.329 0.000 1.129 251 Y CA 0.617 58.463 58.100 -0.423 0.000 1.226 251 Y CB -0.780 37.034 38.460 -1.078 0.000 1.000 251 Y HN 0.149 nan 8.280 nan 0.000 0.549 252 A N -0.119 122.652 122.820 -0.082 0.000 2.067 252 A HA -0.117 4.002 4.320 -0.335 0.000 0.219 252 A C 1.764 179.363 177.584 0.025 0.000 1.158 252 A CA 1.385 53.440 52.037 0.028 0.000 0.661 252 A CB -0.368 18.664 19.000 0.054 0.000 0.801 252 A HN 0.382 nan 8.150 nan 0.000 0.452 253 N N -0.399 118.306 118.700 0.009 0.000 2.203 253 N HA 0.050 4.589 4.740 -0.335 0.000 0.207 253 N C -0.967 174.560 175.510 0.029 0.000 1.130 253 N CA 0.234 53.292 53.050 0.013 0.000 0.861 253 N CB 0.777 39.262 38.487 -0.004 0.000 1.005 253 N HN 0.331 nan 8.380 nan 0.000 0.507 254 D N 0.501 120.937 120.400 0.059 0.000 2.351 254 D HA 0.122 4.561 4.640 -0.335 0.000 0.235 254 D C 0.705 177.080 176.300 0.127 0.000 1.331 254 D CA -0.159 53.888 54.000 0.079 0.000 0.959 254 D CB 0.735 41.587 40.800 0.088 0.000 1.432 254 D HN -0.115 nan 8.370 nan 0.000 0.544 255 Q N 0.987 120.830 119.800 0.071 0.000 2.096 255 Q HA -0.170 3.969 4.340 -0.335 0.000 0.204 255 Q C 0.876 176.874 176.000 -0.004 0.000 0.982 255 Q CA 1.609 57.443 55.803 0.052 0.000 0.850 255 Q CB 0.228 28.901 28.738 -0.108 0.000 0.901 255 Q HN 0.431 nan 8.270 nan 0.000 0.422 256 D N 0.479 120.857 120.400 -0.036 0.000 2.149 256 D HA -0.162 4.277 4.640 -0.335 0.000 0.201 256 D C 1.793 178.153 176.300 0.100 0.000 0.972 256 D CA 1.028 55.014 54.000 -0.023 0.000 0.835 256 D CB 0.113 40.899 40.800 -0.023 0.000 0.966 256 D HN -0.069 nan 8.370 nan 0.000 0.476 257 K N -0.429 120.054 120.400 0.139 0.000 2.057 257 K HA -0.120 4.000 4.320 -0.335 0.000 0.207 257 K C 1.889 178.620 176.600 0.218 0.000 1.049 257 K CA 1.025 57.426 56.287 0.190 0.000 0.931 257 K CB -0.887 31.747 32.500 0.223 0.000 0.714 257 K HN 0.200 nan 8.250 nan 0.000 0.440 258 F N 0.222 120.191 119.950 0.032 0.000 2.134 258 F HA -0.115 4.213 4.527 -0.331 0.000 0.299 258 F C 1.604 177.451 175.800 0.077 0.000 1.097 258 F CA 1.295 59.119 58.000 -0.294 0.000 1.264 258 F CB -0.593 38.261 39.000 -0.244 0.000 1.001 258 F HN 0.002 nan 8.300 nan 0.000 0.479 259 F N 1.284 121.060 119.950 -0.290 0.000 2.095 259 F HA -0.155 4.171 4.527 -0.336 0.000 0.298 259 F C 2.408 178.090 175.800 -0.196 0.000 1.104 259 F CA 1.739 59.549 58.000 -0.316 0.000 1.232 259 F CB -1.048 37.877 39.000 -0.126 0.000 0.987 259 F HN -0.031 nan 8.300 nan 0.000 0.475 260 K N -0.308 120.145 120.400 0.088 0.000 2.057 260 K HA -0.161 3.958 4.320 -0.335 0.000 0.206 260 K C 1.711 178.310 176.600 -0.002 0.000 1.050 260 K CA 1.578 57.887 56.287 0.036 0.000 0.935 260 K CB -0.296 32.239 32.500 0.058 0.000 0.715 260 K HN 0.112 nan 8.250 nan 0.000 0.439 261 D N 0.369 120.772 120.400 0.006 0.000 2.117 261 D HA -0.148 4.291 4.640 -0.335 0.000 0.198 261 D C 1.573 177.851 176.300 -0.036 0.000 0.982 261 D CA 0.814 54.827 54.000 0.021 0.000 0.828 261 D CB -0.183 40.686 40.800 0.116 0.000 0.967 261 D HN 0.074 nan 8.370 nan 0.000 0.464 262 F N 1.065 120.847 