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 1q8f_1_B DATA FIRST_RESID 3 DATA SEQUENCE KRKIILDCDP GHDDAIAIMM AAKHPAIDLL GITIVAGNQT LDKTLINGLN DATA SEQUENCE VCQKLEINVP VYAGMPQPIM RQQIVADNIH GDTGLDGPVF EPLTRQAEST DATA SEQUENCE HAVKYIIDTL MASDGDITLV PVGPLSNIAV AMRMQPAILP KIREIVLMGG DATA SEQUENCE AYGTGNFTPS AEFNIFADPE AARVVFTSGV PLVMMGLDLT NQTVCTPDVI DATA SEQUENCE ARMERAGGPA GELFSDIMNF TLKTQFENYG LAGGPVHDAT CIGYLINPDG DATA SEQUENCE IKTQEMYVEV DVNSGPCYGR TVCDELGVLG KPANTKVGIT IDTDWFWGLV DATA SEQUENCE EECVRGYI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.627 176.600 0.044 0.000 0.988 3 K CA 0.000 56.316 56.287 0.048 0.000 0.838 3 K CB 0.000 32.528 32.500 0.047 0.000 1.064 4 R N 2.500 123.031 120.500 0.052 0.000 2.216 4 R HA 0.210 4.547 4.340 -0.006 0.000 0.332 4 R C -0.391 175.941 176.300 0.054 0.000 1.056 4 R CA -0.372 55.757 56.100 0.049 0.000 0.901 4 R CB 0.579 30.910 30.300 0.052 0.000 1.039 4 R HN 0.437 nan 8.270 nan 0.000 0.456 5 K N 3.884 124.311 120.400 0.045 0.000 2.368 5 K HA 0.259 4.575 4.320 -0.006 0.000 0.282 5 K C 0.596 177.225 176.600 0.049 0.000 1.035 5 K CA 0.105 56.420 56.287 0.047 0.000 0.973 5 K CB 0.600 33.122 32.500 0.035 0.000 0.957 5 K HN 0.551 nan 8.250 nan 0.000 0.474 6 I N -0.562 120.045 120.570 0.062 0.000 2.865 6 I HA 0.522 4.689 4.170 -0.006 0.000 0.302 6 I C -1.003 175.162 176.117 0.081 0.000 1.140 6 I CA -1.202 60.137 61.300 0.065 0.000 1.021 6 I CB 1.778 39.823 38.000 0.074 0.000 1.233 6 I HN 0.413 nan 8.210 nan 0.000 0.427 7 I N 4.837 125.452 120.570 0.075 0.000 2.362 7 I HA 0.341 4.507 4.170 -0.006 0.000 0.289 7 I C -0.982 175.192 176.117 0.095 0.000 0.994 7 I CA -0.763 60.604 61.300 0.112 0.000 1.158 7 I CB 1.887 39.944 38.000 0.096 0.000 1.315 7 I HN 0.436 nan 8.210 nan 0.000 0.451 8 L N 6.842 128.129 121.223 0.107 0.000 2.255 8 L HA 0.403 4.739 4.340 -0.006 0.000 0.289 8 L C -0.666 176.253 176.870 0.082 0.000 1.046 8 L CA 0.138 55.029 54.840 0.086 0.000 0.816 8 L CB 0.904 43.014 42.059 0.085 0.000 1.197 8 L HN 0.480 nan 8.230 nan 0.000 0.427 9 D N 4.489 124.928 120.400 0.065 0.000 2.303 9 D HA 0.607 5.243 4.640 -0.006 0.000 0.236 9 D C -0.865 175.462 176.300 0.044 0.000 1.068 9 D CA -0.160 53.873 54.000 0.054 0.000 0.830 9 D CB 0.725 41.551 40.800 0.043 0.000 1.109 9 D HN 0.789 nan 8.370 nan 0.000 0.496 10 C N 2.377 121.699 119.300 0.036 0.000 3.318 10 C HA 0.749 5.205 4.460 -0.006 0.000 0.322 10 C C -1.508 173.493 174.990 0.018 0.000 1.398 10 C CA -0.909 58.128 59.018 0.033 0.000 1.339 10 C CB 1.770 29.531 27.740 0.035 0.000 1.668 10 C HN 0.653 nan 8.230 nan 0.000 0.462 11 D N -0.917 119.492 120.400 0.015 0.000 2.613 11 D HA 0.343 4.980 4.640 -0.006 0.000 0.312 11 D C -3.017 173.257 176.300 -0.043 0.000 1.202 11 D CA -1.287 52.713 54.000 -0.000 0.000 0.825 11 D CB 0.223 41.045 40.800 0.037 0.000 1.113 11 D HN 0.369 nan 8.370 nan 0.000 0.502 12 P HA 0.374 nan 4.420 nan 0.000 0.267 12 P C 0.634 177.859 177.300 -0.124 0.000 1.209 12 P CA 0.835 63.887 63.100 -0.081 0.000 0.763 12 P CB 0.746 32.401 31.700 -0.074 0.000 0.816 13 G N 2.666 111.357 108.800 -0.182 0.000 3.439 13 G HA2 -0.164 3.793 3.960 -0.006 0.000 0.686 13 G HA3 -0.164 3.793 3.960 -0.006 0.000 0.686 13 G C 0.260 175.146 174.900 -0.023 0.000 1.075 13 G CA -0.638 44.337 45.100 -0.207 0.000 0.926 13 G HN 0.520 nan 8.290 nan 0.000 0.485 14 H N 1.329 120.477 119.070 0.131 0.000 2.293 14 H HA -0.064 4.488 4.556 -0.006 0.000 0.300 14 H C 2.502 177.896 175.328 0.111 0.000 1.082 14 H CA 2.319 58.463 56.048 0.160 0.000 1.308 14 H CB 