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 2zvr_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMKLSLVIST SDXXXXXXXF KGDLRKGMEL AKRVGYQAVE IAVRDPSIVD DATA SEQUENCE WNEVKILSEE LNLPICAIGT GQAYLADGLS LTHPNDEIRK KAIERVVKHT DATA SEQUENCE EVAGMFGALV IIGLVRGRRE GRSYEETEEL FIESMKRLLE LTEHAKFVIE DATA SEQUENCE PLNRYETDFI NTIDDALRIL RKINSNRVGI LADTFHMNIE EVNIPESLKR DATA SEQUENCE AGEKLYHFHV ADSNRWAPGC GHFDFRSVFN TLKEIGYNRY VSVECLPLPG DATA SEQUENCE GMEEAAEIAF KTLKELIIK 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.277 175.328 -0.084 0.000 0.993 0 H CA 0.000 56.013 56.048 -0.058 0.000 1.023 0 H CB 0.000 29.716 29.762 -0.077 0.000 1.292 1 M N 1.911 121.487 119.600 -0.040 0.000 2.250 1 M HA 0.242 4.715 4.480 -0.010 0.000 0.337 1 M C 0.030 176.320 176.300 -0.016 0.000 1.161 1 M CA 1.199 56.490 55.300 -0.016 0.000 1.088 1 M CB 0.738 33.417 32.600 0.132 0.000 1.639 1 M HN 0.517 nan 8.290 nan 0.000 0.447 2 K N 2.790 123.163 120.400 -0.045 0.000 2.267 2 K HA 0.691 5.005 4.320 -0.010 0.000 0.246 2 K C -1.321 175.434 176.600 0.260 0.000 0.954 2 K CA -0.719 55.583 56.287 0.025 0.000 0.824 2 K CB 1.945 34.311 32.500 -0.223 0.000 1.167 2 K HN 0.542 nan 8.250 nan 0.000 0.431 3 L N 1.783 123.204 121.223 0.331 0.000 2.307 3 L HA 0.471 4.804 4.340 -0.010 0.000 0.284 3 L C -0.362 176.878 176.870 0.617 0.000 1.023 3 L CA -0.496 54.604 54.840 0.433 0.000 0.810 3 L CB 1.740 43.953 42.059 0.257 0.000 1.231 3 L HN 0.762 nan 8.230 nan 0.000 0.423 4 S N 2.881 118.920 115.700 0.565 0.000 2.599 4 S HA 0.778 5.242 4.470 -0.010 0.000 0.287 4 S C -1.065 173.531 174.600 -0.007 0.000 1.105 4 S CA -0.857 57.533 58.200 0.317 0.000 0.899 4 S CB 2.519 65.793 63.200 0.124 0.000 1.100 4 S HN 0.409 nan 8.310 nan 0.000 0.482 5 L N 1.867 122.859 121.223 -0.386 0.000 2.341 5 L HA 0.696 5.029 4.340 -0.010 0.000 0.278 5 L C -1.130 175.564 176.870 -0.294 0.000 1.005 5 L CA -0.642 53.826 54.840 -0.619 0.000 0.818 5 L CB 1.790 43.158 42.059 -1.152 0.000 1.259 5 L HN 0.661 nan 8.230 nan 0.000 0.418 6 V N 6.299 126.080 119.914 -0.222 0.000 2.488 6 V HA 0.315 4.429 4.120 -0.010 0.000 0.277 6 V C 0.328 176.328 176.094 -0.155 0.000 1.046 6 V CA -0.265 61.945 62.300 -0.150 0.000 0.986 6 V CB 0.881 32.608 31.823 -0.159 0.000 0.989 6 V HN 0.693 nan 8.190 nan 0.000 0.475 7 I N 2.057 122.551 120.570 -0.127 0.000 2.378 7 I HA 0.613 4.776 4.170 -0.010 0.000 0.291 7 I C 0.155 176.211 176.117 -0.103 0.000 0.992 7 I CA -0.284 60.939 61.300 -0.129 0.000 1.154 7 I CB 1.829 39.743 38.000 -0.144 0.000 1.315 7 I HN 0.502 nan 8.210 nan 0.000 0.448 8 S N 4.714 120.356 115.700 -0.097 0.000 2.528 8 S HA 0.479 4.943 4.470 -0.010 0.000 0.277 8 S C 0.088 174.633 174.600 -0.092 0.000 1.297 8 S CA -0.102 58.054 58.200 -0.072 0.000 1.052 8 S CB 0.197 63.358 63.200 -0.065 0.000 0.917 8 S HN 0.857 nan 8.310 nan 0.000 0.492 9 T N 2.111 116.628 114.554 -0.062 0.000 2.886 9 T HA 0.563 4.906 4.350 -0.010 0.000 0.292 9 T C -0.257 174.463 174.700 0.032 0.000 1.012 9 T CA -0.840 61.200 62.100 -0.100 0.000 0.982 9 T CB 1.272 69.981 68.868 -0.266 0.000 1.018 9 T HN 0.445 nan 8.240 nan 0.000 0.451 10 S N 2.394 118.112 115.700 0.029 0.000 2.579 10 S HA 0.210 4.674 4.470 -0.010 0.000 0.275 10 S C 0.388 175.088 174.600 0.167 0.000 1.345 10 S CA -0.465 57.780 58.200 0.075 0.000 1.031 10 S CB 0.475 63.702 63.200 0.045 0.000 0.892 10 S HN 0.934 nan 8.310 nan 0.000 0.529 20 K N 1.285 121.760 120.400 0.126 0.000 2.034 20 K HA -0.116 4.198 4.320 -0.010 0.000 0.214 20 K C 2.056 178.588 176.600 -0.113 0.000 1.051 20 K CA 1.910 58.192 56.287 -0.008 0.000 0.931 20 K CB -1.109 31.416 32.500 0.041 0.000 0.715 20 K HN 0.486 nan 8.250 nan 0.000 0.446 21 G N 2.317 111.069 108.800 -0.080 0.000 2.491 21 G HA2 -0.308 3.646 3.960 -0.010 0.000 0.218 21 G HA3 -0.308 3.646 3.960 -0.010 0.000 0.218 21 G C 1.115 175.942 174.900 -0.121 0.000 1.180 21 G CA 1.455 46.506 45.100 -0.082 0.000 0.774 21 G HN 0.227 nan 8.290 nan 0.000 0.562 22 D N 0.034 120.337 120.400 -0.161 0.000 2.117 22 D HA -0.089 4.545 4.640 -0.010 0.000 0.197 22 D C 2.418 178.571 176.300 -0.245 0.000 0.987 22 D CA 0.671 54.559 54.000 -0.187 0.000 0.829 22 D CB -0.418 40.262 40.800 -0.200 0.000 0.961 22 D HN 0.230 nan 8.370 nan 0.000 0.460 23 L N 1.116 122.114 121.223 -0.374 0.000 1.994 23 L HA -0.145 4.189 4.340 -0.010 0.000 0.208 23 L C 2.415 179.164 176.870 -0.202 0.000 1.071 23 L CA 1.744 56.360 54.840 -0.374 0.000 0.745 23 L CB -0.471 41.264 42.059 -0.540 0.000 0.892 23 L HN -0.132 nan 8.230 nan 0.000 0.431 24 R N -0.438 119.970 120.500 -0.153 0.000 2.083 24 R HA -0.205 4.129 4.340 -0.010 0.000 0.237 24 R C 2.321 178.572 176.300 -0.081 0.000 1.137 24 R CA 1.993 58.039 56.100 -0.090 0.000 0.951 24 R CB -0.201 30.061 30.300 -0.064 0.000 0.851 24 R HN 0.352 nan 8.270 nan 0.000 0.434 25 K N -0.699 119.648 120.400 -0.089 0.000 2.057 25 K HA -0.080 4.234 4.320 -0.010 0.000 0.207 25 K C 2.085 178.637 176.600 -0.080 0.000 1.049 25 K CA 1.390 57.633 56.287 -0.075 0.000 0.931 25 K CB -0.285 32.170 32.500 -0.075 0.000 0.714 25 K HN 0.428 nan 8.250 nan 0.000 0.440 26 G N 1.107 109.844 108.800 -0.105 0.000 2.402 26 G HA2 -0.236 3.718 3.960 -0.010 0.000 0.216 26 G HA3 -0.236 3.718 3.960 -0.010 0.000 0.216 26 G C 1.487 176.332 174.900 -0.092 0.000 1.162 26 G CA 0.704 45.739 45.100 -0.109 0.000 0.777 26 G HN 0.122 nan 8.290 nan 0.000 0.539 27 M N 0.218 119.766 119.600 -0.086 0.000 2.175 27 M HA 0.016 4.490 4.480 -0.010 0.000 0.264 27 M C 2.454 178.736 176.300 -0.030 0.000 1.063 27 M CA 1.192 56.458 55.300 -0.056 0.000 1.119 27 M CB -0.259 32.312 32.600 -0.049 0.000 1.377 27 M HN 0.263 nan 8.290 nan 0.000 0.415 28 E N 0.433 120.612 120.200 -0.034 0.000 2.150 28 E HA -0.198 4.146 4.350 -0.010 0.000 0.193 28 E C 1.959 178.547 176.600 -0.020 0.000 0.985 28 E CA 0.972 57.359 56.400 -0.023 0.000 0.814 28 E CB -0.206 29.478 29.700 -0.027 0.000 0.752 28 E HN 0.338 nan 8.360 nan 0.000 0.466 29 L N 1.101 122.308 121.223 -0.028 0.000 2.027 29 L HA -0.090 4.244 4.340 -0.010 0.000 0.206 29 L C 2.265 179.147 176.870 0.020 0.000 1.074 29 L CA 2.006 56.835 54.840 -0.018 0.000 0.745 29 L CB -0.595 41.444 42.059 -0.032 0.000 0.898 29 L HN 0.007 nan 8.230 nan 0.000 0.433 30 A N -0.439 122.395 122.820 0.024 0.000 1.883 30 A HA -0.273 4.041 4.320 -0.010 0.000 0.217 30 A C 2.486 180.158 177.584 0.147 0.000 1.186 30 A CA 2.123 54.237 52.037 0.128 0.000 0.624 30 A CB -0.714 18.292 19.000 0.010 0.000 0.822 30 A HN 0.517 nan 8.150 nan 0.000 0.444 31 K N -0.561 119.873 120.400 0.058 0.000 2.026 31 K HA -0.192 4.122 4.320 -0.010 0.000 0.208 31 K C 2.389 178.975 176.600 -0.025 0.000 1.048 31 K CA 1.617 57.921 56.287 0.029 0.000 0.929 31 K CB -0.217 32.293 32.500 0.018 0.000 0.713 31 K HN 0.468 nan 8.250 nan 0.000 0.439 32 R N 0.370 120.849 120.500 -0.034 0.000 2.105 32 R HA -0.106 4.228 4.340 -0.010 0.000 0.239 32 R C 1.927 178.143 176.300 -0.140 0.000 1.135 32 R CA 1.420 57.479 56.100 -0.068 0.000 0.967 32 R CB -0.083 30.188 30.300 -0.049 0.000 0.861 32 R HN 0.056 nan 8.270 nan 0.000 0.442 33 V N -0.533 119.284 119.914 -0.162 0.000 2.667 33 V HA 0.072 4.186 4.120 -0.010 0.000 0.252 33 V C 1.525 177.114 176.094 -0.842 0.000 1.065 33 V CA 1.537 63.610 62.300 -0.378 0.000 1.083 33 V CB 0.268 31.969 31.823 -0.203 0.000 0.692 33 V HN 0.779 nan 8.190 nan 0.000 0.468 34 G N -2.097 106.375 108.800 -0.548 0.000 2.205 34 G HA2 -0.212 3.742 3.960 -0.010 0.000 0.180 34 G HA3 -0.212 3.742 3.960 -0.010 0.000 0.180 34 G C -0.087 174.697 174.900 -0.194 0.000 1.004 34 G CA -0.378 44.399 45.100 -0.538 0.000 0.670 34 G HN 0.372 nan 8.290 nan 0.000 0.496 35 Y N 1.190 121.480 120.300 -0.016 0.000 2.578 35 Y HA 0.310 4.854 4.550 -0.011 0.000 0.339 35 Y C 1.958 177.961 175.900 0.171 0.000 1.231 35 Y CA 1.177 59.404 58.100 0.213 0.000 1.461 35 Y CB 0.608 39.155 38.460 0.145 0.000 1.323 35 Y HN 0.227 nan 8.280 nan 0.000 0.590 36 Q N 1.675 121.708 119.800 0.388 0.000 2.408 36 Q HA 0.372 4.706 4.340 -0.010 0.000 0.205 36 Q C -0.137 176.031 176.000 0.281 0.000 0.919 36 Q CA 0.471 56.456 55.803 0.303 0.000 0.932 36 Q CB 0.510 29.437 28.738 0.316 0.000 1.058 36 Q HN 0.676 nan 8.270 nan 0.000 0.517 37 A N -0.308 122.662 122.820 0.250 0.000 2.566 37 A HA 0.613 4.927 4.320 -0.010 0.000 0.290 37 A C -1.270 176.316 177.584 0.003 0.000 1.071 37 A CA -0.734 51.346 52.037 0.073 0.000 0.658 37 A CB 0.856 19.780 19.000 -0.126 0.000 1.285 37 A HN 0.060 nan 8.150 nan 0.000 0.427 38 V N -1.904 117.966 119.914 -0.072 0.000 3.113 38 V HA 0.943 5.057 4.120 -0.010 0.000 0.316 38 V C -0.371 175.655 176.094 -0.113 0.000 1.125 38 V CA -0.589 61.650 62.300 -0.101 0.000 1.026 38 V CB 1.758 33.522 31.823 -0.098 0.000 1.080 38 V HN 1.117 nan 8.190 nan 0.000 0.444 39 E N 0.908 121.056 120.200 -0.088 0.000 2.272 39 E HA 0.712 5.056 4.350 -0.010 0.000 0.269 39 E C -1.262 175.316 176.600 -0.035 0.000 0.877 39 E CA -0.848 55.529 56.400 -0.040 0.000 0.755 39 E CB 2.331 32.064 29.700 0.054 0.000 1.192 39 E HN 0.910 nan 8.360 nan 0.000 0.422 40 I N -0.265 120.300 120.570 -0.008 0.000 3.170 40 I HA 0.957 5.120 4.170 -0.010 0.000 0.312 40 I C -1.092 175.081 176.117 0.092 0.000 1.085 