119.950 -0.279 0.000 2.146 262 F HA -0.172 4.154 4.527 -0.335 0.000 0.298 262 F C 2.473 178.174 175.800 -0.166 0.000 1.096 262 F CA 1.454 59.284 58.000 -0.282 0.000 1.275 262 F CB -0.393 38.274 39.000 -0.556 0.000 1.008 262 F HN -0.138 nan 8.300 nan 0.000 0.480 263 S N 0.148 115.733 115.700 -0.191 0.000 2.370 263 S HA -0.228 4.041 4.470 -0.335 0.000 0.226 263 S C 2.162 176.650 174.600 -0.187 0.000 1.033 263 S CA 1.652 59.733 58.200 -0.199 0.000 1.011 263 S CB -0.406 62.736 63.200 -0.097 0.000 0.852 263 S HN 0.488 nan 8.310 nan 0.000 0.457 264 K N 0.666 120.984 120.400 -0.136 0.000 2.009 264 K HA -0.063 4.056 4.320 -0.335 0.000 0.210 264 K C 2.442 178.967 176.600 -0.125 0.000 1.049 264 K CA 1.407 57.632 56.287 -0.104 0.000 0.929 264 K CB -0.493 31.973 32.500 -0.057 0.000 0.714 264 K HN 0.459 nan 8.250 nan 0.000 0.440 265 A N 0.624 123.356 122.820 -0.148 0.000 1.969 265 A HA -0.138 3.982 4.320 -0.335 0.000 0.218 265 A C 1.931 179.428 177.584 -0.144 0.000 1.169 265 A CA 0.956 52.921 52.037 -0.121 0.000 0.635 265 A CB -0.507 18.441 19.000 -0.088 0.000 0.810 265 A HN 0.283 nan 8.150 nan 0.000 0.445 266 F N 0.736 120.357 119.950 -0.548 0.000 2.163 266 F HA -0.064 4.261 4.527 -0.336 0.000 0.297 266 F C 2.201 177.867 175.800 -0.224 0.000 1.094 266 F CA 1.623 59.318 58.000 -0.509 0.000 1.290 266 F CB -0.369 38.070 39.000 -0.934 0.000 1.017 266 F HN 0.471 nan 8.300 nan 0.000 0.483 267 E N 0.270 120.368 120.200 -0.171 0.000 2.077 267 E HA -0.285 3.864 4.350 -0.335 0.000 0.193 267 E C 2.345 178.840 176.600 -0.175 0.000 0.989 267 E CA 1.445 57.741 56.400 -0.174 0.000 0.800 267 E CB -0.248 29.376 29.700 -0.126 0.000 0.746 267 E HN 0.415 nan 8.360 nan 0.000 0.452 268 K N 0.371 120.688 120.400 -0.139 0.000 2.026 268 K HA -0.201 3.919 4.320 -0.335 0.000 0.208 268 K C 2.341 178.867 176.600 -0.123 0.000 1.048 268 K CA 1.380 57.599 56.287 -0.114 0.000 0.929 268 K CB -0.266 32.192 32.500 -0.069 0.000 0.713 268 K HN 0.192 nan 8.250 nan 0.000 0.439 269 L N 1.465 122.636 121.223 -0.085 0.000 2.012 269 L HA -0.165 3.975 4.340 -0.335 0.000 0.210 269 L C 2.005 178.815 176.870 -0.100 0.000 1.073 269 L CA 1.636 56.462 54.840 -0.022 0.000 0.748 269 L CB -0.298 41.815 42.059 0.090 0.000 0.891 269 L HN 0.256 nan 8.230 nan 0.000 0.431 270 L N -1.014 120.089 121.223 -0.200 0.000 2.275 270 L HA -0.132 4.007 4.340 -0.335 0.000 0.215 270 L C 2.044 178.841 176.870 -0.122 0.000 1.119 270 L CA 1.015 55.753 54.840 -0.170 0.000 0.790 270 L CB -0.364 41.554 42.059 -0.234 0.000 0.919 270 L HN 0.398 nan 8.230 nan 0.000 0.443 271 E N -1.126 118.986 120.200 -0.146 0.000 2.476 271 E HA 0.045 4.194 4.350 -0.335 0.000 0.199 271 E C 0.068 176.527 176.600 -0.235 0.000 1.021 271 E CA -0.389 55.955 56.400 -0.092 0.000 0.907 271 E CB 0.380 30.071 29.700 -0.016 0.000 0.974 271 E HN 0.335 nan 8.360 nan 0.000 0.489 272 N N 0.854 119.290 118.700 -0.440 0.000 2.357 272 N HA -0.051 4.489 4.740 -0.335 0.000 0.257 272 N C 0.919 175.773 175.510 -1.095 0.000 1.250 272 N CA 1.503 53.959 