0.198 30.106 29.762 0.243 0.000 1.375 14 H HN 0.695 nan 8.280 nan 0.000 0.495 15 D N 0.490 121.068 120.400 0.297 0.000 2.183 15 D HA -0.128 4.509 4.640 -0.006 0.000 0.203 15 D C 1.086 177.480 176.300 0.157 0.000 0.969 15 D CA 1.114 55.240 54.000 0.210 0.000 0.842 15 D CB -0.555 40.392 40.800 0.246 0.000 0.957 15 D HN 0.382 nan 8.370 nan 0.000 0.484 16 D N 1.579 122.053 120.400 0.123 0.000 2.133 16 D HA -0.119 4.517 4.640 -0.006 0.000 0.195 16 D C 2.194 178.532 176.300 0.064 0.000 0.997 16 D CA 2.197 56.245 54.000 0.080 0.000 0.840 16 D CB -0.255 40.566 40.800 0.035 0.000 0.947 16 D HN 0.370 nan 8.370 nan 0.000 0.452 17 A N 0.635 123.483 122.820 0.046 0.000 1.933 17 A HA -0.151 4.166 4.320 -0.006 0.000 0.218 17 A C 2.033 179.654 177.584 0.063 0.000 1.175 17 A CA 0.915 52.971 52.037 0.031 0.000 0.628 17 A CB -0.450 18.556 19.000 0.011 0.000 0.814 17 A HN 0.131 nan 8.150 nan 0.000 0.444 18 I N -0.054 120.572 120.570 0.094 0.000 2.252 18 I HA -0.184 3.983 4.170 -0.006 0.000 0.245 18 I C 2.909 179.115 176.117 0.148 0.000 1.102 18 I CA 1.306 62.691 61.300 0.142 0.000 1.385 18 I CB -1.763 36.345 38.000 0.180 0.000 1.064 18 I HN 0.344 nan 8.210 nan 0.000 0.414 19 A N 1.329 124.231 122.820 0.138 0.000 1.908 19 A HA -0.179 4.137 4.320 -0.006 0.000 0.218 19 A C 2.406 180.059 177.584 0.115 0.000 1.181 19 A CA 1.507 53.623 52.037 0.132 0.000 0.627 19 A CB -0.798 18.277 19.000 0.124 0.000 0.818 19 A HN 0.365 nan 8.150 nan 0.000 0.445 20 I N -0.910 119.716 120.570 0.094 0.000 2.179 20 I HA -0.279 3.888 4.170 -0.006 0.000 0.242 20 I C 2.754 178.939 176.117 0.114 0.000 1.088 20 I CA 1.601 62.952 61.300 0.085 0.000 1.357 20 I CB -0.286 37.742 38.000 0.047 0.000 1.051 20 I HN 0.405 nan 8.210 nan 0.000 0.409 21 M N 0.544 120.206 119.600 0.103 0.000 2.080 21 M HA -0.262 4.215 4.480 -0.006 0.000 0.260 21 M C 2.345 178.803 176.300 0.263 0.000 1.068 21 M CA 2.150 57.525 55.300 0.125 0.000 1.109 21 M CB -0.371 32.253 32.600 0.040 0.000 1.342 21 M HN 0.211 nan 8.290 nan 0.000 0.405 22 M N -0.503 119.213 119.600 0.194 0.000 2.123 22 M HA -0.101 4.376 4.480 -0.006 0.000 0.263 22 M C 2.304 178.707 176.300 0.173 0.000 1.069 22 M CA 1.682 57.088 55.300 0.178 0.000 1.133 22 M CB -0.681 31.985 32.600 0.110 0.000 1.356 22 M HN 0.401 nan 8.290 nan 0.000 0.415 23 A N 0.434 123.344 122.820 0.150 0.000 1.933 23 A HA -0.022 4.294 4.320 -0.006 0.000 0.218 23 A C 2.278 179.943 177.584 0.136 0.000 1.175 23 A CA 1.872 53.989 52.037 0.134 0.000 0.628 23 A CB -0.820 18.249 19.000 0.116 0.000 0.814 23 A HN 0.506 nan 8.150 nan 0.000 0.444 24 A N -1.478 121.435 122.820 0.155 0.000 2.167 24 A HA 0.122 4.438 4.320 -0.006 0.000 0.214 24 A C 1.921 179.565 177.584 0.099 0.000 1.151 24 A CA 1.887 54.008 52.037 0.140 0.000 0.735 24 A CB -0.137 18.968 19.000 0.175 0.000 0.802 24 A HN 0.411 nan 8.150 nan 0.000 0.467 25 K N -1.023 119.437 120.400 0.100 0.000 2.367 25 K HA 0.123 4.440 4.320 -0.006 0.000 0.198 25 K C 0.410 177.000 176.600 -0.016 0.000 1.132 25 K CA 0.122 56.382 56.287 -0.045 0.000 0.941 25 K CB -0.231 32.171 32.500 -0.165 0.000 1.052 25 K HN 0.477 nan 8.250 nan 0.000 0.507 26 H N 2.200 121.271 119.070 0.001 0.000 2.803 26 H HA 0.105 4.658 4.556 -0.006 0.000 0.330 26 H C -1.774 173.557 175.328 0.005 0.000 1.057 26 H CA -1.345 54.704 56.048 0.001 0.000 1.458 26 H CB 1.349 31.124 29.762 0.021 0.000 1.470 26 H HN 0.049 nan 8.280 nan 0.000 0.560 27 P HA -0.080 nan 4.420 nan 0.000 0.230 27 P C 0.487 177.843 177.300 0.094 0.000 1.158 27 P CA 1.020 64.089 63.100 -0.052 0.000 0.769 27 