40 I CA -1.172 60.150 61.300 0.037 0.000 0.999 40 I CB 2.262 40.312 38.000 0.083 0.000 1.233 40 I HN 0.491 nan 8.210 nan 0.000 0.467 41 A N 2.443 125.349 122.820 0.142 0.000 2.408 41 A HA 0.760 5.074 4.320 -0.010 0.000 0.295 41 A C -0.936 176.802 177.584 0.256 0.000 1.040 41 A CA -0.488 51.648 52.037 0.165 0.000 0.707 41 A CB 1.575 20.645 19.000 0.115 0.000 1.235 41 A HN 1.303 nan 8.150 nan 0.000 0.418 42 V N 0.842 120.944 119.914 0.313 0.000 2.760 42 V HA 0.638 4.752 4.120 -0.010 0.000 0.309 42 V C 0.895 177.211 176.094 0.369 0.000 1.077 42 V CA -0.632 61.881 62.300 0.355 0.000 0.910 42 V CB 1.561 33.647 31.823 0.438 0.000 1.008 42 V HN 1.081 nan 8.190 nan 0.000 0.424 43 R N 1.679 122.328 120.500 0.249 0.000 2.055 43 R HA 0.024 4.358 4.340 -0.010 0.000 0.228 43 R C 0.124 176.550 176.300 0.210 0.000 1.143 43 R CA 1.888 58.119 56.100 0.218 0.000 0.945 43 R CB 0.157 30.536 30.300 0.133 0.000 0.841 43 R HN 0.922 nan 8.270 nan 0.000 0.429 44 D N -1.145 119.318 120.400 0.105 0.000 2.542 44 D HA 0.238 4.872 4.640 -0.010 0.000 0.252 44 D C -2.192 174.113 176.300 0.008 0.000 1.222 44 D CA -2.440 51.568 54.000 0.013 0.000 0.895 44 D CB 2.117 42.927 40.800 0.017 0.000 1.207 44 D HN -0.099 nan 8.370 nan 0.000 0.558 45 P HA -0.099 nan 4.420 nan 0.000 0.220 45 P C 1.299 178.778 177.300 0.297 0.000 1.148 45 P CA 0.851 64.099 63.100 0.245 0.000 0.803 45 P CB 0.213 31.879 31.700 -0.057 0.000 0.782 46 S N 0.238 115.991 115.700 0.089 0.000 2.442 46 S HA -0.144 4.320 4.470 -0.010 0.000 0.236 46 S C 1.609 176.219 174.600 0.016 0.000 1.007 46 S CA 1.048 59.287 58.200 0.066 0.000 0.965 46 S CB -1.477 61.735 63.200 0.019 0.000 0.773 46 S HN 0.371 nan 8.310 nan 0.000 0.504 47 I N -0.944 119.601 120.570 -0.041 0.000 3.855 47 I HA 0.484 4.648 4.170 -0.010 0.000 0.327 47 I C -0.590 175.378 176.117 -0.248 0.000 1.359 47 I CA -0.560 60.673 61.300 -0.112 0.000 1.142 47 I CB 0.199 38.138 38.000 -0.102 0.000 1.041 47 I HN 0.002 nan 8.210 nan 0.000 0.403 48 V N 1.344 121.050 119.914 -0.346 0.000 2.604 48 V HA 0.283 4.397 4.120 -0.010 0.000 0.305 48 V C -0.528 175.155 176.094 -0.685 0.000 1.043 48 V CA -0.551 61.304 62.300 -0.741 0.000 0.888 48 V CB 2.074 33.029 31.823 -1.446 0.000 0.995 48 V HN 0.171 nan 8.190 nan 0.000 0.429 49 D N 3.189 123.287 120.400 -0.503 0.000 2.402 49 D HA 0.095 4.729 4.640 -0.010 0.000 0.235 49 D C 0.305 176.442 176.300 -0.271 0.000 1.226 49 D CA -0.139 53.708 54.000 -0.256 0.000 0.918 49 D CB 0.696 41.419 40.800 -0.128 0.000 1.043 49 D HN 0.580 nan 8.370 nan 0.000 0.506 50 W N 2.771 124.107 121.300 0.060 0.000 2.800 50 W HA 0.017 4.671 4.660 -0.011 0.000 0.249 50 W C 1.852 178.468 176.519 0.161 0.000 1.294 50 W CA -0.447 56.992 57.345 0.157 0.000 1.402 50 W CB 0.052 29.623 29.460 0.185 0.000 1.126 50 W HN 0.358 nan 8.180 nan 0.000 0.652 51 N N 0.676 119.513 118.700 0.228 0.000 2.270 51 N HA -0.121 4.612 4.740 -0.010 0.000 0.181 51 N C 1.281 176.871 175.510 0.133 0.000 1.016 51 N CA 1.255 54.392 53.050 0.145 0.000 0.870 51 N CB -0.387 38.148 38.487 0.081 0.000 0.979 51 N HN 0.406 nan 8.380 nan 0.000 0.431 52 E N 0.503 120.767 120.200 0.106 0.000 2.107 52 E HA -0.045 4.298 4.350 -0.010 0.000 0.191 52 E C 1.956 178.639 176.600 0.138 0.000 0.982 52 E CA 0.537 56.987 56.400 0.085 0.000 0.809 52 E CB 0.157 29.880 29.700 0.038 0.000 0.756 52 E HN 0.048 nan 8.360 nan 0.000 0.459 53 V N 1.613 121.655 119.914 0.213 0.000 2.343 53 V HA -0.260 3.854 4.120 -0.010 0.000 0.247 53 V C 2.332 178.675 176.094 0.414 0.000 1.051 53 V CA 1.720 64.204 62.300 0.306 0.000 1.036 53 V CB -0.366 31.737 31.823 0.466 0.000 0.654 53 V HN 0.171 nan 8.190 nan 0.000 0.451 54 K N -0.419 120.274 120.400 0.488 0.000 2.057 54 K HA -0.170 4.143 4.320 -0.010 0.000 0.207 54 K C 2.059 178.788 176.600 0.214 0.000 1.049 54 K CA 1.456 57.973 56.287 0.385 0.000 0.931 54 K CB -0.187 32.349 32.500 0.059 0.000 0.714 54 K HN 0.290 nan 8.250 nan 0.000 0.440 55 I N 1.176 121.836 120.570 0.150 0.000 2.163 55 I HA -0.271 3.893 4.170 -0.010 0.000 0.243 55 I C 2.094 178.269 176.117 0.097 0.000 1.085 55 I CA 0.868 62.225 61.300 0.096 0.000 1.347 55 I CB -0.422 37.620 38.000 0.070 0.000 1.044 55 I HN 0.197 nan 8.210 nan 0.000 0.408 56 L N -0.452 120.836 121.223 0.108 0.000 2.042 56 L HA -0.216 4.118 4.340 -0.010 0.000 0.210 56 L C 2.665 179.590 176.870 0.091 0.000 1.076 56 L CA 2.078 56.966 54.840 0.081 0.000 0.749 56 L CB -0.991 41.108 42.059 0.067 0.000 0.893 56 L HN 0.289 nan 8.230 nan 0.000 0.432 57 S N -0.849 114.938 115.700 0.144 0.000 2.368 57 S HA -0.221 4.243 4.470 -0.010 0.000 0.225 57 S C 1.853 176.525 174.600 0.120 0.000 1.030 57 S CA 1.654 59.944 58.200 0.150 0.000 0.999 57 S CB -0.287 63.077 63.200 0.273 0.000 0.844 57 S HN 0.667 nan 8.310 nan 0.000 0.459 58 E N 0.468 120.737 120.200 0.114 0.000 2.106 58 E HA -0.118 4.226 4.350 -0.010 0.000 0.192 58 E C 2.163 178.798 176.600 0.059 0.000 0.984 58 E CA 1.240 57.687 56.400 0.080 0.000 0.806 58 E CB -0.159 29.579 29.700 0.065 0.000 0.750 58 E HN 0.672 nan 8.360 nan 0.000 0.458 59 E N 0.574 120.807 120.200 0.055 0.000 2.150 59 E HA -0.116 4.228 4.350 -0.010 0.000 0.193 59 E C 1.783 178.405 176.600 0.037 0.000 0.985 59 E CA 0.716 57.140 56.400 0.040 0.000 0.814 59 E CB 0.072 29.793 29.700 0.035 0.000 0.752 59 E HN 0.263 nan 8.360 nan 0.000 0.466 60 L N 0.436 121.685 121.223 0.043 0.000 2.607 60 L HA 0.122 4.456 4.340 -0.010 0.000 0.228 60 L C 0.387 177.286 176.870 0.047 0.000 1.123 60 L CA -0.294 54.568 54.840 0.038 0.000 0.890 60 L CB -0.130 41.948 42.059 0.032 0.000 1.103 60 L HN 0.114 nan 8.230 nan 0.000 0.468 61 N N 1.375 120.109 118.700 0.057 0.000 2.727 61 N HA -0.239 4.495 4.740 -0.010 0.000 0.249 61 N C -0.815 174.741 175.510 0.077 0.000 1.048 61 N CA 0.597 53.686 53.050 0.065 0.000 0.714 61 N CB -1.153 37.367 38.487 0.055 0.000 0.959 61 N HN 0.313 nan 8.380 nan 0.000 0.544 62 L N 0.389 121.660 121.223 0.081 0.000 2.353 62 L HA 0.497 4.831 4.340 -0.010 0.000 0.270 62 L C -2.063 174.858 176.870 0.085 0.000 1.003 62 L CA -1.714 53.175 54.840 0.081 0.000 0.862 62 L CB 1.650 43.743 42.059 0.057 0.000 1.221 62 L HN 0.006 nan 8.230 nan 0.000 0.430 63 P HA 0.190 nan 4.420 nan 0.000 0.272 63 P C -0.631 176.679 177.300 0.016 0.000 1.240 63 P CA -0.075 63.088 63.100 0.104 0.000 0.791 63 P CB 0.879 32.654 31.700 0.123 0.000 0.978 64 I N 1.626 122.196 120.570 0.001 0.000 2.359 64 I HA 0.115 4.278 4.170 -0.010 0.000 0.284 64 I C 1.295 177.341 176.117 -0.118 0.000 1.018 64 I CA -0.435 60.783 61.300 -0.137 0.000 1.173 64 I CB 0.722 38.502 38.000 -0.366 0.000 1.326 64 I HN 0.518 nan 8.210 nan 0.000 0.462 65 C N 3.553 122.719 119.300 -0.224 0.000 2.495 65 C HA 0.630 5.083 4.460 -0.010 0.000 0.275 65 C C 1.000 175.861 174.990 -0.215 0.000 1.392 65 C CA 0.077 58.926 59.018 -0.281 0.000 1.766 65 C CB -1.021 26.254 27.740 -0.775 0.000 1.933 65 C HN 0.744 nan 8.230 nan 0.000 0.519 66 A N -0.028 122.683 122.820 -0.183 0.000 2.604 66 A HA 0.788 5.102 4.320 -0.010 0.000 0.295 66 A C -1.299 176.233 177.584 -0.086 0.000 1.067 66 A CA -0.474 51.456 52.037 -0.180 0.000 0.683 66 A CB 0.739 19.551 19.000 -0.313 0.000 1.281 66 A HN 0.365 nan 8.150 nan 0.000 0.407 67 I N 1.664 122.195 120.570 -0.065 0.000 2.466 67 I HA 0.513 4.677 4.170 -0.010 0.000 0.289 67 I C 0.777 176.896 176.117 0.003 0.000 1.026 67 I CA -0.646 60.647 61.300 -0.011 0.000 1.078 67 I CB 2.124 40.116 38.000 -0.014 0.000 1.249 67 I HN 0.818 nan 8.210 nan 0.000 0.429 68 G N 2.287 111.114 108.800 0.044 0.000 2.476 68 G HA2 0.461 4.415 3.960 -0.010 0.000 0.286 68 G HA3 0.461 4.415 3.960 -0.010 0.000 0.286 68 G C 0.480 175.351 174.900 -0.049 0.000 1.177 68 G CA -0.069 45.050 45.100 0.031 0.000 0.870 68 G HN 0.687 nan 8.290 nan 0.000 0.528 69 T N -2.414 112.077 114.554 -0.106 0.000 3.144 69 T HA 0.217 4.560 4.350 -0.010 0.000 0.290 69 T C 1.950 176.643 174.700 -0.011 0.000 0.966 69 T CA 0.911 62.872 62.100 -0.233 0.000 0.907 69 T CB 0.526 69.105 68.868 -0.481 0.000 1.152 69 T HN 0.675 nan 8.240 nan 0.000 0.532 70 G N 1.839 110.668 108.800 0.048 0.000 2.469 70 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.220 70 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.220 70 G C 1.567 176.564 174.900 0.163 0.000 1.136 70 G CA 0.610 45.774 45.100 0.106 0.000 0.759 70 G HN 0.425 nan 8.290 nan 0.000 0.562 71 Q N 0.267 120.153 119.800 0.142 0.000 2.291 71 Q HA 0.071 4.405 4.340 -0.010 0.000 0.205 71 Q C 2.892 178.981 176.000 0.148 0.000 0.970 71 Q CA 1.010 56.896 55.803 0.139 0.000 0.876 71 Q CB -0.457 28.358 28.738 0.127 0.000 0.935 71 Q HN 0.492 nan 8.270 nan 0.000 0.455 72 A N -0.226 122.700 122.820 0.178 0.000 2.024 72 A HA -0.210 4.103 4.320 -0.010 0.000 0.220 72 A C 1.860 179.555 177.584 0.185 0.000 1.164 72 A CA 1.361 53.510 52.037 0.185 0.000 0.643 72 A CB -0.506 18.628 19.000 0.223 0.000 0.806 72 A HN 0.435 nan 8.150 nan 0.000 0.451 73 Y N -0.169 120.177 120.300 0.077 0.000 2.205 73 Y HA 0.108 4.651 4.550 -0.010 0.000 0.292 73 Y C 1.920 177.860 175.900 0.066 0.000 1.119 73 Y CA 1.282 59.425 58.100 0.073 0.000 1.117 73 Y CB -0.392 38.108 38.460 0.066 0.000 1.037 73 Y HN 0.135 nan 8.280 nan 0.000 0.510 