53.050 -0.990 0.000 0.862 272 N CB 1.012 38.582 38.487 -1.528 0.000 1.066 272 N HN 0.364 nan 8.380 nan 0.000 0.468 273 G N 1.467 109.726 108.800 -0.901 0.000 2.195 273 G HA2 -0.250 3.509 3.960 -0.335 0.000 0.246 273 G HA3 -0.250 3.509 3.960 -0.335 0.000 0.246 273 G C 0.073 174.873 174.900 -0.167 0.000 0.984 273 G CA -0.195 44.732 45.100 -0.289 0.000 0.633 273 G HN 0.544 nan 8.290 nan 0.000 0.525 274 I N 2.011 122.424 120.570 -0.262 0.000 2.354 274 I HA 0.405 4.374 4.170 -0.335 0.000 0.292 274 I C 0.107 175.970 176.117 -0.423 0.000 0.989 274 I CA -0.645 60.430 61.300 -0.375 0.000 1.188 274 I CB 1.894 39.607 38.000 -0.478 0.000 1.342 274 I HN -0.029 nan 8.210 nan 0.000 0.457 275 T N 6.298 120.606 114.554 -0.411 0.000 2.743 275 T HA 0.433 4.582 4.350 -0.335 0.000 0.293 275 T C -0.461 174.006 174.700 -0.388 0.000 0.945 275 T CA -0.153 61.781 62.100 -0.277 0.000 1.030 275 T CB 0.113 68.880 68.868 -0.168 0.000 0.912 275 T HN 0.115 nan 8.240 nan 0.000 0.483 276 F N 4.403 124.309 119.950 -0.073 0.000 2.385 276 F HA 0.381 4.710 4.527 -0.329 0.000 0.360 276 F C -1.694 174.068 175.800 -0.063 0.000 1.122 276 F CA -2.545 55.407 58.000 -0.079 0.000 1.090 276 F CB 0.553 39.480 39.000 -0.121 0.000 1.150 276 F HN 0.356 nan 8.300 nan 0.000 0.472 277 P HA 0.005 nan 4.420 nan 0.000 0.267 277 P C 0.752 178.080 177.300 0.046 0.000 1.201 277 P CA -0.248 62.881 63.100 0.048 0.000 0.775 277 P CB 0.792 32.515 31.700 0.037 0.000 0.854 278 K N 1.702 122.115 120.400 0.022 0.000 2.211 278 K HA -0.160 3.959 4.320 -0.335 0.000 0.204 278 K C 0.906 177.505 176.600 -0.001 0.000 1.047 278 K CA 1.757 58.047 56.287 0.006 0.000 0.935 278 K CB -0.591 31.909 32.500 -0.000 0.000 0.728 278 K HN 0.640 nan 8.250 nan 0.000 0.452 279 D N -0.752 119.652 120.400 0.008 0.000 2.339 279 D HA 0.064 4.504 4.640 -0.335 0.000 0.217 279 D C 0.380 176.685 176.300 0.008 0.000 1.050 279 D CA -0.151 53.853 54.000 0.006 0.000 0.856 279 D CB -0.162 40.646 40.800 0.013 0.000 0.922 279 D HN -0.010 nan 8.370 nan 0.000 0.518 280 A N 1.121 123.948 122.820 0.013 0.000 2.507 280 A HA 0.392 4.511 4.320 -0.335 0.000 0.235 280 A C -1.941 175.611 177.584 -0.053 0.000 1.070 280 A CA -0.821 51.220 52.037 0.007 0.000 0.768 280 A CB -0.409 18.626 19.000 0.058 0.000 1.011 280 A HN 0.120 nan 8.150 nan 0.000 0.502 281 P HA 0.193 nan 4.420 nan 0.000 0.269 281 P C -0.015 177.120 177.300 -0.276 0.000 1.215 281 P CA -0.161 62.862 63.100 -0.128 0.000 0.780 281 P CB 0.439 32.080 31.700 -0.099 0.000 0.898 282 S N 2.359 117.909 115.700 -0.250 0.000 2.589 282 S HA 0.196 4.465 4.470 -0.335 0.000 0.265 282 S C -2.083 172.213 174.600 -0.506 0.000 1.342 282 S CA -0.599 57.417 58.200 -0.307 0.000 1.005 282 S CB -0.785 62.298 63.200 -0.194 0.000 0.909 282 S HN 0.393 nan 8.310 nan 0.000 0.555 283 P HA 0.126 nan 4.420 nan 0.000 0.266 283 P C -0.803 176.272 177.300 -0.374 0.000 1.195 283 P CA 0.069 62.859 63.100 -0.517 0.000 0.768 283 P CB 0.138 31.622 31.700 -0.361 0.000 0.838 284 F N 2.443 122.285 119.950 -0.179 0.000 2.399 