P CB 0.231 31.848 31.700 -0.140 0.000 0.807 28 A N -0.523 122.489 122.820 0.320 0.000 2.218 28 A HA 0.140 4.456 4.320 -0.006 0.000 0.209 28 A C 1.033 178.710 177.584 0.156 0.000 1.168 28 A CA 0.393 52.575 52.037 0.243 0.000 0.804 28 A CB -0.326 18.838 19.000 0.274 0.000 0.834 28 A HN 0.048 nan 8.150 nan 0.000 0.482 29 I N 0.571 121.237 120.570 0.161 0.000 2.378 29 I HA 0.268 4.435 4.170 -0.006 0.000 0.291 29 I C -1.174 174.997 176.117 0.090 0.000 0.992 29 I CA -0.719 60.648 61.300 0.113 0.000 1.154 29 I CB 1.422 39.494 38.000 0.120 0.000 1.315 29 I HN 0.013 nan 8.210 nan 0.000 0.448 30 D N 6.579 127.024 120.400 0.075 0.000 2.467 30 D HA 0.212 4.848 4.640 -0.006 0.000 0.220 30 D C -0.704 175.641 176.300 0.075 0.000 1.103 30 D CA -0.482 53.558 54.000 0.066 0.000 0.886 30 D CB 0.650 41.483 40.800 0.055 0.000 1.025 30 D HN 0.248 nan 8.370 nan 0.000 0.514 31 L N 5.357 126.628 121.223 0.081 0.000 2.363 31 L HA 0.218 4.554 4.340 -0.006 0.000 0.286 31 L C 0.665 177.595 176.870 0.101 0.000 1.106 31 L CA 0.069 54.965 54.840 0.092 0.000 0.859 31 L CB 0.304 42.418 42.059 0.092 0.000 1.223 31 L HN 0.500 nan 8.230 nan 0.000 0.446 32 L N 4.386 125.683 121.223 0.123 0.000 2.109 32 L HA 0.264 4.600 4.340 -0.006 0.000 0.207 32 L C 1.105 178.107 176.870 0.221 0.000 1.086 32 L CA 0.726 55.663 54.840 0.162 0.000 0.760 32 L CB -0.544 41.616 42.059 0.168 0.000 0.910 32 L HN 0.808 nan 8.230 nan 0.000 0.437 33 G N -0.402 108.534 108.800 0.226 0.000 2.556 33 G HA2 0.488 4.445 3.960 -0.006 0.000 0.294 33 G HA3 0.488 4.445 3.960 -0.006 0.000 0.294 33 G C -1.640 173.374 174.900 0.191 0.000 1.516 33 G CA -0.597 44.640 45.100 0.228 0.000 0.824 33 G HN -0.096 nan 8.290 nan 0.000 0.535 34 I N 1.667 122.317 120.570 0.133 0.000 2.406 34 I HA 0.458 4.624 4.170 -0.006 0.000 0.290 34 I C 0.319 176.512 176.117 0.127 0.000 0.999 34 I CA -0.726 60.635 61.300 0.101 0.000 1.124 34 I CB 2.331 40.352 38.000 0.035 0.000 1.289 34 I HN 0.594 nan 8.210 nan 0.000 0.441 35 T N 4.635 119.266 114.554 0.128 0.000 2.855 35 T HA 0.670 5.017 4.350 -0.006 0.000 0.281 35 T C -0.387 174.343 174.700 0.049 0.000 1.007 35 T CA -0.756 61.412 62.100 0.114 0.000 1.009 35 T CB 1.835 70.783 68.868 0.134 0.000 0.983 35 T HN 0.173 nan 8.240 nan 0.000 0.455 36 I N 2.614 123.194 120.570 0.016 0.000 2.441 36 I HA 0.627 4.794 4.170 -0.006 0.000 0.295 36 I C -0.231 175.877 176.117 -0.014 0.000 0.994 36 I CA -1.166 60.129 61.300 -0.008 0.000 1.144 36 I CB 1.585 39.566 38.000 -0.032 0.000 1.314 36 I HN 0.573 nan 8.210 nan 0.000 0.445 37 V N 4.757 124.669 119.914 -0.003 0.000 2.914 37 V HA 0.778 4.895 4.120 -0.006 0.000 0.314 37 V C 0.092 176.190 176.094 0.008 0.000 1.084 37 V CA -0.630 61.671 62.300 0.002 0.000 0.963 37 V CB 2.141 33.969 31.823 0.008 0.000 1.025 37 V HN 0.924 nan 8.190 nan 0.000 0.432 38 A N 3.459 126.286 122.820 0.011 0.000 2.498 38 A HA 0.693 5.010 4.320 -0.006 0.000 0.239 38 A C 0.922 178.530 177.584 0.039 0.000 1.068 38 A CA 0.893 52.944 52.037 0.023 0.000 0.766 38 A CB 0.084 19.097 19.000 0.021 0.000 1.003 38 A HN 1.932 nan 8.150 nan 0.000 0.497 39 G N 0.747 109.601 108.800 0.089 0.000 3.307 39 G HA2 -0.009 3.947 3.960 -0.006 0.000 0.147 39 G HA3 -0.009 3.947 3.960 -0.006 0.000 0.147 39 G C 0.773 175.880 174.900 0.345 0.000 1.183 39 G CA 0.403 45.623 45.100 0.202 0.000 1.485 39 G HN 0.587 nan 8.290 nan 0.000 0.726 40 N N 0.089 118.927 118.700 0.229 0.000 2.096 40 N HA -0.086 4.651 4.740 -0.006 0.000 0.195 40 N C 0.880 176.428 175.510 0.063 0.000 1.017 40 N CA 1.539 54.584 53.050 -0.008 