74 L N 0.032 121.295 121.223 0.066 0.000 2.079 74 L HA -0.246 4.088 4.340 -0.010 0.000 0.210 74 L C 2.508 179.338 176.870 -0.067 0.000 1.081 74 L CA 1.564 56.383 54.840 -0.036 0.000 0.752 74 L CB -0.744 41.376 42.059 0.101 0.000 0.896 74 L HN 0.428 nan 8.230 nan 0.000 0.433 75 A N -1.104 121.709 122.820 -0.011 0.000 1.920 75 A HA -0.046 4.268 4.320 -0.010 0.000 0.209 75 A C 1.669 179.240 177.584 -0.022 0.000 1.229 75 A CA 0.727 52.760 52.037 -0.007 0.000 0.671 75 A CB -0.063 18.954 19.000 0.029 0.000 0.886 75 A HN 0.269 nan 8.150 nan 0.000 0.461 76 D N -0.602 119.796 120.400 -0.004 0.000 2.339 76 D HA 0.241 4.875 4.640 -0.010 0.000 0.217 76 D C 1.248 177.530 176.300 -0.030 0.000 1.050 76 D CA 0.953 54.951 54.000 -0.003 0.000 0.856 76 D CB 0.152 40.971 40.800 0.033 0.000 0.922 76 D HN 0.567 nan 8.370 nan 0.000 0.518 77 G N 1.329 110.071 108.800 -0.097 0.000 2.203 77 G HA2 -0.304 3.650 3.960 -0.010 0.000 0.263 77 G HA3 -0.304 3.650 3.960 -0.010 0.000 0.263 77 G C 0.243 175.163 174.900 0.032 0.000 1.012 77 G CA 0.009 45.026 45.100 -0.137 0.000 0.749 77 G HN 0.338 nan 8.290 nan 0.000 0.512 78 L N 0.650 121.935 121.223 0.104 0.000 2.331 78 L HA 0.597 4.931 4.340 -0.010 0.000 0.278 78 L C 0.677 177.740 176.870 0.321 0.000 1.106 78 L CA 0.110 55.047 54.840 0.160 0.000 0.824 78 L CB 1.648 43.786 42.059 0.132 0.000 1.142 78 L HN 0.254 nan 8.230 nan 0.000 0.443 79 S N 2.764 118.638 115.700 0.290 0.000 2.575 79 S HA 0.433 4.897 4.470 -0.010 0.000 0.278 79 S C 0.502 175.223 174.600 0.202 0.000 1.139 79 S CA -0.757 57.620 58.200 0.294 0.000 0.954 79 S CB 1.425 64.850 63.200 0.374 0.000 1.054 79 S HN 0.610 nan 8.310 nan 0.000 0.483 80 L N 3.369 124.694 121.223 0.170 0.000 2.465 80 L HA 0.089 4.422 4.340 -0.010 0.000 0.224 80 L C 1.740 178.702 176.870 0.152 0.000 1.145 80 L CA 1.231 56.170 54.840 0.165 0.000 0.834 80 L CB -0.441 41.754 42.059 0.228 0.000 0.944 80 L HN 0.907 nan 8.230 nan 0.000 0.451 81 T N -5.925 108.699 114.554 0.118 0.000 3.252 81 T HA 0.070 4.414 4.350 -0.010 0.000 0.286 81 T C 0.564 175.274 174.700 0.018 0.000 1.013 81 T CA -0.494 61.621 62.100 0.025 0.000 0.914 81 T CB -0.314 68.474 68.868 -0.133 0.000 1.131 81 T HN 0.084 nan 8.240 nan 0.000 0.529 82 H N 3.777 122.856 119.070 0.014 0.000 3.034 82 H HA 0.108 4.659 4.556 -0.009 0.000 0.324 82 H C -1.351 173.975 175.328 -0.003 0.000 1.015 82 H CA -0.980 55.080 56.048 0.020 0.000 1.429 82 H CB 1.654 31.444 29.762 0.048 0.000 1.429 82 H HN 0.098 nan 8.280 nan 0.000 0.585 83 P HA -0.166 nan 4.420 nan 0.000 0.221 83 P C 0.416 177.806 177.300 0.150 0.000 1.145 83 P CA 0.827 63.936 63.100 0.015 0.000 0.795 83 P CB 0.339 31.992 31.700 -0.078 0.000 0.775 84 N N 1.504 120.450 118.700 0.410 0.000 2.469 84 N HA -0.003 4.731 4.740 -0.010 0.000 0.239 84 N C 0.677 176.251 175.510 0.106 0.000 1.053 84 N CA -0.146 53.031 53.050 0.212 0.000 0.937 84 N CB 0.285 38.864 38.487 0.154 0.000 1.163 84 N HN -0.119 nan 8.380 nan 0.000 0.509 85 D N 2.563 122.999 120.400 0.061 0.000 2.203 85 D HA -0.274 4.360 4.640 -0.010 0.000 0.199 85 D C 1.189 177.493 176.300 0.006 0.000 0.997 85 D CA 1.269 55.288 54.000 0.032 0.000 0.863 85 D CB 0.007 40.819 40.800 0.020 0.000 0.928 85 D HN 0.614 nan 8.370 nan 0.000 0.458 86 E N 0.861 121.054 120.200 -0.010 0.000 2.051 86 E HA -0.133 4.210 4.350 -0.010 0.000 0.192 86 E C 2.117 178.684 176.600 -0.056 0.000 0.991 86 E CA 1.123 57.506 56.400 -0.028 0.000 0.799 86 E CB -0.523 29.159 29.700 -0.031 0.000 0.748 86 E HN 0.502 nan 8.360 nan 0.000 0.449 87 I N -0.212 120.286 120.570 -0.120 0.000 2.439 87 I HA -0.152 4.012 4.170 -0.010 0.000 0.251 87 I C 2.703 178.773 176.117 -0.079 0.000 1.139 87 I CA 0.873 62.059 61.300 -0.191 0.000 1.438 87 I CB -0.271 37.388 38.000 -0.568 0.000 1.085 87 I HN 0.089 nan 8.210 nan 0.000 0.427 88 R N 1.368 121.858 120.500 -0.016 0.000 2.081 88 R HA -0.164 4.170 4.340 -0.010 0.000 0.235 88 R C 2.275 178.591 176.300 0.027 0.000 1.131 88 R CA 1.478 57.606 56.100 0.046 0.000 0.960 88 R CB 0.031 30.368 30.300 0.063 0.000 0.856 88 R HN 0.263 nan 8.270 nan 0.000 0.436 89 K N 0.049 120.454 120.400 0.009 0.000 2.057 89 K HA -0.135 4.179 4.320 -0.010 0.000 0.206 89 K C 2.049 178.657 176.600 0.013 0.000 1.050 89 K CA 1.438 57.729 56.287 0.008 0.000 0.935 89 K CB -0.026 32.475 32.500 0.001 0.000 0.715 89 K HN 0.121 nan 8.250 nan 0.000 0.439 90 K N 0.616 121.019 120.400 0.005 0.000 2.097 90 K HA -0.124 4.190 4.320 -0.010 0.000 0.206 90 K C 2.216 178.840 176.600 0.039 0.000 1.049 90 K CA 1.216 57.511 56.287 0.013 0.000 0.933 90 K CB -0.147 32.350 32.500 -0.006 0.000 0.717 90 K HN 0.135 nan 8.250 nan 0.000 0.442 91 A N 1.473 124.323 122.820 0.049 0.000 1.877 91 A HA -0.170 4.143 4.320 -0.010 0.000 0.216 91 A C 2.107 179.743 177.584 0.087 0.000 1.186 91 A CA 1.361 53.450 52.037 0.086 0.000 0.620 91 A CB -0.583 18.479 19.000 0.103 0.000 0.822 91 A HN 0.183 nan 8.150 nan 0.000 0.443 92 I N -0.548 120.057 120.570 0.058 0.000 2.226 92 I HA -0.272 3.892 4.170 -0.010 0.000 0.245 92 I C 2.495 178.648 176.117 0.061 0.000 1.100 92 I CA 1.728 63.055 61.300 0.045 0.000 1.374 92 I CB -0.409 37.600 38.000 0.015 0.000 1.057 92 I HN 0.428 nan 8.210 nan 0.000 0.413 93 E N 0.180 120.411 120.200 0.051 0.000 2.106 93 E HA -0.263 4.081 4.350 -0.010 0.000 0.192 93 E C 2.169 178.809 176.600 0.067 0.000 0.984 93 E CA 0.877 57.306 56.400 0.049 0.000 0.806 93 E CB -0.049 29.670 29.700 0.031 0.000 0.750 93 E HN 0.230 nan 8.360 nan 0.000 0.458 94 R N 0.782 121.336 120.500 0.089 0.000 2.075 94 R HA -0.098 4.236 4.340 -0.010 0.000 0.232 94 R C 1.997 178.428 176.300 0.218 0.000 1.126 94 R CA 1.213 57.385 56.100 0.120 0.000 0.963 94 R CB -0.651 29.740 30.300 0.153 0.000 0.858 94 R HN 0.017 nan 8.270 nan 0.000 0.435 95 V N 0.009 120.073 119.914 0.249 0.000 2.407 95 V HA -0.185 3.929 4.120 -0.010 0.000 0.248 95 V C 2.313 178.564 176.094 0.261 0.000 1.055 95 V CA 1.606 64.098 62.300 0.319 0.000 1.049 95 V CB -0.379 31.572 31.823 0.214 0.000 0.662 95 V HN 0.181 nan 8.190 nan 0.000 0.455 96 V N -0.046 119.968 119.914 0.167 0.000 2.392 96 V HA -0.297 3.817 4.120 -0.010 0.000 0.249 96 V C 2.448 178.589 176.094 0.079 0.000 1.059 96 V CA 2.052 64.428 62.300 0.125 0.000 1.051 96 V CB -0.671 31.199 31.823 0.080 0.000 0.658 96 V HN 0.568 nan 8.190 nan 0.000 0.455 97 K N -1.066 119.360 120.400 0.043 0.000 2.148 97 K HA -0.153 4.161 4.320 -0.010 0.000 0.204 97 K C 2.037 178.574 176.600 -0.105 0.000 1.050 97 K CA 1.452 57.713 56.287 -0.042 0.000 0.942 97 K CB -0.241 32.213 32.500 -0.077 0.000 0.724 97 K HN 0.590 nan 8.250 nan 0.000 0.446 98 H N -0.079 118.991 119.070 -0.001 0.000 2.389 98 H HA -0.082 4.468 4.556 -0.010 0.000 0.299 98 H C 2.416 177.692 175.328 -0.086 0.000 1.081 98 H CA 2.015 58.035 56.048 -0.045 0.000 1.345 98 H CB -0.063 29.712 29.762 0.021 0.000 1.393 98 H HN 0.303 nan 8.280 nan 0.000 0.520 99 T N -1.087 113.518 114.554 0.085 0.000 2.867 99 T HA -0.133 4.211 4.350 -0.010 0.000 0.268 99 T C 1.689 176.363 174.700 -0.044 0.000 1.057 99 T CA 1.343 63.438 62.100 -0.008 0.000 1.136 99 T CB -0.083 68.801 68.868 0.027 0.000 0.874 99 T HN 0.441 nan 8.240 nan 0.000 0.466 100 E N 0.810 120.982 120.200 -0.046 0.000 2.110 100 E HA -0.055 4.288 4.350 -0.010 0.000 0.193 100 E C 2.370 178.889 176.600 -0.136 0.000 0.988 100 E CA 1.123 57.482 56.400 -0.068 0.000 0.804 100 E CB -0.297 29.370 29.700 -0.055 0.000 0.745 100 E HN 0.376 nan 8.360 nan 0.000 0.458 101 V N 1.330 121.099 119.914 -0.241 0.000 2.379 101 V HA -0.202 3.912 4.120 -0.010 0.000 0.245 101 V C 2.318 178.323 176.094 -0.149 0.000 1.044 101 V CA 1.665 63.717 62.300 -0.414 0.000 1.036 101 V CB -0.577 30.683 31.823 -0.939 0.000 0.664 101 V HN 0.301 nan 8.190 nan 0.000 0.453 102 A N 0.661 123.415 122.820 -0.110 0.000 1.972 102 A HA -0.090 4.224 4.320 -0.010 0.000 0.219 102 A C 2.384 179.967 177.584 -0.002 0.000 1.169 102 A CA 1.808 53.829 52.037 -0.026 0.000 0.635 102 A CB -1.104 17.848 19.000 -0.081 0.000 0.810 102 A HN 0.533 nan 8.150 nan 0.000 0.446 103 G N -0.687 108.083 108.800 -0.050 0.000 2.448 103 G HA2 -0.190 3.764 3.960 -0.010 0.000 0.219 103 G HA3 -0.190 3.764 3.960 -0.010 0.000 0.219 103 G C 1.525 176.358 174.900 -0.111 0.000 1.127 103 G CA 1.082 46.146 45.100 -0.060 0.000 0.766 103 G HN 0.508 nan 8.290 nan 0.000 0.552 104 M N -0.785 118.712 119.600 -0.172 0.000 2.476 104 M HA 0.225 4.699 4.480 -0.010 0.000 0.262 104 M C 1.091 177.019 176.300 -0.620 0.000 1.079 104 M CA 0.890 55.945 55.300 -0.409 0.000 1.104 104 M CB 0.139 32.396 32.600 -0.573 0.000 1.409 104 M HN 0.251 nan 8.290 nan 0.000 0.467 105 F N -1.050 118.865 119.950 -0.058 0.000 2.706 105 F HA 0.387 4.908 4.527 -0.010 0.000 0.313 105 F C 1.503 177.280 175.800 -0.038 0.000 1.096 105 F CA 0.066 58.045 58.000 -0.034 0.000 1.219 105 F CB 0.303 39.284 39.000 -0.031 0.000 1.051 105 F HN 0.203 nan 8.300 nan 0.000 0.568 106 G N 1.436 110.278 108.800 0.071 0.000 2.198 106 G HA2 -0.114 3.840 3.960 -0.010 0.000 0.260 106 G HA3 -0.114 3.840 3.960 -0.010 0.000 0.260 106 G C 0.216 175.140 174.900 0.040 0.000 1.025 106 G CA 0.092 45.212 45.100 0.032 0.000 0.769 106 G HN 0.656 nan 8.290 nan 0.000 0.507 