284 F HA 0.245 4.546 4.527 -0.377 0.000 0.342 284 F C 0.807 176.379 175.800 -0.379 0.000 1.106 284 F CA -0.456 57.402 58.000 -0.236 0.000 1.196 284 F CB 0.152 38.952 39.000 -0.334 0.000 1.163 284 F HN 0.099 nan 8.300 nan 0.000 0.547 285 I N 4.745 125.252 120.570 -0.105 0.000 2.330 285 I HA 0.209 4.178 4.170 -0.335 0.000 0.286 285 I C -0.412 175.616 176.117 -0.148 0.000 1.025 285 I CA -1.058 60.156 61.300 -0.143 0.000 1.197 285 I CB -0.198 37.761 38.000 -0.069 0.000 1.358 285 I HN 0.270 nan 8.210 nan 0.000 0.467 286 F N 5.128 125.104 119.950 0.043 0.000 2.389 286 F HA 0.322 4.655 4.527 -0.324 0.000 0.337 286 F C 1.217 176.834 175.800 -0.304 0.000 1.112 286 F CA -0.452 57.410 58.000 -0.231 0.000 1.192 286 F CB 0.526 39.076 39.000 -0.750 0.000 1.185 286 F HN 0.198 nan 8.300 nan 0.000 0.552 287 K N 1.387 121.744 120.400 -0.072 0.000 2.298 287 K HA 0.205 4.325 4.320 -0.335 0.000 0.280 287 K C 0.258 176.759 176.600 -0.164 0.000 1.032 287 K CA -0.273 55.974 56.287 -0.067 0.000 0.958 287 K CB 0.760 33.273 32.500 0.022 0.000 0.978 287 K HN 0.804 nan 8.250 nan 0.000 0.472 288 T N -0.792 113.769 114.554 0.012 0.000 2.766 288 T HA 0.164 4.314 4.350 -0.335 0.000 0.295 288 T C 1.916 176.718 174.700 0.171 0.000 1.024 288 T CA -0.604 61.606 62.100 0.183 0.000 1.018 288 T CB 0.454 69.421 68.868 0.166 0.000 1.002 288 T HN 0.431 nan 8.240 nan 0.000 0.532 289 L N 0.181 121.531 121.223 0.211 0.000 2.013 289 L HA -0.131 4.008 4.340 -0.335 0.000 0.212 289 L C 3.059 179.983 176.870 0.091 0.000 1.073 289 L CA 2.225 57.143 54.840 0.130 0.000 0.753 289 L CB -0.765 41.358 42.059 0.106 0.000 0.890 289 L HN 0.930 nan 8.230 nan 0.000 0.432 290 E N 0.645 120.899 120.200 0.090 0.000 2.118 290 E HA -0.270 3.879 4.350 -0.335 0.000 0.195 290 E C 1.896 178.533 176.600 0.062 0.000 0.992 290 E CA 1.577 58.020 56.400 0.071 0.000 0.804 290 E CB 0.032 29.775 29.700 0.072 0.000 0.741 290 E HN 0.527 nan 8.360 nan 0.000 0.458 291 E N -0.173 120.066 120.200 0.065 0.000 2.274 291 E HA -0.134 4.015 4.350 -0.335 0.000 0.194 291 E C 1.793 178.421 176.600 0.047 0.000 0.996 291 E CA 0.654 57.085 56.400 0.051 0.000 0.840 291 E CB 0.122 29.850 29.700 0.047 0.000 0.772 291 E HN 0.377 nan 8.360 nan 0.000 0.491 292 Q N -0.663 119.169 119.800 0.053 0.000 2.360 292 Q HA 0.089 4.228 4.340 -0.335 0.000 0.202 292 Q C 0.847 176.873 176.000 0.044 0.000 0.915 292 Q CA 0.328 56.160 55.803 0.048 0.000 0.943 292 Q CB 0.876 29.646 28.738 0.053 0.000 1.064 292 Q HN 0.349 nan 8.270 nan 0.000 0.511 293 G N 1.146 109.972 108.800 0.044 0.000 2.203 293 G HA2 -0.284 3.475 3.960 -0.335 0.000 0.263 293 G HA3 -0.284 3.475 3.960 -0.335 0.000 0.263 293 G C 0.052 174.976 174.900 0.040 0.000 1.012 293 G CA 0.291 45.415 45.100 0.039 0.000 0.749 293 G HN 0.238 nan 8.290 nan 0.000 0.512 294 L N 0.000 121.251 121.223 0.047 0.000 2.949 294 L HA 0.000 4.139 4.340 -0.335 0.000 0.249 294 L CA 0.000 54.867 54.840 0.045 0.000 0.813 294 L CB 0.000 42.089 42.059 0.050 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502