0.000 0.870 40 N CB 0.039 38.339 38.487 -0.312 0.000 1.024 40 N HN 0.193 nan 8.380 nan 0.000 0.434 41 Q N -0.834 119.002 119.800 0.061 0.000 2.683 41 Q HA 0.207 4.544 4.340 -0.006 0.000 0.302 41 Q C -0.551 175.486 176.000 0.062 0.000 1.042 41 Q CA -0.467 55.378 55.803 0.070 0.000 0.773 41 Q CB 1.340 30.105 28.738 0.044 0.000 1.508 41 Q HN 0.195 nan 8.270 nan 0.000 0.459 42 T N -1.060 113.526 114.554 0.052 0.000 2.855 42 T HA 0.047 4.394 4.350 -0.006 0.000 0.322 42 T C 1.328 176.040 174.700 0.020 0.000 1.088 42 T CA -0.293 61.830 62.100 0.038 0.000 1.104 42 T CB 0.340 69.228 68.868 0.034 0.000 0.996 42 T HN 0.495 nan 8.240 nan 0.000 0.549 43 L N 1.436 122.668 121.223 0.015 0.000 2.083 43 L HA -0.077 4.259 4.340 -0.006 0.000 0.209 43 L C 2.363 179.228 176.870 -0.010 0.000 1.083 43 L CA 2.219 57.060 54.840 0.001 0.000 0.752 43 L CB -1.094 40.967 42.059 0.004 0.000 0.899 43 L HN 0.919 nan 8.230 nan 0.000 0.433 44 D N -0.763 119.635 120.400 -0.004 0.000 2.182 44 D HA -0.274 4.363 4.640 -0.006 0.000 0.201 44 D C 1.766 178.054 176.300 -0.022 0.000 0.986 44 D CA 1.695 55.687 54.000 -0.012 0.000 0.847 44 D CB -0.243 40.555 40.800 -0.004 0.000 0.942 44 D HN 0.436 nan 8.370 nan 0.000 0.467 45 K N 0.003 120.394 120.400 -0.015 0.000 2.067 45 K HA -0.019 4.298 4.320 -0.006 0.000 0.203 45 K C 2.512 179.087 176.600 -0.042 0.000 1.048 45 K CA 1.472 57.745 56.287 -0.024 0.000 0.954 45 K CB -0.185 32.310 32.500 -0.008 0.000 0.737 45 K HN 0.295 nan 8.250 nan 0.000 0.444 46 T N 0.609 115.142 114.554 -0.035 0.000 2.867 46 T HA -0.117 4.229 4.350 -0.006 0.000 0.268 46 T C 1.868 176.530 174.700 -0.064 0.000 1.057 46 T CA 0.755 62.826 62.100 -0.048 0.000 1.136 46 T CB -0.235 68.615 68.868 -0.030 0.000 0.874 46 T HN 0.010 nan 8.240 nan 0.000 0.466 47 L N 1.027 122.215 121.223 -0.059 0.000 1.994 47 L HA 0.186 4.522 4.340 -0.006 0.000 0.208 47 L C 2.394 179.205 176.870 -0.098 0.000 1.071 47 L CA 1.406 56.201 54.840 -0.074 0.000 0.745 47 L CB -0.737 41.283 42.059 -0.065 0.000 0.892 47 L HN 0.275 nan 8.230 nan 0.000 0.431 48 I N 0.005 120.520 120.570 -0.093 0.000 2.208 48 I HA -0.327 3.839 4.170 -0.006 0.000 0.245 48 I C 2.042 178.054 176.117 -0.175 0.000 1.097 48 I CA 1.214 62.444 61.300 -0.117 0.000 1.363 48 I CB -0.490 37.459 38.000 -0.085 0.000 1.051 48 I HN 0.412 nan 8.210 nan 0.000 0.413 49 N N 1.031 119.639 118.700 -0.154 0.000 2.142 49 N HA -0.117 4.620 4.740 -0.006 0.000 0.186 49 N C 1.909 177.282 175.510 -0.229 0.000 1.023 49 N CA 1.592 54.524 53.050 -0.197 0.000 0.852 49 N CB -0.901 37.506 38.487 -0.133 0.000 0.998 49 N HN 0.411 nan 8.380 nan 0.000 0.424 50 G N 1.628 110.331 108.800 -0.160 0.000 2.421 50 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.216 50 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.216 50 G C 1.676 176.472 174.900 -0.173 0.000 1.171 50 G CA 0.500 45.517 45.100 -0.139 0.000 0.775 50 G HN 0.229 nan 8.290 nan 0.000 0.543 51 L N 0.194 121.307 121.223 -0.183 0.000 2.046 51 L HA -0.104 4.233 4.340 -0.006 0.000 0.208 51 L C 2.679 179.393 176.870 -0.260 0.000 1.077 51 L CA 1.220 55.947 54.840 -0.188 0.000 0.747 51 L CB -0.595 41.367 42.059 -0.161 0.000 0.896 51 L HN 0.280 nan 8.230 nan 0.000 0.432 52 N N -0.565 117.892 118.700 -0.405 0.000 2.069 52 N HA -0.189 4.547 4.740 -0.006 0.000 0.191 52 N C 1.833 176.923 175.510 -0.699 0.000 1.031 52 N CA 1.243 53.855 53.050 -0.731 0.000 0.852 52 N CB -0.048 37.633 38.487 -1.344 0.000 1.018 52 N HN 0.049 nan 8.380 nan 0.000 0.423 53 V N 0.537 120.150 119.914 -0.500 0.000 2.358 53 V HA -0.260 3.857 4.120 -0.006 0.000 0.246 53 V C 2.321 178.338 176.094 -0.128 0.000 1.047 53 V CA 1.272 63.438 62.300 -0.224 0.000 1.035 53 V CB -0.426 31.320 31.823 -0.128 0.000 0.658 53 V HN 0.523 nan 8.190 nan 0.000 0.452 54 C N -0.681 118.542 119.300 -0.128 0.000 2.440 54 C HA -0.173 4.284 4.460 -0.006 0.000 0.278 54 C C 2.795 177.753 174.990 -0.054 0.000 1.295 54 C CA 1.353 60.331 59.018 -0.068 0.000 1.738 54 C CB -0.922 26.776 27.740 -0.071 0.000 1.987 54 C HN 0.661 nan 8.230 nan 0.000 0.492 55 Q N 1.298 121.043 119.800 -0.090 0.000 2.046 55 Q HA -0.241 4.095 4.340 -0.006 0.000 0.200 55 Q C 2.230 178.225 176.000 -0.008 0.000 0.975 55 Q CA 1.822 57.593 55.803 -0.054 0.000 0.836 55 Q CB -0.145 28.546 28.738 -0.078 0.000 0.896 55 Q HN 0.625 nan 8.270 nan 0.000 0.428 56 K N 0.213 120.615 120.400 0.003 0.000 2.074 56 K HA -0.131 4.185 4.320 -0.006 0.000 0.209 56 K C 1.582 178.206 176.600 0.040 0.000 1.048 56 K CA 1.508 57.843 56.287 0.080 0.000 0.926 56 K CB -0.098 32.529 32.500 0.212 0.000 0.713 56 K HN 0.300 nan 8.250 nan 0.000 0.444 57 L N 0.459 121.684 121.223 0.003 0.000 2.607 57 L HA 0.177 4.514 4.340 -0.006 0.000 0.228 57 L C -0.305 176.652 176.870 0.145 0.000 1.123 57 L CA 0.010 54.847 54.840 -0.004 0.000 0.890 57 L CB -0.165 41.766 42.059 -0.213 0.000 1.103 57 L HN 0.264 nan 8.230 nan 0.000 0.468 58 E N 0.875 121.126 120.200 0.086 0.000 2.320 58 E HA -0.213 4.133 4.350 -0.006 0.000 0.234 58 E C -0.180 176.477 176.600 0.095 0.000 1.183 58 E CA 0.217 56.665 56.400 0.080 0.000 0.713 58 E CB -1.318 28.434 29.700 0.087 0.000 1.226 58 E HN 0.455 nan 8.360 nan 0.000 0.382 59 I N 1.435 122.055 120.570 0.084 0.000 2.352 59 I HA 0.085 4.251 4.170 -0.006 0.000 0.290 59 I C 0.665 176.799 176.117 0.029 0.000 1.036 59 I CA -0.274 61.074 61.300 0.080 0.000 1.336 59 I CB 0.660 38.712 38.000 0.087 0.000 1.407 59 I HN 0.058 nan 8.210 nan 0.000 0.497 60 N N 7.182 125.897 118.700 0.025 0.000 3.091 60 N HA 0.292 5.029 4.740 -0.006 0.000 0.255 60 N C -1.025 174.486 175.510 0.001 0.000 1.204 60 N CA -0.028 53.023 53.050 0.002 0.000 0.990 60 N CB 1.374 39.863 38.487 0.003 0.000 1.260 60 N HN 0.201 nan 8.380 nan 0.000 0.502 61 V N 2.294 122.202 119.914 -0.011 0.000 2.709 61 V HA 0.440 4.556 4.120 -0.006 0.000 0.308 61 V C -2.091 173.959 176.094 -0.072 0.000 1.062 61 V CA -1.659 60.635 62.300 -0.009 0.000 0.901 61 V CB 2.741 34.577 31.823 0.022 0.000 1.003 61 V HN 0.296 nan 8.190 nan 0.000 0.425 62 P HA 0.237 nan 4.420 nan 0.000 0.271 62 P C -0.925 176.135 177.300 -0.399 0.000 1.216 62 P CA 0.031 62.940 63.100 -0.317 0.000 0.776 62 P CB 1.126 32.604 31.700 -0.370 0.000 0.881 63 V N 4.334 123.938 119.914 -0.516 0.000 2.448 63 V HA 0.325 4.442 4.120 -0.006 0.000 0.295 63 V C -0.596 175.160 176.094 -0.564 0.000 1.025 63 V CA -0.444 61.633 62.300 -0.372 0.000 0.859 63 V CB 0.855 32.549 31.823 -0.216 0.000 0.988 63 V HN 0.408 nan 8.190 nan 0.000 0.431 64 Y N 2.330 122.511 120.300 -0.199 0.000 2.376 64 Y HA 0.727 5.273 4.550 -0.006 0.000 0.340 64 Y C 0.454 176.254 175.900 -0.167 0.000 0.965 64 Y CA -0.713 57.269 58.100 -0.197 0.000 1.078 64 Y CB 1.909 40.222 38.460 -0.245 0.000 1.193 64 Y HN 0.702 nan 8.280 nan 0.000 0.452 65 A N 2.023 124.809 122.820 -0.057 0.000 2.328 65 A HA 0.711 5.028 4.320 -0.006 0.000 0.284 65 A C 0.524 177.917 177.584 -0.319 0.000 1.160 65 A CA 0.398 52.359 52.037 -0.127 0.000 0.818 65 A CB 0.122 19.060 19.000 -0.104 0.000 1.087 65 A HN 0.939 nan 8.150 nan 0.000 0.504 66 G N 1.204 109.846 108.800 -0.262 0.000 3.310 66 G HA2 0.484 4.441 