107 A N -0.673 122.173 122.820 0.044 0.000 2.293 107 A HA 0.832 5.145 4.320 -0.010 0.000 0.302 107 A C 0.582 178.120 177.584 -0.077 0.000 1.119 107 A CA -0.541 51.485 52.037 -0.018 0.000 0.823 107 A CB 0.745 19.727 19.000 -0.029 0.000 1.097 107 A HN 0.773 nan 8.150 nan 0.000 0.491 108 L N 1.198 122.351 121.223 -0.116 0.000 2.395 108 L HA 0.354 4.688 4.340 -0.010 0.000 0.269 108 L C -0.346 176.438 176.870 -0.143 0.000 1.133 108 L CA -0.481 54.278 54.840 -0.135 0.000 0.812 108 L CB 1.203 43.175 42.059 -0.146 0.000 1.125 108 L HN 0.397 nan 8.230 nan 0.000 0.452 109 V N 4.068 123.888 119.914 -0.156 0.000 2.394 109 V HA 0.333 4.447 4.120 -0.010 0.000 0.282 109 V C 0.225 176.338 176.094 0.031 0.000 1.031 109 V CA -0.397 61.853 62.300 -0.083 0.000 0.881 109 V CB 1.508 33.251 31.823 -0.134 0.000 0.982 109 V HN 0.449 nan 8.190 nan 0.000 0.451 110 I N 5.848 126.429 120.570 0.018 0.000 2.342 110 I HA 0.304 4.467 4.170 -0.010 0.000 0.291 110 I C -0.338 175.818 176.117 0.065 0.000 1.010 110 I CA -0.319 61.005 61.300 0.041 0.000 1.308 110 I CB 1.103 39.116 38.000 0.021 0.000 1.400 110 I HN 0.343 nan 8.210 nan 0.000 0.488 111 I N 6.693 127.322 120.570 0.098 0.000 2.313 111 I HA 0.282 4.446 4.170 -0.010 0.000 0.286 111 I C 0.858 176.982 176.117 0.012 0.000 1.091 111 I CA 0.228 61.586 61.300 0.097 0.000 1.216 111 I CB 0.004 38.118 38.000 0.189 0.000 1.434 111 I HN 0.707 nan 8.210 nan 0.000 0.487 112 G N 5.305 114.093 108.800 -0.019 0.000 3.441 112 G HA2 0.334 4.288 3.960 -0.010 0.000 0.195 112 G HA3 0.334 4.288 3.960 -0.010 0.000 0.195 112 G C 0.976 175.800 174.900 -0.126 0.000 1.633 112 G CA -0.342 44.715 45.100 -0.072 0.000 0.895 112 G HN 0.434 nan 8.290 nan 0.000 0.654 113 L N 0.524 121.673 121.223 -0.122 0.000 2.349 113 L HA -0.051 4.283 4.340 -0.010 0.000 0.220 113 L C 2.715 179.365 176.870 -0.366 0.000 1.130 113 L CA 0.190 54.874 54.840 -0.260 0.000 0.791 113 L CB -0.230 41.748 42.059 -0.134 0.000 0.918 113 L HN 0.200 nan 8.230 nan 0.000 0.444 114 V N 1.249 121.098 119.914 -0.109 0.000 3.026 114 V HA -0.222 3.892 4.120 -0.010 0.000 0.265 114 V C 2.586 178.676 176.094 -0.006 0.000 1.121 114 V CA 1.564 63.866 62.300 0.003 0.000 1.142 114 V CB -0.555 31.311 31.823 0.071 0.000 0.730 114 V HN 0.612 nan 8.190 nan 0.000 0.503 115 R N 0.130 120.584 120.500 -0.076 0.000 2.193 115 R HA 0.346 4.680 4.340 -0.010 0.000 0.213 115 R C 1.078 177.350 176.300 -0.046 0.000 1.055 115 R CA 0.810 56.907 56.100 -0.005 0.000 0.995 115 R CB -0.402 29.728 30.300 -0.284 0.000 0.893 115 R HN 0.554 nan 8.270 nan 0.000 0.459 116 G N 0.789 109.444 108.800 -0.241 0.000 2.756 116 G HA2 -0.235 3.719 3.960 -0.010 0.000 0.678 116 G HA3 -0.235 3.719 3.960 -0.010 0.000 0.678 116 G C -1.160 173.633 174.900 -0.177 0.000 1.349 116 G CA -0.421 44.531 45.100 -0.248 0.000 0.847 116 G HN 0.339 nan 8.290 nan 0.000 0.548 117 R N -0.658 119.763 120.500 -0.131 0.000 2.875 117 R HA 0.612 4.946 4.340 -0.010 0.000 0.251 117 R C 1.729 177.918 176.300 -0.185 0.000 1.123 117 R CA -0.818 55.221 56.100 -0.101 0.000 1.064 117 R CB 1.026 31.313 30.300 -0.021 0.000 1.205 117 R HN 0.555 nan 8.270 nan 0.000 0.503 118 R N 1.273 121.666 120.500 -0.178 0.000 2.096 118 R HA -0.104 4.230 4.340 -0.010 0.000 0.235 118 R C -0.336 175.873 176.300 -0.151 0.000 1.127 118 R CA 0.886 56.854 56.100 -0.219 0.000 0.968 118 R CB -0.031 30.182 30.300 -0.144 0.000 0.861 118 R HN 0.547 nan 8.270 nan 0.000 0.440 119 E N -0.887 119.256 120.200 -0.095 0.000 2.252 119 E HA -0.208 4.136 4.350 -0.010 0.000 0.218 119 E C 0.603 177.163 176.600 -0.067 0.000 1.253 119 E CA 1.118 57.473 56.400 -0.076 0.000 0.705 119 E CB -1.907 27.726 29.700 -0.113 0.000 1.172 119 E HN 0.712 nan 8.360 nan 0.000 0.369 120 G N -0.402 108.369 108.800 -0.048 0.000 2.184 120 G HA2 -0.393 3.561 3.960 -0.010 0.000 0.264 120 G HA3 -0.393 3.561 3.960 -0.010 0.000 0.264 120 G C 0.468 175.343 174.900 -0.042 0.000 0.975 120 G CA 0.852 45.931 45.100 -0.036 0.000 0.642 120 G HN 0.395 nan 8.290 nan 0.000 0.536 121 R N 0.415 120.875 120.500 -0.066 0.000 2.608 121 R HA 0.658 4.992 4.340 -0.010 0.000 0.255 121 R C 1.084 177.352 176.300 -0.054 0.000 1.086 121 R CA 0.003 56.062 56.100 -0.069 0.000 1.125 121 R CB 0.702 30.939 30.300 -0.105 0.000 1.193 121 R HN 0.438 nan 8.270 nan 0.000 0.553 122 S N -0.428 115.250 115.700 -0.038 0.000 2.593 122 S HA -0.047 4.417 4.470 -0.010 0.000 0.269 122 S C 0.805 175.404 174.600 -0.000 0.000 1.334 122 S CA -0.462 57.741 58.200 0.006 0.000 1.015 122 S CB 0.410 63.620 63.200 0.017 0.000 0.912 122 S HN 0.705 nan 8.310 nan 0.000 0.541 123 Y N 1.421 121.698 120.300 -0.038 0.000 2.242 123 Y HA -0.065 4.480 4.550 -0.009 0.000 0.291 123 Y C 2.164 178.050 175.900 -0.024 0.000 1.137 123 Y CA 1.966 60.052 58.100 -0.023 0.000 1.181 123 Y CB -0.262 38.217 38.460 0.031 0.000 0.989 123 Y HN 0.820 nan 8.280 nan 0.000 0.527 124 E N 0.290 120.604 120.200 0.190 0.000 2.077 124 E HA -0.250 4.094 4.350 -0.010 0.000 0.193 124 E C 2.074 178.684 176.600 0.016 0.000 0.989 124 E CA 1.648 58.124 56.400 0.125 0.000 0.800 124 E CB -0.224 29.529 29.700 0.089 0.000 0.746 124 E HN 0.645 nan 8.360 nan 0.000 0.452 125 E N 0.062 120.238 120.200 -0.040 0.000 2.047 125 E HA -0.161 4.183 4.350 -0.010 0.000 0.191 125 E C 1.671 178.172 176.600 -0.165 0.000 0.987 125 E CA 1.643 57.997 56.400 -0.078 0.000 0.799 125 E CB 0.010 29.665 29.700 -0.075 0.000 0.752 125 E HN 0.165 nan 8.360 nan 0.000 0.449 126 T N 1.023 115.391 114.554 -0.310 0.000 2.652 126 T HA -0.234 4.110 4.350 -0.010 0.000 0.267 126 T C 1.728 176.063 174.700 -0.608 0.000 1.039 126 T CA 1.643 63.385 62.100 -0.596 0.000 1.153 126 T CB -0.361 67.918 68.868 -0.981 0.000 0.863 126 T HN 0.344 nan 8.240 nan 0.000 0.428 127 E N 0.888 120.839 120.200 -0.414 0.000 2.118 127 E HA -0.204 4.139 4.350 -0.010 0.000 0.195 127 E C 2.144 178.832 176.600 0.147 0.000 0.992 127 E CA 1.200 57.653 56.400 0.088 0.000 0.804 127 E CB -0.024 29.844 29.700 0.281 0.000 0.741 127 E HN 0.583 nan 8.360 nan 0.000 0.458 128 E N -0.120 120.105 120.200 0.042 0.000 2.072 128 E HA -0.188 4.156 4.350 -0.010 0.000 0.191 128 E C 2.138 178.752 176.600 0.024 0.000 0.985 128 E CA 0.808 57.232 56.400 0.039 0.000 0.801 128 E CB 0.021 29.729 29.700 0.012 0.000 0.750 128 E HN 0.193 nan 8.360 nan 0.000 0.452 129 L N 0.155 121.372 121.223 -0.009 0.000 2.042 129 L HA -0.178 4.155 4.340 -0.010 0.000 0.210 129 L C 2.135 179.041 176.870 0.059 0.000 1.076 129 L CA 1.478 56.316 54.840 -0.004 0.000 0.749 129 L CB -0.777 41.255 42.059 -0.045 0.000 0.893 129 L HN 0.149 nan 8.230 nan 0.000 0.432 130 F N 0.119 120.038 119.950 -0.052 0.000 2.102 130 F HA -0.212 4.310 4.527 -0.008 0.000 0.298 130 F C 2.388 178.199 175.800 0.018 0.000 1.105 130 F CA 1.399 59.420 58.000 0.036 0.000 1.239 130 F CB -0.369 38.781 39.000 0.251 0.000 0.991 130 F HN -0.013 nan 8.300 nan 0.000 0.474 131 I N 0.221 120.774 120.570 -0.028 0.000 2.208 131 I HA -0.314 3.850 4.170 -0.010 0.000 0.245 131 I C 2.515 178.522 176.117 -0.183 0.000 1.097 131 I CA 1.897 63.101 61.300 -0.161 0.000 1.363 131 I CB -0.620 37.373 38.000 -0.010 0.000 1.051 131 I HN 0.278 nan 8.210 nan 0.000 0.413 132 E N 0.659 120.797 120.200 -0.104 0.000 2.077 132 E HA -0.205 4.139 4.350 -0.010 0.000 0.193 132 E C 2.242 178.765 176.600 -0.129 0.000 0.989 132 E CA 1.569 57.915 56.400 -0.091 0.000 0.800 132 E CB 0.114 29.786 29.700 -0.047 0.000 0.746 132 E HN 0.366 nan 8.360 nan 0.000 0.452 133 S N 0.018 115.625 115.700 -0.154 0.000 2.383 133 S HA -0.087 4.377 4.470 -0.010 0.000 0.227 133 S C 1.800 176.228 174.600 -0.287 0.000 1.026 133 S CA 0.844 58.944 58.200 -0.166 0.000 0.981 133 S CB -0.027 63.116 63.200 -0.095 0.000 0.818 133 S HN 0.299 nan 8.310 nan 0.000 0.472 134 M N 1.441 120.765 119.600 -0.460 0.000 2.200 134 M HA 0.047 4.521 4.480 -0.010 0.000 0.265 134 M C 1.831 177.919 176.300 -0.353 0.000 1.066 134 M CA 1.334 56.309 55.300 -0.542 0.000 1.127 134 M CB -1.068 31.102 32.600 -0.718 0.000 1.379 134 M HN 0.213 nan 8.290 nan 0.000 0.420 135 K N -0.480 119.771 120.400 -0.248 0.000 2.097 135 K HA -0.165 4.149 4.320 -0.010 0.000 0.205 135 K C 2.127 178.655 176.600 -0.121 0.000 1.050 135 K CA 1.036 57.231 56.287 -0.152 0.000 0.938 135 K CB -0.137 32.298 32.500 -0.109 0.000 0.718 135 K HN 0.029 nan 8.250 nan 0.000 0.442 136 R N 1.182 121.607 120.500 -0.125 0.000 2.081 136 R HA -0.087 4.246 4.340 -0.010 0.000 0.235 136 R C 1.925 178.175 176.300 -0.084 0.000 1.131 136 R CA 1.101 57.149 56.100 -0.085 0.000 0.960 136 R CB -0.597 29.659 30.300 -0.074 0.000 0.856 136 R HN 0.028 nan 8.270 nan 0.000 0.436 137 L N 0.294 121.428 121.223 -0.148 0.000 2.079 137 L HA -0.084 4.250 4.340 -0.010 0.000 0.210 137 L C 2.087 178.937 176.870 -0.034 0.000 1.081 137 L CA 1.604 56.361 54.840 -0.139 0.000 0.752 137 L CB -0.694 41.112 42.059 -0.422 0.000 0.896 137 L HN 0.261 nan 8.230 nan 0.000 0.433 138 L N -1.325 119.857 121.223 -0.070 0.000 2.156 138 L HA -0.175 4.159 4.340 -0.010 0.000 0.208 138 L C 2.311 179.191 176.870 0.016 0.000 1.095 138 L CA 0.921 55.777 54.840 0.027 0.000 0.770 138 L CB -0.403 41.653 42.059 -0.006 0.000 0.914 138 L HN 0.323 nan 8.230 nan 0.000 0.439 139 E N -0.162 120.030 120.200 -0.013 0.000 2.208 139 E HA -0.162 4.182 4.350 -0.010 0.000 0.193 139 E C 1.957 178.555 176.600 -0.004 0.000 0.988 139 E CA 0.686 57.079 56.400 -0.013 0.000 0.828 139 E CB 0.084 29.772 29.700 -0.021 0.000 0.763 139 E HN 0.268 nan 8.360 nan 0.000 0.478 140 L N 0.535 121.763 121.223 0.007 0.000 2.341 140 L HA 0.008 4.342 4.340 -0.010 0.000 0.214 140 L C 1.196 178.085 176.870 0.032 0.000 1.115 140 L CA 0.953 55.804 54.840 0.019 0.000 0.820 140 L CB -0.289 41.786 42.059 0.027 0.000 0.944 140 L HN 0.060 nan 8.230 nan 0.000 0.452 141 T N -5.052 109.532 114.554 0.051 0.000 2.887 141 T HA 0.453 4.797 4.350 -0.010 0.000 0.288 141 T C 0.569 175.248 174.700 -0.034 0.000 1.021 141 T CA -0.676 61.447 62.100 0.040 0.000 1.000 141 T CB 2.009 70.952 68.868 0.125 0.000 1.034 141 T HN 0.106 nan 8.240 nan 0.000 0.467 142 E N -0.160 119.950 120.200 -0.151 0.000 2.340 142 E HA 0.057 4.400 4.350 -0.010 0.000 0.198 142 E C 0.974 177.269 176.600 -0.508 0.000 0.961 142 E CA 0.058 56.241 56.400 -0.361 0.000 0.905 142 E CB 0.256 29.635 29.700 -0.536 0.000 0.884 142 E HN 0.692 nan 8.360 nan 0.000 0.491 143 H N -0.438 118.631 119.070 -0.002 0.000 3.255 143 H HA 0.354 4.904 4.556 -0.010 0.000 0.256 143 H C 0.539 175.830 175.328 -0.062 0.000 1.049 143 H CA 0.174 56.208 56.048 -0.023 0.000 1.202 143 H CB 0.426 30.169 29.762 -0.032 0.000 1.497 143 H HN -0.000 nan 8.280 nan 0.000 0.503 144 A N 2.314 125.123 122.820 -0.018 0.000 2.531 144 A HA 0.206 4.519 4.320 -0.010 0.000 0.236 144 A C 0.284 177.678 177.584 -0.316 0.000 1.062 144 A CA 0.347 52.246 52.037 -0.231 0.000 0.760 144 A CB 0.279 19.060 19.000 -0.364 0.000 0.995 144 A HN 0.208 nan 8.150 nan 0.000 0.501 145 K N 1.473 121.625 120.400 -0.413 0.000 2.397 145 K HA 0.547 4.861 4.320 -0.010 0.000 0.253 145 K C -1.654 174.724 176.600 -0.369 0.000 0.932 145 K CA -0.144 56.016 56.287 -0.212 0.000 0.795 145 K CB 1.757 34.249 32.500 -0.013 0.000 1.159 145 K HN 0.555 nan 8.250 nan 0.000 0.424 146 F N 1.009 121.016 119.950 0.096 0.000 2.507 146 F HA 0.453 4.973 4.527 -0.010 0.000 0.327 146 F C 0.240 176.080 175.800 0.067 0.000 1.068 146 F CA -1.207 56.830 58.000 0.062 0.000 0.965 146 F CB 1.697 40.714 39.000 0.029 0.000 1.192 146 F HN 0.133 nan 8.300 nan 0.000 0.476 147 V N 0.880 120.932 119.914 0.229 0.000 2.483 147 V HA 0.589 4.703 4.120 -0.010 0.000 0.297 147 V C -0.604 175.547 176.094 0.096 0.000 1.027 147 V CA -0.934 61.445 62.300 0.131 0.000 0.855 147 V CB 1.316 33.219 31.823 0.135 0.000 0.995 147 V HN 0.680 nan 8.190 nan 0.000 0.424 148 I N 3.782 124.385 120.570 0.055 0.000 2.352 148 I HA 0.415 4.579 4.170 -0.010 0.000 0.290 148 I C 0.376 176.467 176.117 -0.043 0.000 1.036 148 I CA 0.078 61.392 61.300 0.024 0.000 1.336 148 I CB 1.269 39.290 38.000 0.035 0.000 1.407 148 I HN 0.861 nan 8.210 nan 0.000 0.497 149 E N 9.047 129.198 120.200 -0.081 0.000 2.092 149 E HA 0.386 4.730 4.350 -0.010 0.000 0.271 149 E C -2.489 174.003 176.600 -0.180 0.000 0.919 149 E CA -2.056 54.274 56.400 -0.115 0.000 0.760 149 E CB 1.295 30.930 29.700 -0.109 0.000 1.106 149 E HN 0.255 nan 8.360 nan 0.000 0.408 150 P HA 0.102 nan 4.420 nan 0.000 0.271 150 P C -0.965 176.174 177.300 -0.268 0.000 1.216 150 P CA 0.173 63.156 63.100 -0.195 0.000 0.771 150 P CB 0.598 32.223 31.700 -0.124 0.000 0.864 151 L N 2.539 123.575 121.223 -0.310 0.000 2.341 151 L HA 0.453 4.787 4.340 -0.010 0.000 0.267 151 L C 0.935 177.700 176.870 -0.175 0.000 1.009 151 L CA -1.117 53.423 54.840 -0.500 0.000 0.819 151 L CB 1.549 43.357 42.059 -0.419 0.000 1.323 151 L HN 0.411 nan 8.230 nan 0.000 0.425 152 N N 1.794 120.532 118.700 0.063 0.000 2.371 152 N HA -0.005 4.729 4.740 -0.010 0.000 0.243 152 N C 0.813 176.352 175.510 0.048 0.000 1.287 152 N CA -0.490 52.635 53.050 0.125 0.000 0.911 152 N CB 0.866 39.496 38.487 0.238 0.000 1.142 152 N HN 0.725 nan 8.380 nan 0.000 0.451 153 R N 0.030 120.500 120.500 -0.051 0.000 2.139 153 R HA -0.212 4.122 4.340 -0.010 0.000 0.243 153 R C 0.854 177.078 176.300 -0.127 0.000 1.145 153 R CA 1.584 57.598 56.100 -0.143 0.000 0.976 153 R CB -0.844 29.283 30.300 -0.288 0.000 0.866 153 R HN 0.632 nan 8.270 nan 0.000 0.449 154 Y N 1.429 121.769 120.300 0.068 0.000 2.457 154 Y HA 0.043 4.588 4.550 -0.009 0.000 0.292 154 Y C 1.951 177.903 175.900 0.088 0.000 1.125 154 Y CA 0.950 59.096 58.100 0.078 0.000 1.254 154 Y CB 0.147 38.663 38.460 0.093 0.000 1.012 154 Y HN 0.209 nan 8.280 nan 0.000 0.555 155 E N -1.167 119.167 120.200 0.223 0.000 2.340 155 E HA 0.066 4.410 4.350 -0.010 0.000 0.194 155 E C 0.529 177.175 176.600 0.076 0.000 0.996 155 E CA 0.835 57.330 56.400 0.158 0.000 0.869 155 E CB 0.574 30.365 29.700 0.152 0.000 0.835 155 E HN 0.136 nan 8.360 nan 0.000 0.493 156 T N 0.471 115.048 114.554 0.039 0.000 2.770 156 T HA 0.078 4.422 4.350 -0.010 0.000 0.323 156 T C -1.755 172.951 174.700 0.009 0.000 1.683 156 T CA -0.633 61.470 62.100 0.004 0.000 1.024 156 T CB 1.386 70.220 68.868 -0.057 0.000 1.557 156 T HN 0.022 nan 8.240 nan 0.000 0.494 157 D N 1.124 121.543 120.400 0.032 0.000 2.462 157 D HA 0.260 4.893 4.640 -0.010 0.000 0.221 157 D C -0.283 176.112 176.300 0.158 0.000 1.173 157 D CA -0.151 53.891 54.000 0.069 0.000 0.831 157 D CB -0.002 40.831 40.800 0.055 0.000 1.001 157 D HN 0.210 nan 8.370 nan 0.000 0.499 158 F N 2.260 122.135 119.950 -0.124 0.000 2.496 158 F HA 0.414 4.933 4.527 -0.012 0.000 0.341 158 F C -0.382 175.303 175.800 -0.191 0.000 1.134 158 F CA -2.019 55.837 58.000 -0.239 0.000 0.968 158 F CB 0.523 39.288 39.000 -0.393 0.000 1.205 158 F HN -0.015 nan 8.300 nan 0.000 0.436 159 I N 5.656 126.011 120.570 -0.359 0.000 7.450 159 I HA -0.377 3.786 4.170 -0.010 0.000 0.126 159 I C -0.206 175.780 176.117 -0.219 0.000 1.839 159 I CA 0.530 61.592 61.300 -0.397 0.000 2.040 159 I CB -1.002 36.546 38.000 -0.754 0.000 3.653 159 I HN 0.696 nan 8.210 nan 0.000 0.170 160 N N 1.207 119.849 118.700 -0.096 0.000 2.368 160 N HA 0.064 4.798 4.740 -0.010 0.000 0.178 160 N C 0.541 176.006 175.510 -0.076 0.000 1.076 160 N CA 0.858 53.859 53.050 -0.082 0.000 0.889 160 N CB 0.562 39.024 38.487 -0.042 0.000 1.040 160 N HN 0.798 nan 8.380 nan 0.000 0.463 161 T N -2.818 111.693 114.554 -0.072 0.000 2.926 161 T HA 0.438 4.782 4.350 -0.010 0.000 0.289 161 T C 1.007 175.672 174.700 -0.058 0.000 1.054 161 T CA -0.764 61.303 62.100 -0.056 0.000 1.015 161 T CB 1.311 70.150 68.868 -0.047 0.000 1.167 161 T HN -0.146 nan 8.240 nan 0.000 0.526 162 I N 0.504 121.052 120.570 -0.037 0.000 2.286 162 I HA -0.124 4.040 4.170 -0.010 0.000 0.248 162 I C 1.826 177.924 176.117 -0.031 0.000 1.115 162 I CA 1.238 62.521 61.300 -0.029 0.000 1.392 162 I CB -0.247 37.749 38.000 -0.006 0.000 1.065 162 I HN 0.679 nan 8.210 nan 0.000 0.418 163 D N 0.804 121.185 120.400 -0.031 0.000 2.144 163 D HA -0.166 4.468 4.640 -0.010 0.000 0.200 163 D C 1.716 177.996 176.300 -0.033 0.000 0.978 163 D CA 1.108 55.090 54.000 -0.030 0.000 0.833 163 D CB -0.314 40.465 40.800 -0.034 0.000 0.961 163 D HN 0.299 nan 8.370 nan 0.000 0.470 164 D N 0.767 121.140 120.400 -0.045 0.000 2.104 164 D HA -0.122 4.512 4.640 -0.010 0.000 0.194 164 D C 2.048 178.330 176.300 -0.031 0.000 0.994 164 D CA 1.349 55.329 54.000 -0.033 0.000 0.830 164 D CB -0.251 40.525 40.800 -0.040 0.000 0.959 164 D HN 0.136 nan 8.370 nan 0.000 0.452 165 A N 0.713 123.496 122.820 -0.062 0.000 1.898 165 A HA -0.108 4.205 4.320 -0.010 0.000 0.216 165 A C 2.454 180.027 177.584 -0.018 0.000 1.181 165 A CA 0.859 52.863 52.037 -0.055 0.000 0.620 165 A CB -0.815 18.143 19.000 -0.070 0.000 0.819 165 A HN 0.201 nan 8.150 nan 0.000 0.442 166 L N -0.996 120.215 121.223 -0.019 0.000 2.079 166 L HA -0.231 4.103 4.340 -0.010 0.000 0.210 166 L C 2.898 179.771 176.870 0.005 0.000 1.081 166 L CA 1.492 56.326 54.840 -0.011 0.000 0.752 166 L CB -0.510 41.543 42.059 -0.010 0.000 0.896 166 L HN 0.379 nan 8.230 nan 0.000 0.433 167 R N 0.074 120.581 120.500 0.013 0.000 2.083 167 R HA -0.151 4.182 4.340 -0.010 0.000 0.237 167 R C 2.289 178.620 176.300 0.052 0.000 1.137 167 R CA 1.533 57.651 56.100 0.031 0.000 0.951 167 R CB -0.426 29.898 30.300 0.040 0.000 0.851 167 R HN 0.352 nan 8.270 nan 0.000 0.434 168 I N 1.018 121.630 120.570 0.070 0.000 2.226 168 I HA -0.291 3.873 4.170 -0.010 0.000 0.245 168 I C 2.274 178.424 176.117 0.055 0.000 1.100 168 I CA 1.218 62.579 61.300 0.102 0.000 1.374 168 I CB -0.268 37.834 38.000 0.170 0.000 1.057 168 I HN 0.178 nan 8.210 nan 0.000 0.413 169 L N 0.148 121.387 121.223 0.027 0.000 2.083 169 L HA -0.201 4.133 4.340 -0.010 0.000 0.209 169 L C 2.700 179.572 176.870 0.003 0.000 1.083 169 L CA 1.387 56.227 54.840 -0.001 0.000 0.752 169 L CB -0.640 41.403 42.059 -0.026 0.000 0.899 169 L HN 0.213 nan 8.230 nan 0.000 0.433 170 R N 0.135 120.641 120.500 0.011 0.000 2.148 170 R HA -0.122 4.212 4.340 -0.010 0.000 0.227 170 R C 2.251 178.560 176.300 0.014 0.000 1.103 170 R CA 0.988 57.096 56.100 0.013 0.000 0.983 170 R CB -0.064 30.245 30.300 0.015 0.000 0.874 170 R HN 0.397 nan 8.270 nan 0.000 0.451 171 K N 0.269 120.681 120.400 0.020 0.000 2.116 171 K HA 0.003 4.317 4.320 -0.010 0.000 0.203 171 K C 