3.960 -0.006 0.000 0.176 66 G HA3 0.484 4.441 3.960 -0.006 0.000 0.176 66 G C 0.055 174.909 174.900 -0.077 0.000 1.307 66 G CA -0.690 44.198 45.100 -0.353 0.000 0.935 66 G HN 0.539 nan 8.290 nan 0.000 0.628 67 M N 2.531 122.177 119.600 0.076 0.000 2.217 67 M HA 0.183 4.660 4.480 -0.006 0.000 0.352 67 M C -1.564 174.769 176.300 0.055 0.000 1.376 67 M CA -2.080 53.287 55.300 0.113 0.000 1.107 67 M CB 1.116 33.765 32.600 0.082 0.000 1.723 67 M HN 0.236 nan 8.290 nan 0.000 0.461 68 P HA 0.046 nan 4.420 nan 0.000 0.245 68 P C -0.267 177.047 177.300 0.025 0.000 1.203 68 P CA 0.725 63.847 63.100 0.037 0.000 0.792 68 P CB 0.817 32.542 31.700 0.043 0.000 0.997 69 Q N -0.112 119.700 119.800 0.020 0.000 2.456 69 Q HA 0.426 4.762 4.340 -0.006 0.000 0.284 69 Q C -2.746 173.248 176.000 -0.011 0.000 1.061 69 Q CA -2.302 53.503 55.803 0.003 0.000 0.799 69 Q CB 2.691 31.431 28.738 0.005 0.000 1.445 69 Q HN -0.050 nan 8.270 nan 0.000 0.411 70 P HA 0.075 nan 4.420 nan 0.000 0.273 70 P C 0.527 177.806 177.300 -0.035 0.000 1.250 70 P CA -0.031 63.037 63.100 -0.053 0.000 0.793 70 P CB 0.579 32.221 31.700 -0.096 0.000 1.011 71 I N -2.392 118.157 120.570 -0.035 0.000 2.676 71 I HA -0.061 4.106 4.170 -0.006 0.000 0.259 71 I C 1.708 177.815 176.117 -0.017 0.000 1.194 71 I CA 1.596 62.883 61.300 -0.021 0.000 1.473 71 I CB -0.243 37.747 38.000 -0.017 0.000 1.096 71 I HN 0.193 nan 8.210 nan 0.000 0.443 72 M N 0.720 120.308 119.600 -0.020 0.000 1.905 72 M HA 0.200 4.677 4.480 -0.006 0.000 0.222 72 M C 0.655 176.950 176.300 -0.008 0.000 1.280 72 M CA -0.143 55.151 55.300 -0.009 0.000 0.985 72 M CB 0.650 33.253 32.600 0.004 0.000 1.689 72 M HN 0.205 nan 8.290 nan 0.000 0.600 73 R N 1.605 122.097 120.500 -0.013 0.000 2.649 73 R HA 0.218 4.555 4.340 -0.006 0.000 0.270 73 R C -0.023 176.260 176.300 -0.028 0.000 1.105 73 R CA -0.395 55.700 56.100 -0.008 0.000 1.193 73 R CB 0.203 30.503 30.300 0.000 0.000 1.120 73 R HN 0.256 nan 8.270 nan 0.000 0.561 74 Q N 1.432 121.219 119.800 -0.022 0.000 2.289 74 Q HA -0.065 4.271 4.340 -0.006 0.000 0.273 74 Q C -0.560 175.422 176.000 -0.031 0.000 1.029 74 Q CA -0.070 55.725 55.803 -0.015 0.000 0.896 74 Q CB 0.884 29.624 28.738 0.003 0.000 1.182 74 Q HN 0.618 nan 8.270 nan 0.000 0.385 75 Q N 3.972 123.761 119.800 -0.018 0.000 2.330 75 Q HA 0.195 4.532 4.340 -0.006 0.000 0.279 75 Q C -0.592 175.413 176.000 0.009 0.000 1.024 75 Q CA -0.009 55.781 55.803 -0.021 0.000 0.900 75 Q CB 0.405 29.146 28.738 0.005 0.000 1.221 75 Q HN 0.678 nan 8.270 nan 0.000 0.396 76 I N 0.954 121.518 120.570 -0.010 0.000 2.797 76 I HA 0.772 4.939 4.170 -0.006 0.000 0.307 76 I C -0.563 175.659 176.117 0.174 0.000 1.033 76 I CA -1.235 60.115 61.300 0.084 0.000 1.071 76 I CB 1.792 39.809 38.000 0.029 0.000 1.255 76 I HN 0.428 nan 8.210 nan 0.000 0.445 77 V N 0.827 120.906 119.914 0.274 0.000 3.126 77 V HA 0.914 5.031 4.120 -0.006 0.000 0.314 77 V C 0.063 176.347 176.094 0.317 0.000 1.138 77 V CA -0.423 62.062 62.300 0.308 0.000 1.034 77 V CB 1.550 33.490 31.823 0.196 0.000 1.075 77 V HN 1.053 nan 8.190 nan 0.000 0.442 78 A N 0.808 123.696 122.820 0.113 0.000 3.154 78 A HA 0.391 4.707 4.320 -0.006 0.000 0.310 78 A C 0.920 178.597 177.584 0.154 0.000 1.093 78 A CA 0.253 52.311 52.037 0.034 0.000 1.006 78 A CB -0.821 17.863 19.000 -0.526 0.000 1.084 78 A HN 1.009 nan 8.150 nan 0.000 0.549 79 D N 1.023 121.525 120.400 0.171 0.000 2.264 79 D HA -0.229 4.407 4.640 -0.006 0.000 0.208 79 D C 1.153 177.531 176.300 0.130 0.000 0.966 79 D CA 1.221 55.318 54.000 0.161 