2.007 178.607 176.600 -0.001 0.000 1.052 171 K CA 0.919 57.217 56.287 0.017 0.000 0.952 171 K CB 0.064 32.585 32.500 0.035 0.000 0.729 171 K HN 0.129 nan 8.250 nan 0.000 0.446 172 I N 1.078 121.641 120.570 -0.012 0.000 2.353 172 I HA -0.197 3.967 4.170 -0.010 0.000 0.248 172 I C 0.323 176.429 176.117 -0.020 0.000 1.119 172 I CA 0.364 61.642 61.300 -0.038 0.000 1.417 172 I CB -0.382 37.578 38.000 -0.067 0.000 1.078 172 I HN 0.287 nan 8.210 nan 0.000 0.421 173 N N 1.360 120.057 118.700 -0.005 0.000 2.696 173 N HA -0.216 4.518 4.740 -0.010 0.000 0.256 173 N C -0.547 174.972 175.510 0.016 0.000 1.031 173 N CA 0.792 53.847 53.050 0.007 0.000 0.730 173 N CB -0.672 37.819 38.487 0.007 0.000 0.894 173 N HN 0.308 nan 8.380 nan 0.000 0.544 174 S N -0.013 115.701 115.700 0.023 0.000 2.619 174 S HA 0.379 4.843 4.470 -0.010 0.000 0.280 174 S C 0.810 175.460 174.600 0.084 0.000 1.150 174 S CA -0.285 57.944 58.200 0.048 0.000 0.978 174 S CB 0.442 63.668 63.200 0.043 0.000 1.041 174 S HN 0.466 nan 8.310 nan 0.000 0.485 175 N N 3.537 122.306 118.700 0.114 0.000 2.571 175 N HA -0.010 4.724 4.740 -0.010 0.000 0.189 175 N C 1.030 176.706 175.510 0.276 0.000 1.154 175 N CA -0.072 53.095 53.050 0.195 0.000 0.907 175 N CB -0.017 38.569 38.487 0.166 0.000 0.977 175 N HN 0.467 nan 8.380 nan 0.000 0.449 176 R N 0.352 120.978 120.500 0.211 0.000 2.317 176 R HA 0.201 4.534 4.340 -0.010 0.000 0.208 176 R C -0.518 175.970 176.300 0.314 0.000 0.914 176 R CA 0.026 56.275 56.100 0.247 0.000 1.060 176 R CB 0.666 31.081 30.300 0.191 0.000 1.015 176 R HN 0.092 nan 8.270 nan 0.000 0.498 177 V N 0.058 120.104 119.914 0.220 0.000 2.531 177 V HA 0.636 4.750 4.120 -0.010 0.000 0.301 177 V C 0.274 176.266 176.094 -0.169 0.000 1.034 177 V CA -0.803 61.571 62.300 0.123 0.000 0.865 177 V CB 1.707 33.564 31.823 0.057 0.000 0.995 177 V HN 0.303 nan 8.190 nan 0.000 0.424 178 G N 3.699 112.287 108.800 -0.353 0.000 3.086 178 G HA2 0.817 4.771 3.960 -0.010 0.000 0.282 178 G HA3 0.817 4.771 3.960 -0.010 0.000 0.282 178 G C -1.299 173.401 174.900 -0.332 0.000 1.343 178 G CA -0.753 43.828 45.100 -0.865 0.000 0.895 178 G HN 0.538 nan 8.290 nan 0.000 0.557 179 I N 0.168 120.581 120.570 -0.261 0.000 2.493 179 I HA 0.435 4.599 4.170 -0.010 0.000 0.298 179 I C -1.123 175.030 176.117 0.060 0.000 0.998 179 I CA -0.809 60.456 61.300 -0.058 0.000 1.137 179 I CB 2.110 40.086 38.000 -0.041 0.000 1.310 179 I HN 0.248 nan 8.210 nan 0.000 0.445 180 L N 6.263 127.510 121.223 0.040 0.000 2.316 180 L HA 0.746 5.079 4.340 -0.010 0.000 0.280 180 L C -0.378 176.475 176.870 -0.030 0.000 1.006 180 L CA -0.300 54.567 54.840 0.044 0.000 0.836 180 L CB 0.962 43.016 42.059 -0.009 0.000 1.221 180 L HN 0.649 nan 8.230 nan 0.000 0.418 181 A N 3.665 126.484 122.820 -0.001 0.000 2.306 181 A HA 0.650 4.964 4.320 -0.010 0.000 0.314 181 A C -0.890 176.529 177.584 -0.276 0.000 1.164 181 A CA -0.523 51.483 52.037 -0.050 0.000 0.822 181 A CB 0.589 19.653 19.000 0.107 0.000 1.130 181 A HN 0.722 nan 8.150 nan 0.000 0.496 182 D N 1.668 121.960 120.400 -0.181 0.000 2.549 182 D HA 0.248 4.882 4.640 -0.010 0.000 0.251 182 D C 1.331 177.521 176.300 -0.184 0.000 1.153 182 D CA 0.351 54.254 54.000 -0.162 0.000 0.861 182 D CB 1.719 42.645 40.800 0.209 0.000 1.207 182 D HN 0.552 nan 8.370 nan 0.000 0.543 183 T N 1.558 115.880 114.554 -0.387 0.000 2.759 183 T HA -0.220 4.124 4.350 -0.010 0.000 0.269 183 T C 1.871 176.272 174.700 -0.499 0.000 1.042 183 T CA 0.776 62.554 62.100 -0.536 0.000 1.140 183 T CB -0.531 67.791 68.868 -0.910 0.000 0.864 183 T HN 0.430 nan 8.240 nan 0.000 0.455 184 F N 2.180 121.867 119.950 -0.437 0.000 2.134 184 F HA -0.107 4.417 4.527 -0.005 0.000 0.299 184 F C 2.533 178.152 175.800 -0.301 0.000 1.097 184 F CA 1.494 59.267 58.000 -0.379 0.000 1.264 184 F CB -0.368 38.402 39.000 -0.384 0.000 1.001 184 F HN 0.205 nan 8.300 nan 0.000 0.479 185 H N -0.392 118.623 119.070 -0.092 0.000 2.372 185 H HA -0.022 4.527 4.556 -0.012 0.000 0.301 185 H C 2.379 177.619 175.328 -0.147 0.000 1.065 185 H CA 1.736 57.705 56.048 -0.131 0.000 1.364 185 H CB -0.484 29.286 29.762 0.014 0.000 1.406 185 H HN 0.343 nan 8.280 nan 0.000 0.521 186 M N 0.466 120.068 119.600 0.003 0.000 2.159 186 M HA -0.168 4.306 4.480 -0.010 0.000 0.263 186 M C 2.151 178.464 176.300 0.022 0.000 1.063 186 M CA 0.959 56.270 55.300 0.019 0.000 1.110 186 M CB -0.393 32.240 32.600 0.055 0.000 1.374 186 M HN 0.281 nan 8.290 nan 0.000 0.411 187 N N 0.825 119.518 118.700 -0.012 0.000 2.334 187 N HA -0.177 4.557 4.740 -0.010 0.000 0.187 187 N C 1.352 176.837 175.510 -0.041 0.000 1.016 187 N CA 1.063 54.145 53.050 0.052 0.000 0.879 187 N CB 0.129 38.609 38.487 -0.012 0.000 0.965 187 N HN 0.371 nan 8.380 nan 0.000 0.438 188 I N 0.032 120.535 120.570 -0.112 0.000 2.681 188 I HA -0.033 4.131 4.170 -0.010 0.000 0.247 188 I C 1.926 178.016 176.117 -0.046 0.000 1.091 188 I CA 0.266 61.514 61.300 -0.087 0.000 1.442 188 I CB -0.135 37.794 38.000 -0.120 0.000 1.219 188 I HN -0.049 nan 8.210 nan 0.000 0.451 189 E N 0.929 121.108 120.200 -0.035 0.000 2.158 189 E HA 0.007 4.351 4.350 -0.010 0.000 0.191 189 E C 0.392 176.979 176.600 -0.021 0.000 0.982 189 E CA 0.622 57.005 56.400 -0.028 0.000 0.823 189 E CB -0.085 29.601 29.700 -0.024 0.000 0.766 189 E HN 0.372 nan 8.360 nan 0.000 0.468 190 E N 1.137 121.334 120.200 -0.005 0.000 2.313 190 E HA 0.087 4.431 4.350 -0.010 0.000 0.276 190 E C 1.380 177.977 176.600 -0.005 0.000 1.031 190 E CA -0.202 56.198 56.400 0.000 0.000 0.857 190 E CB 2.000 31.714 29.700 0.023 0.000 1.040 190 E HN -0.188 nan 8.360 nan 0.000 0.408 191 V N 2.561 122.467 119.914 -0.013 0.000 2.229 191 V HA -0.149 3.965 4.120 -0.010 0.000 0.243 191 V C 1.099 177.182 176.094 -0.017 0.000 1.042 191 V CA 1.316 63.605 62.300 -0.018 0.000 1.000 191 V CB -0.179 31.631 31.823 -0.021 0.000 0.637 191 V HN 0.616 nan 8.190 nan 0.000 0.446 192 N N -0.321 118.371 118.700 -0.014 0.000 2.524 192 N HA 0.294 5.028 4.740 -0.010 0.000 0.261 192 N C 0.505 176.013 175.510 -0.003 0.000 0.998 192 N CA -0.151 52.889 53.050 -0.017 0.000 0.915 192 N CB 1.762 40.237 38.487 -0.020 0.000 1.187 192 N HN 0.212 nan 8.380 nan 0.000 0.507 193 I N 3.976 124.548 120.570 0.004 0.000 2.163 193 I HA -0.144 4.019 4.170 -0.010 0.000 0.243 193 I C -0.819 175.316 176.117 0.030 0.000 1.085 193 I CA 1.051 62.376 61.300 0.041 0.000 1.347 193 I CB -0.904 37.151 38.000 0.090 0.000 1.044 193 I HN 0.446 nan 8.210 nan 0.000 0.408 194 P HA -0.162 nan 4.420 nan 0.000 0.215 194 P C 1.467 178.764 177.300 -0.004 0.000 1.153 194 P CA 1.281 64.378 63.100 -0.004 0.000 0.853 194 P CB -0.009 31.682 31.700 -0.014 0.000 0.788 195 E N -0.598 119.599 120.200 -0.005 0.000 2.110 195 E HA -0.100 4.244 4.350 -0.010 0.000 0.193 195 E C 2.114 178.714 176.600 0.000 0.000 0.988 195 E CA 1.119 57.517 56.400 -0.004 0.000 0.804 195 E CB -0.771 28.925 29.700 -0.007 0.000 0.745 195 E HN 0.207 nan 8.360 nan 0.000 0.458 196 S N 1.044 116.748 115.700 0.006 0.000 2.368 196 S HA -0.082 4.382 4.470 -0.010 0.000 0.225 196 S C 2.134 176.742 174.600 0.013 0.000 1.030 196 S CA 0.735 58.941 58.200 0.010 0.000 0.999 196 S CB -0.203 63.009 63.200 0.021 0.000 0.844 196 S HN 0.206 nan 8.310 nan 0.000 0.459 197 L N 0.992 122.224 121.223 0.014 0.000 2.141 197 L HA -0.090 4.244 4.340 -0.010 0.000 0.209 197 L C 2.337 179.202 176.870 -0.008 0.000 1.094 197 L CA 1.114 55.953 54.840 -0.002 0.000 0.763 197 L CB -0.406 41.632 42.059 -0.035 0.000 0.908 197 L HN 0.260 nan 8.230 nan 0.000 0.437 198 K N -0.235 120.162 120.400 -0.004 0.000 2.155 198 K HA -0.075 4.239 4.320 -0.010 0.000 0.203 198 K C 2.210 178.815 176.600 0.009 0.000 1.052 198 K CA 0.759 57.047 56.287 0.002 0.000 0.948 198 K CB -0.005 32.496 32.500 0.000 0.000 0.728 198 K HN 0.293 nan 8.250 nan 0.000 0.448 199 R N 0.452 120.956 120.500 0.007 0.000 2.092 199 R HA -0.037 4.297 4.340 -0.010 0.000 0.231 199 R C 2.347 178.655 176.300 0.013 0.000 1.119 199 R CA 1.128 57.233 56.100 0.008 0.000 0.970 199 R CB -0.264 30.038 30.300 0.002 0.000 0.864 199 R HN 0.143 nan 8.270 nan 0.000 0.440 200 A N 0.931 123.760 122.820 0.016 0.000 1.873 200 A HA 0.068 4.381 4.320 -0.010 0.000 0.215 200 A C 1.685 179.296 177.584 0.044 0.000 1.186 200 A CA 1.463 53.514 52.037 0.024 0.000 0.616 200 A CB -0.923 18.093 19.000 0.027 0.000 0.823 200 A HN 0.457 nan 8.150 nan 0.000 0.442 201 G N 0.425 109.253 108.800 0.045 0.000 2.685 201 G HA2 -0.499 3.454 3.960 -0.010 0.000 0.329 201 G HA3 -0.499 3.454 3.960 -0.010 0.000 0.329 201 G C 0.975 175.943 174.900 0.115 0.000 1.271 201 G CA 1.442 46.581 45.100 0.065 0.000 1.003 201 G HN 1.062 nan 8.290 nan 0.000 0.549 202 E N 0.438 120.709 120.200 0.118 0.000 2.333 202 E HA -0.080 4.264 4.350 -0.010 0.000 0.198 202 E C 1.880 178.644 176.600 0.273 0.000 1.007 202 E CA 1.359 57.862 56.400 0.173 0.000 0.845 202 E CB -0.116 29.665 29.700 0.135 0.000 0.766 202 E HN 0.434 nan 8.360 nan 0.000 0.507 203 K N 0.691 121.193 120.400 0.170 0.000 2.365 203 K HA 0.011 4.325 4.320 -0.010 0.000 0.199 203 K C 0.731 177.381 176.600 0.082 0.000 1.045 203 K CA 0.074 56.393 56.287 0.054 0.000 0.962 203 K CB -0.348 32.128 32.500 -0.039 0.000 0.759 203 K HN 0.199 nan 8.250 nan 0.000 0.469 204 L N 1.895 123.259 121.223 0.235 0.000 2.515 204 L HA -0.010 4.324 4.340 -0.010 0.000 0.281 204 L C 0.353 177.598 176.870 0.625 0.000 1.131 204 L CA 0.324 55.341 54.840 0.295 0.000 0.905 204 L CB -0.093 42.067 42.059 0.167 0.000 1.246 204 L HN 0.006 nan 8.230 nan 0.000 0.463 205 Y N 2.916 123.394 120.300 0.298 0.000 2.503 205 Y HA 0.227 4.771 4.550 -0.009 0.000 0.277 205 Y C 0.728 176.914 175.900 0.478 0.000 1.102 205 Y CA -0.262 58.029 58.100 0.317 0.000 1.261 205 Y CB -0.178 38.404 38.460 0.203 0.000 1.096 205 Y HN 0.703 nan 8.280 nan 0.000 0.546 206 H N -1.750 117.617 119.070 0.495 0.000 3.016 206 H HA 0.456 5.006 4.556 -0.010 0.000 0.362 206 H C -2.113 173.442 175.328 0.378 0.000 1.233 206 H CA -1.626 54.686 56.048 0.441 0.000 1.124 206 H CB 1.642 31.557 29.762 0.255 0.000 1.850 206 H HN -0.223 nan 8.280 nan 0.000 0.549 207 F N 2.159 121.968 119.950 -0.236 0.000 2.574 207 F HA 0.396 4.917 4.527 -0.011 0.000 0.313 207 F C -1.138 174.598 175.800 -0.107 0.000 1.130 207 F CA -0.266 57.613 58.000 -0.201 0.000 0.936 207 F CB 1.366 40.195 39.000 -0.285 0.000 1.219 207 F HN 0.639 nan 8.300 nan 0.000 0.445 208 H N 3.852 122.594 119.070 -0.546 0.000 2.457 208 H HA 0.720 5.269 4.556 -0.011 0.000 0.335 208 H C -1.294 173.762 175.328 -0.454 0.000 1.115 208 H CA -1.085 54.759 56.048 -0.340 0.000 1.219 208 H CB 2.378 32.036 29.762 -0.173 0.000 1.471 208 H HN 0.433 nan 8.280 nan 0.000 0.491 209 V N 2.488 122.358 119.914 -0.073 0.000 2.656 209 V HA 0.771 4.885 4.120 -0.010 0.000 0.307 209 V C -1.135 174.972 176.094 0.022 0.000 1.051 209 V CA -0.177 62.126 62.300 0.004 0.000 0.893 209 V CB 1.444 33.365 31.823 0.163 0.000 0.999 209 V HN 0.961 nan 8.190 nan 0.000 0.426 210 A N 4.177 127.054 122.820 0.095 0.000 2.599 210 A HA 0.584 4.897 4.320 -0.010 0.000 0.294 210 A C -1.135 176.582 177.584 0.221 0.000 1.055 210 A CA -0.606 51.493 52.037 0.104 0.000 0.683 210 A CB 1.507 20.490 19.000 -0.028 0.000 1.278 210 A HN 0.692 nan 8.150 nan 0.000 0.412 211 D N 0.398 120.963 120.400 0.274 0.000 2.414 211 D HA 0.294 4.927 4.640 -0.010 0.000 0.251 211 D C 1.877 178.224 176.300 0.078 0.000 1.252 211 D CA 0.778 54.926 54.000 0.247 0.000 0.999 211 D CB 1.307 42.276 40.800 0.282 0.000 1.093 211 D HN 0.608 nan 8.370 nan 0.000 0.515 212 S N 0.682 116.347 115.700 -0.060 0.000 2.402 212 S HA -0.259 4.205 4.470 -0.010 0.000 0.233 212 S C 1.086 175.687 174.600 0.001 0.000 1.030 212 S CA 1.428 59.537 58.200 -0.152 0.000 1.003 212 S CB -0.394 62.437 63.200 -0.615 0.000 0.813 212 S HN 0.578 nan 8.310 nan 0.000 0.477 213 N N 0.708 119.364 118.700 -0.074 0.000 2.270 213 N HA 0.150 4.884 4.740 -0.010 0.000 0.198 213 N C 0.586 176.123 175.510 0.044 0.000 1.117 213 N CA 0.254 53.245 53.050 -0.097 0.000 0.845 213 N CB -0.481 37.645 38.487 -0.601 0.000 0.980 213 N HN 0.552 nan 8.380 nan 0.000 0.486 214 R N -1.679 118.894 120.500 0.122 0.000 3.936 214 R HA -0.139 4.195 4.340 -0.010 0.000 0.366 214 R C -1.028 175.374 176.300 0.170 0.000 1.158 214 R CA 0.433 56.482 56.100 -0.084 0.000 0.969 214 R CB -1.606 28.289 30.300 -0.674 0.000 1.504 214 R HN 0.219 nan 8.270 nan 0.000 0.538 215 W N -0.068 121.210 121.300 -0.037 0.000 2.116 215 W HA 0.626 5.282 4.660 -0.007 0.000 0.374 215 W C 0.849 177.371 176.519 0.006 0.000 1.445 215 W CA -0.379 56.954 57.345 -0.020 0.000 1.582 215 W CB -0.078 29.388 29.460 0.011 0.000 1.263 215 W HN 0.204 nan 8.180 nan 0.000 0.683 216 A N 2.567 125.526 122.820 0.233 0.000 2.540 216 A HA 0.229 4.543 4.320 -0.010 0.000 0.239 216 A C -2.174 175.513 177.584 0.172 0.000 1.061 216 A CA -0.765 51.357 52.037 0.141 0.000 0.758 216 A CB -1.062 17.994 19.000 0.095 0.000 0.991 216 A HN 0.268 nan 8.150 nan 0.000 0.502 217 P HA 0.181 nan 4.420 nan 0.000 0.260 217 P C 1.082 178.419 177.300 0.061 0.000 1.172 217 P CA 2.158 65.261 63.100 0.006 0.000 0.760 217 P CB 0.519 31.947 31.700 -0.455 0.000 0.773 218 G N 1.901 110.845 108.800 0.240 0.000 2.218 218 G HA2 -0.243 3.711 3.960 -0.010 0.000 0.216 218 G HA3 -0.243 3.711 3.960 -0.010 0.000 0.216 218 G C 0.750 175.772 174.900 0.203 0.000 0.994 218 G CA 0.018 45.236 45.100 0.198 0.000 0.637 218 G HN 0.553 nan 8.290 nan 0.000 0.505 219 C N 1.668 121.109 119.300 0.236 0.000 2.884 219 C HA 0.682 5.136 4.460 -0.010 0.000 0.287 219 C C 1.798 176.866 174.990 0.131 0.000 1.310 219 C CA 0.352 59.519 59.018 0.248 0.000 1.725 219 C CB -0.760 27.235 27.740 0.423 0.000 2.060 219 C HN 0.905 nan 8.230 nan 0.000 0.618 220 G N 0.227 109.091 108.800 0.108 0.000 3.252 220 G HA2 0.461 4.415 3.960 -0.010 0.000 0.181 220 G HA3 0.461 4.415 3.960 -0.010 0.000 0.181 220 G C -0.123 174.797 174.900 0.034 0.000 1.187 220 G CA -0.081 44.988 45.100 -0.052 0.000 0.886 220 G HN 0.519 nan 8.290 nan 0.000 0.615 221 H N -2.089 117.027 119.070 0.077 0.000 2.885 221 H HA 0.445 4.995 4.556 -0.011 0.000 0.254 221 H C -0.369 174.976 175.328 0.028 0.000 1.185 221 H CA -1.055 55.022 56.048 0.047 0.000 1.029 221 H CB -0.463 29.298 29.762 -0.002 0.000 1.743 221 H HN 0.225 nan 8.280 nan 0.000 0.632 222 F N 2.418 122.264 119.950 -0.173 0.000 2.484 222 F HA 0.202 4.721 4.527 -0.012 0.000 0.360 222 F C 0.392 176.020 175.800 -0.286 0.000 1.101 222 F CA -0.660 57.164 58.000 -0.294 0.000 1.251 222 F CB 0.776 39.417 39.000 -0.598 0.000 1.132 222 F HN 0.217 nan 8.300 nan 0.000 0.570 223 D N 5.765 125.587 120.400 -0.963 0.000 2.435 223 D HA 0.045 4.678 4.640 -0.010 0.000 0.230 223 D C 0.505 176.530 176.300 -0.457 0.000 1.215 223 D CA 0.174 53.853 54.000 -0.536 0.000 0.947 223 D CB -0.371 40.175 40.800 -0.423 0.000 1.048 223 D HN 0.413 nan 8.370 nan 0.000 0.512 224 F N 1.888 121.935 119.950 0.162 0.000 2.367 224 F HA 0.099 4.622 4.527 -0.007 0.000 0.298 224 F C 2.344 178.374 175.800 0.382 0.000 1.094 224 F CA 0.369 58.630 58.000 0.434 0.000 1.409 224 F CB -0.052 39.250 39.000 0.504 0.000 1.064 224 F HN 0.261 nan 8.300 nan 0.000 0.528 225 R N -0.151 120.566 120.500 0.362 0.000 2.094 225 R HA -0.160 4.174 4.340 -0.010 0.000 0.239 225 R C 2.331 178.755 176.300 0.207 0.000 1.137 225 R CA 1.863 58.110 56.100 0.245 0.000 0.943 225 R CB -0.864 29.513 30.300 0.128 0.000 0.850 225 R HN 0.166 nan 8.270 nan 0.000 0.433 226 S N 0.313 116.079 115.700 0.110 0.000 2.368 226 S HA -0.101 4.363 4.470 -0.010 0.000 0.225 226 S C 2.139 176.784 174.600 0.075 0.000 1.030 226 S CA 1.178 59.411 58.200 0.055 0.000 0.999 226 S CB -0.185 63.001 63.200 -0.024 0.000 0.844 226 S HN 0.078 nan 8.310 nan 0.000 0.459 227 V N 1.083 121.066 119.914 0.115 0.000 2.255 227 V HA -0.195 3.919 4.120 -0.010 0.000 0.247 227 V C 1.921 177.981 176.094 -0.056 0.000 1.051 227 V CA 1.835 64.177 62.300 0.069 0.000 1.018 227 V CB -0.781 31.180 31.823 0.230 0.000 0.641 227 V HN 0.429 nan 8.190 nan 0.000 0.445 228 F N 0.457 120.461 119.950 0.090 0.000 2.234 228 F HA -0.106 4.415 4.527 -0.010 0.000 0.299 228 F C 2.372 178.179 175.800 0.011 0.000 1.087 228 F CA 1.318 59.339 58.000 0.035 0.000 1.340 228 F CB -0.487 38.556 39.000 0.071 0.000 1.031 228 F HN 0.199 nan 8.300 nan 0.000 0.500 229 N N -0.343 118.458 118.700 0.169 0.000 2.142 229 N HA -0.123 4.611 4.740 -0.010 0.000 0.186 229 N C 1.851 177.385 175.510 0.041 0.000 1.023 229 N CA 1.862 54.968 53.050 0.094 0.000 0.852 229 N CB -0.730 37.799 38.487 0.070 0.000 0.998 229 N HN 0.200 nan 8.380 nan 0.000 0.424 230 T N 2.017 116.575 114.554 0.006 0.000 2.821 230 T HA 0.052 4.396 4.350 -0.010 0.000 0.267 230 T C 2.160 176.825 174.700 -0.058 0.000 1.046 230 T CA 0.457 62.541 62.100 -0.028 0.000 1.139 230 T CB -0.140 68.702 68.868 -0.044 0.000 0.871 230 T HN 0.131 nan 8.240 nan 0.000 0.454 231 L N 0.745 121.893 121.223 -0.125 0.000 2.042 231 L HA -0.134 4.200 4.340 -0.010 0.000 0.210 231 L C 2.654 179.524 176.870 -0.001 0.000 1.076 231 L CA 1.229 55.975 54.840 -0.155 0.000 0.749 231 L CB -0.487 41.361 42.059 -0.351 0.000 0.893 231 L HN 0.181 nan 8.230 nan 0.000 0.432 232 K N 0.889 121.308 120.400 0.031 0.000 2.026 232 K HA -0.236 4.077 4.320 -0.010 0.000 0.208 232 K C 1.971 178.592 176.600 0.035 0.000 1.048 232 K CA 1.726 58.045 56.287 0.053 0.000 0.929 232 K CB -0.290 32.249 32.500 0.066 0.000 0.713 232 K HN 0.244 nan 8.250 nan 0.000 0.439 233 E N -0.558 119.657 120.200 0.024 0.000 2.160 233 E HA -0.185 4.159 4.350 -0.010 0.000 0.195 233 E C 1.435 178.046 176.600 0.019 0.000 0.991 233 E CA 1.244 57.655 56.400 0.018 0.000 0.810 233 E CB -0.083 29.624 29.700 0.012 0.000 0.742 233 E HN 0.358 nan 8.360 nan 0.000 0.466 234 I N -0.327 120.255 120.570 0.021 0.000 3.793 234 I HA 0.185 4.349 4.170 -0.010 0.000 0.315 234 I C 1.074 177.223 176.117 0.054 0.000 1.275 234 I CA 1.053 62.373 61.300 0.033 0.000 1.214 234 I CB 0.253 38.270 38.000 0.027 0.000 1.018 234 I HN 0.241 nan 8.210 nan 0.000 0.439 235 G N 0.266 109.096 108.800 0.050 0.000 2.153 235 G HA2 -0.372 3.582 3.960 -0.010 0.000 0.252 235 G HA3 -0.372 3.582 3.960 -0.010 0.000 0.252 235 G C 0.335 175.265 174.900 0.050 0.000 0.994 235 G CA 0.272 45.396 45.100 0.040 0.000 0.698 235 G HN 0.434 nan 8.290 nan 0.000 0.521 236 Y N 1.170 121.443 120.300 -0.046 0.000 2.729 236 Y HA 0.294 4.839 4.550 -0.009 0.000 0.331 236 Y C 1.022 176.892 175.900 -0.050 0.000 1.208 236 Y CA 1.121 59.187 58.100 -0.057 0.000 1.521 236 Y CB 0.103 38.489 38.460 -0.123 0.000 1.233 236 Y HN 0.244 nan 8.280 nan 0.000 0.539 237 N N 5.171 123.561 118.700 -0.517 0.000 2.377 237 N HA 0.227 4.960 4.740 -0.010 0.000 0.259 237 N C -0.188 175.006 175.510 -0.526 0.000 1.332 237 N CA -0.314 52.506 53.050 -0.383 0.000 0.877 237 N CB 0.597 38.956 38.487 -0.214 0.000 1.299 237 N HN 0.513 nan 8.380 nan 0.000 0.501 238 R N -0.337 119.599 120.500 -0.940 0.000 2.942 238 R HA 0.384 4.718 4.340 -0.010 0.000 0.212 238 R C -0.697 175.402 176.300 -0.334 0.000 1.562 238 R CA -0.531 55.192 56.100 -0.628 0.000 0.941 238 R CB 0.165 30.186 30.300 -0.466 0.000 2.365 238 R HN 0.013 nan 8.270 nan 0.000 0.524 239 Y N 0.143 120.547 120.300 0.173 0.000 2.299 239 Y HA 0.257 4.800 4.550 -0.011 0.000 0.326 239 Y C -0.010 176.094 175.900 0.339 0.000 1.164 239 Y CA -0.393 57.879 58.100 0.287 0.000 1.234 239 Y CB 1.306 39.978 38.460 0.353 0.000 1.219 239 Y HN 0.002 nan 8.280 nan 0.000 0.497 240 V N 3.061 123.268 119.914 0.489 0.000 2.304 240 V HA 0.253 4.367 4.120 -0.010 0.000 0.278 240 V C -0.331 175.975 176.094 0.354 0.000 1.018 240 V CA -0.581 61.978 62.300 0.432 0.000 0.814 240 V CB 1.194 33.294 31.823 0.461 0.000 1.021 240 V HN 0.769 nan 8.190 nan 0.000 0.440 241 S N 4.325 120.163 115.700 0.230 0.000 2.442 241 S HA 0.552 5.016 4.470 -0.010 0.000 0.297 241 S C -0.289 174.358 174.600 0.079 0.000 1.131 241 S CA -0.477 57.831 58.200 0.180 0.000 1.092 241 S CB 1.367 64.691 63.200 0.207 0.000 0.998 241 S HN 0.441 nan 8.310 nan 0.000 0.478 242 V N 5.592 125.532 119.914 0.043 0.000 2.439 242 V HA 0.280 4.394 4.120 -0.010 0.000 0.271 242 V C 0.504 176.502 176.094 -0.159 0.000 1.040 242 V CA 0.147 62.434 62.300 -0.021 0.000 1.002 242 V CB 0.711 32.560 31.823 0.042 0.000 1.000 242 V HN 0.889 nan 8.190 nan 0.000 0.477 243 E N 5.130 125.199 120.200 -0.218 0.000 2.518 243 E HA 0.475 4.819 4.350 -0.010 0.000 0.240 243 E C -0.830 175.649 176.600 -0.201 0.000 0.996 243 E CA -0.442 55.783 56.400 -0.293 0.000 0.768 243 E CB 1.173 30.523 29.700 -0.583 0.000 1.329 243 E HN 0.921 nan 8.360 nan 0.000 0.408 244 C N 1.449 120.662 119.300 -0.145 0.000 3.154 244 C HA 0.642 5.096 4.460 -0.010 0.000 0.312 244 C C -0.035 174.888 174.990 -0.113 0.000 1.349 244 C CA -1.164 57.786 59.018 -0.113 0.000 1.518 244 C CB 0.170 27.889 27.740 -0.035 0.000 1.934 244 C HN 0.616 nan 8.230 nan 0.000 0.462 245 L N 2.202 123.365 121.223 -0.101 0.000 2.464 245 L HA 0.332 4.666 4.340 -0.010 0.000 0.264 245 L C -1.334 175.447 176.870 -0.148 0.000 1.199 245 L CA -1.111 53.659 54.840 -0.118 0.000 0.818 245 L CB 0.658 42.658 42.059 -0.097 0.000 1.102 245 L HN 0.593 nan 8.230 nan 0.000 0.473 246 P HA 0.127 nan 4.420 nan 0.000 0.249 246 P C -0.816 176.336 177.300 -0.246 0.000 1.686 246 P CA 0.496 63.498 63.100 -0.163 0.000 0.873 246 P CB -0.161 31.461 31.700 -0.130 0.000 1.828 247 L N 1.530 122.540 121.223 -0.356 0.000 2.401 247 L HA 0.558 4.892 4.340 -0.010 0.000 0.266 247 L C -2.414 174.149 176.870 -0.512 0.000 0.991 247 L CA -2.672 51.788 54.840 -0.633 0.000 0.818 247 L CB 3.348 44.664 42.059 -1.238 0.000 1.321 247 L HN -0.149 nan 8.230 nan 0.000 0.413 248 P HA 0.212 nan 4.420 nan 0.000 0.282 248 P C 0.480 177.639 177.300 -0.235 0.000 1.259 248 P CA 0.086 62.919 63.100 -0.445 0.000 0.826 248 P CB 1.729 33.276 31.700 -0.255 0.000 1.064 249 G N -0.017 108.658 108.800 -0.208 0.000 2.189 249 G HA2 0.013 3.966 3.960 -0.010 0.000 0.267 249 G HA3 0.013 3.966 3.960 -0.010 0.000 0.267 249 G C 0.505 175.336 174.900 -0.115 0.000 0.975 249 G CA 0.522 45.545 45.100 -0.127 0.000 0.644 249 G HN 1.124 nan 8.290 nan 0.000 0.537 250 G N -2.198 106.515 108.800 -0.145 0.000 2.479 250 G HA2 0.194 4.148 3.960 -0.010 0.000 0.686 250 G HA3 0.194 4.148 3.960 -0.010 0.000 0.686 250 G C 0.592 175.431 174.900 -0.102 0.000 1.295 250 G CA 0.535 45.565 45.100 -0.116 0.000 0.922 250 G HN 1.215 nan 8.290 nan 0.000 0.582 251 M N 0.004 119.551 119.600 -0.088 0.000 2.073 251 M HA -0.102 4.371 4.480 -0.010 0.000 0.258 251 M C 2.348 178.616 176.300 -0.054 0.000 1.070 251 M CA 2.958 58.212 55.300 -0.077 0.000 1.103 251 M CB -0.363 32.193 32.600 -0.075 0.000 1.321 251 M HN 0.765 nan 8.290 nan 0.000 0.405 252 E N -0.315 119.858 120.200 -0.045 0.000 2.051 252 E HA -0.261 4.082 4.350 -0.010 0.000 0.192 252 E C 1.952 178.545 176.600 -0.012 0.000 0.991 252 E CA 1.637 58.022 56.400 -0.026 0.000 0.799 252 E CB -0.299 29.384 29.700 -0.030 0.000 0.748 252 E HN 0.630 nan 8.360 nan 0.000 0.449 253 E N 0.689 120.873 120.200 -0.026 0.000 2.058 253 E HA -0.229 4.115 4.350 -0.010 0.000 0.194 253 E C 2.081 178.679 176.600 -0.003 0.000 0.997 253 E CA 1.053 57.442 56.400 -0.018 0.000 0.801 253 E CB -0.074 29.603 29.700 -0.038 0.000 0.746 253 E HN 0.211 nan 8.360 nan 0.000 0.450 254 A N 1.217 124.021 122.820 -0.026 0.000 1.883 254 A HA -0.153 4.161 4.320 -0.010 0.000 0.217 254 A C 2.408 180.022 177.584 0.050 0.000 1.186 254 A CA 2.036 54.066 52.037 -0.012 0.000 0.624 254 A CB -0.861 18.102 19.000 -0.062 0.000 0.822 254 A HN 0.426 nan 8.150 nan 0.000 0.444 255 A N -0.451 122.406 122.820 0.062 0.000 1.933 255 A HA -0.159 4.154 4.320 -0.010 0.000 0.218 255 A C 1.917 179.655 177.584 0.255 0.000 1.175 255 A CA 1.727 53.866 52.037 0.170 0.000 0.628 255 A CB -0.467 18.608 19.000 0.125 0.000 0.814 255 A HN 0.657 nan 8.150 nan 0.000 0.444 256 E N -0.313 119.968 120.200 0.135 0.000 2.047 256 E HA -0.101 4.243 4.350 -0.010 0.000 0.191 256 E C 1.876 178.552 176.600 0.127 0.000 0.987 256 E CA 1.177 57.638 56.400 0.101 0.000 0.799 256 E CB -0.257 29.465 29.700 0.036 0.000 0.752 256 E HN 0.681 nan 8.360 nan 0.000 0.449 257 I N 1.214 121.840 120.570 0.093 0.000 2.226 257 I HA -0.291 3.873 4.170 -0.010 0.000 0.245 257 I C 2.548 178.715 176.117 0.083 0.000 1.100 257 I CA 0.959 62.307 61.300 0.079 0.000 1.374 257 I CB -0.355 37.684 38.000 0.066 0.000 1.057 257 I HN 0.102 nan 8.210 nan 0.000 0.413 258 A N 0.814 123.701 122.820 0.112 0.000 1.865 258 A HA -0.290 4.024 4.320 -0.010 0.000 0.217 258 A C 2.272 179.904 177.584 0.081 0.000 1.191 258 A CA 1.767 53.863 52.037 0.098 0.000 0.623 258 A CB -1.140 17.962 19.000 0.169 0.000 0.826 258 A HN 0.444 nan 8.150 nan 0.000 0.444 259 F N 0.685 120.633 119.950 -0.004 0.000 2.095 259 F HA -0.198 4.323 4.527 -0.010 0.000 0.298 259 F C 2.269 177.983 175.800 -0.143 0.000 1.104 259 F CA 2.337 60.233 58.000 -0.172 0.000 1.232 259 F CB -0.161 38.626 39.000 -0.356 0.000 0.987 259 F HN 0.135 nan 8.300 nan 0.000 0.475 260 K N -0.596 119.860 120.400 0.093 0.000 2.063 260 K HA -0.158 4.156 4.320 -0.010 0.000 0.208 260 K C 1.977 178.505 176.600 -0.120 0.000 1.048 260 K CA 2.032 58.321 56.287 0.004 0.000 0.928 260 K CB -0.639 31.896 32.500 0.059 0.000 0.713 260 K HN 0.275 nan 8.250 nan 0.000 0.442 261 T N 2.080 116.568 114.554 -0.111 0.000 2.674 261 T HA -0.120 4.224 4.350 -0.010 0.000 0.265 261 T C 1.920 176.450 174.700 -0.285 0.000 1.039 261 T CA 1.202 63.208 62.100 -0.157 0.000 1.150 261 T CB -0.248 68.531 68.868 -0.149 0.000 0.864 261 T HN 0.103 nan 8.240 nan 0.000 0.427 262 L N 0.453 121.472 121.223 -0.340 0.000 2.046 262 L HA -0.079 4.255 4.340 -0.010 0.000 0.208 262 L C 2.673 179.238 176.870 -0.507 0.000 1.077 262 L CA 1.117 55.688 54.840 -0.447 0.000 0.747 262 L CB -0.500 41.398 42.059 -0.270 0.000 0.896 262 L HN 0.140 nan 8.230 nan 0.000 0.432 263 K N 0.820 120.899 120.400 -0.535 0.000 2.032 263 K HA -0.255 4.059 4.320 -0.010 0.000 0.209 263 K C 2.006 178.414 176.600 -0.320 0.000 1.048 263 K CA 1.757 57.743 56.287 -0.502 0.000 0.927 263 K CB -0.195 31.938 32.500 -0.613 0.000 0.712 263 K HN 0.262 nan 8.250 nan 0.000 0.441 264 E N -0.350 119.691 120.200 -0.265 0.000 2.106 264 E HA -0.138 4.206 4.350 -0.010 0.000 0.192 264 E C 1.942 178.413 176.600 -0.215 0.000 0.984 264 E CA 1.003 57.291 56.400 -0.186 0.000 0.806 264 E CB -0.051 29.572 29.700 -0.129 0.000 0.750 264 E HN 0.282 nan 8.360 nan 0.000 0.458 265 L N 0.468 121.489 121.223 -0.336 0.000 2.046 265 L HA -0.191 4.143 4.340 -0.010 0.000 0.208 265 L C 2.413 179.055 176.870 -0.379 0.000 1.077 265 L CA 0.955 55.546 54.840 -0.415 0.000 0.747 265 L CB -0.296 41.272 42.059 -0.819 0.000 0.896 265 L HN 0.235 nan 8.230 nan 0.000 0.432 266 I N 0.135 120.452 120.570 -0.421 0.000 2.133 266 I HA -0.277 3.887 4.170 -0.010 0.000 0.238 266 I C 2.440 178.495 176.117 -0.104 0.000 1.074 266 I CA 1.401 62.581 61.300 -0.201 0.000 1.342 266 I CB -0.335 37.568 38.000 -0.162 0.000 1.053 266 I HN 0.281 nan 8.210 nan 0.000 0.404 267 I N -0.160 120.338 120.570 -0.121 0.000 2.454 267 I HA -0.124 4.040 4.170 -0.010 0.000 0.254 267 I C 0.916 177.002 176.117 -0.053 0.000 1.156 267 I CA 1.037 62.292 61.300 -0.075 0.000 1.433 267 I CB -1.011 36.944 38.000 -0.075 0.000 1.082 267 I HN 0.058 nan 8.210 nan 0.000 0.432 268 K N 0.000 120.362 120.400 -0.064 0.000 2.780 268 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 268 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 268 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 268 K HN 0.000 nan 8.250 nan 0.000 0.543