0.000 0.864 79 D CB -0.285 40.596 40.800 0.136 0.000 0.933 79 D HN 0.528 nan 8.370 nan 0.000 0.499 80 N N 1.485 120.235 118.700 0.083 0.000 2.166 80 N HA -0.180 4.556 4.740 -0.006 0.000 0.186 80 N C 1.682 177.153 175.510 -0.065 0.000 1.019 80 N CA 0.860 53.907 53.050 -0.005 0.000 0.856 80 N CB -0.365 38.085 38.487 -0.061 0.000 0.993 80 N HN 0.245 nan 8.380 nan 0.000 0.426 81 I N 0.077 120.598 120.570 -0.081 0.000 2.927 81 I HA -0.008 4.159 4.170 -0.006 0.000 0.268 81 I C 0.937 176.898 176.117 -0.261 0.000 1.153 81 I CA 0.777 61.920 61.300 -0.262 0.000 1.459 81 I CB -0.926 36.849 38.000 -0.375 0.000 1.149 81 I HN 0.157 nan 8.210 nan 0.000 0.443 82 H N 0.214 119.406 119.070 0.204 0.000 2.755 82 H HA 0.461 5.013 4.556 -0.007 0.000 0.273 82 H C 1.011 176.512 175.328 0.288 0.000 1.055 82 H CA 0.479 56.714 56.048 0.311 0.000 1.191 82 H CB 0.512 30.417 29.762 0.238 0.000 1.536 82 H HN 0.334 nan 8.280 nan 0.000 0.529 83 G N 0.737 109.760 108.800 0.372 0.000 2.828 83 G HA2 -0.319 3.638 3.960 -0.006 0.000 0.463 83 G HA3 -0.319 3.638 3.960 -0.006 0.000 0.463 83 G C 0.128 175.102 174.900 0.122 0.000 1.394 83 G CA 0.034 45.266 45.100 0.220 0.000 0.862 83 G HN 0.301 nan 8.290 nan 0.000 0.540 84 D N -0.560 119.886 120.400 0.077 0.000 2.144 84 D HA -0.056 4.581 4.640 -0.006 0.000 0.199 84 D C 2.811 179.133 176.300 0.036 0.000 0.984 84 D CA 2.750 56.785 54.000 0.058 0.000 0.834 84 D CB -0.131 40.697 40.800 0.047 0.000 0.955 84 D HN 0.807 nan 8.370 nan 0.000 0.465 85 T N -4.082 110.475 114.554 0.004 0.000 3.043 85 T HA 0.208 4.554 4.350 -0.006 0.000 0.263 85 T C 1.793 176.491 174.700 -0.004 0.000 1.094 85 T CA 1.106 63.200 62.100 -0.009 0.000 1.127 85 T CB 0.298 69.145 68.868 -0.035 0.000 0.905 85 T HN 0.187 nan 8.240 nan 0.000 0.490 86 G N 0.799 109.616 108.800 0.028 0.000 2.217 86 G HA2 -0.181 3.776 3.960 -0.006 0.000 0.246 86 G HA3 -0.181 3.776 3.960 -0.006 0.000 0.246 86 G C 0.147 175.045 174.900 -0.003 0.000 0.990 86 G CA 0.224 45.355 45.100 0.052 0.000 0.627 86 G HN 0.822 nan 8.290 nan 0.000 0.522 87 L N 1.615 122.767 121.223 -0.119 0.000 2.928 87 L HA 0.497 4.833 4.340 -0.006 0.000 0.318 87 L C -0.396 176.270 176.870 -0.341 0.000 1.305 87 L CA -0.782 53.821 54.840 -0.395 0.000 0.756 87 L CB 0.470 42.376 42.059 -0.254 0.000 1.155 87 L HN 0.057 nan 8.230 nan 0.000 0.561 88 D N 0.572 120.749 120.400 -0.371 0.000 2.443 88 D HA 0.553 5.189 4.640 -0.006 0.000 0.239 88 D C 1.099 177.132 176.300 -0.444 0.000 1.136 88 D CA 1.677 55.325 54.000 -0.586 0.000 0.879 88 D CB 1.203 41.242 40.800 -1.269 0.000 1.195 88 D HN 0.533 nan 8.370 nan 0.000 0.443 89 G N 2.153 110.817 108.800 -0.227 0.000 2.483 89 G HA2 -0.139 3.817 3.960 -0.006 0.000 0.196 89 G HA3 -0.139 3.817 3.960 -0.006 0.000 0.196 89 G C -2.237 172.592 174.900 -0.119 0.000 2.335 89 G CA -0.476 44.591 45.100 -0.054 0.000 1.576 89 G HN 0.582 nan 8.290 nan 0.000 0.499 90 P HA 0.562 nan 4.420 nan 0.000 0.271 90 P C -0.574 176.418 177.300 -0.514 0.000 1.218 90 P CA 0.086 62.928 63.100 -0.429 0.000 0.780 90 P CB 1.867 33.172 31.700 -0.658 0.000 0.901 91 V N 3.514 123.125 119.914 -0.504 0.000 2.459 91 V HA 0.372 4.489 4.120 -0.006 0.000 0.295 91 V C -0.026 175.789 176.094 -0.465 0.000 1.029 91 V CA -0.333 61.753 62.300 -0.356 0.000 0.874 91 V CB 0.717 32.442 31.823 -0.162 0.000 0.985 91 V HN 0.362 nan 8.190 nan 0.000 0.438 92 F N 1.561 121.488 119.950 -0.038 0.000 2.470 92 F HA 0.533 5.057 4.527 -0.006 0.000 0.329 92 F C 0.843 176.626 175.800 -0.028 0.000 1.072 92 F CA -0.913 57.066 58.000 -0.035 0.000 0.989 92 F CB 0.945 39.919 39.000 -0.044 0.000 1.193 92 F HN 0.378 nan 8.300 nan 0.000 0.481 93 E N 1.502 121.809 120.200 0.178 0.000 2.422 93 E HA 0.128 4.475 4.350 -0.006 0.000 0.260 93 E C -2.232 174.417 176.600 0.083 0.000 1.108 93 E CA -1.412 55.044 56.400 0.093 0.000 0.943 93 E CB -0.135 29.606 29.700 0.068 0.000 0.961 93 E HN 0.222 nan 8.360 nan 0.000 0.443 94 P HA -0.040 nan 4.420 nan 0.000 0.264 94 P C -0.174 177.130 177.300 0.007 0.000 1.183 94 P CA 0.247 63.361 63.100 0.024 0.000 0.763 94 P CB 0.364 32.072 31.700 0.013 0.000 0.807 95 L N 3.717 124.933 121.223 -0.012 0.000 2.418 95 L HA 0.085 4.422 4.340 -0.006 0.000 0.274 95 L C 1.097 177.945 176.870 -0.037 0.000 1.135 95 L CA 0.561 55.376 54.840 -0.042 0.000 0.870 95 L CB 0.606 42.627 42.059 -0.064 0.000 1.154 95 L HN 0.580 nan 8.230 nan 0.000 0.462 96 T N 0.559 115.088 114.554 -0.041 0.000 2.958 96 T HA 0.098 4.445 4.350 -0.006 0.000 0.256 96 T C 0.869 175.540 174.700 -0.048 0.000 0.983 96 T CA -0.388 61.690 62.100 -0.036 0.000 0.924 96 T CB 0.127 68.981 68.868 -0.025 0.000 1.136 96 T HN 0.510 nan 8.240 nan 0.000 0.506 97 R N 1.667 122.130 120.500 -0.063 0.000 2.491 97 R HA 0.394 4.730 4.340 -0.006 0.000 0.283 97 R C -0.410 175.838 176.300 -0.087 0.000 1.072 97 R CA -0.200 55.854 56.100 -0.076 0.000 1.048 97 R CB 0.486 30.731 30.300 -0.091 0.000 0.983 97 R HN 0.298 nan 8.270 nan 0.000 0.450 98 Q N 2.614 122.359 119.800 -0.092 0.000 2.306 98 Q HA 0.531 4.868 4.340 -0.006 0.000 0.265 98 Q C -1.315 174.603 176.000 -0.137 0.000 1.022 98 Q CA -0.580 55.164 55.803 -0.099 0.000 0.853 98 Q CB 2.103 30.792 28.738 -0.081 0.000 1.327 98 Q HN 0.772 nan 8.270 nan 0.000 0.449 99 A N 2.880 125.615 122.820 -0.141 0.000 2.351 99 A HA 0.344 4.660 4.320 -0.006 0.000 0.257 99 A C -0.380 177.079 177.584 -0.209 0.000 1.087 99 A CA -0.469 51.453 52.037 -0.191 0.000 0.798 99 A CB 0.266 19.177 19.000 -0.149 0.000 1.033 99 A HN 0.774 nan 8.150 nan 0.000 0.488 100 E N 0.757 120.754 120.200 -0.339 0.000 2.408 100 E HA 0.088 4.435 4.350 -0.006 0.000 0.259 100 E C 1.362 177.897 176.600 -0.108 0.000 1.110 100 E CA 0.699 56.927 56.400 -0.286 0.000 0.929 100 E CB 0.639 30.000 29.700 -0.565 0.000 0.971 100 E HN 0.734 nan 8.360 nan 0.000 0.438 101 S N 0.283 115.967 115.700 -0.027 0.000 2.436 101 S HA -0.039 4.428 4.470 -0.006 0.000 0.228 101 S C 0.901 175.556 174.600 0.092 0.000 1.014 101 S CA 0.260 58.476 58.200 0.026 0.000 0.950 101 S CB -0.075 63.140 63.200 0.026 0.000 0.784 101 S HN 0.351 nan 8.310 nan 0.000 0.504 102 T N 2.641 117.290 114.554 0.159 0.000 2.901 102 T HA 0.166 4.513 4.350 -0.006 0.000 0.301 102 T C -0.167 174.690 174.700 0.261 0.000 1.012 102 T CA -0.013 62.221 62.100 0.224 0.000 1.135 102 T CB 0.214 69.245 68.868 0.272 0.000 0.936 102 T HN 0.517 nan 8.240 nan 0.000 0.539 103 H N 1.793 120.939 119.070 0.127 0.000 2.815 103 H HA 0.384 4.936 4.556 -0.007 0.000 0.350 103 H C 1.319 176.718 175.328 0.118 0.000 1.080 103 H CA 0.325 56.438 56.048 0.107 0.000 1.433 103 H CB 0.558 30.357 29.762 0.062 0.000 1.432 103 H HN 0.710 nan 8.280 nan 0.000 0.592 104 A N 4.068 126.780 122.820 -0.180 0.000 1.948 104 A HA -0.190 4.126 4.320 -0.006 0.000 0.220 104 A C 2.369 180.028 177.584 0.125 0.000 1.177 104 A CA 1.884 53.925 52.037 0.007 0.000 0.636 104 A CB -0.833 18.142 19.000 -0.043 0.000 0.815 104 A HN 0.577 nan 8.150 nan 0.000 0.449 105 V N 0.127 120.222 119.914 0.302 0.000 2.295 105 V HA -0.278 3.838 4.120 -0.006 0.000 0.246 105 V C 2.554 178.713 176.094 0.109 0.000 1.049 105 V CA 2.432 64.857 62.300 0.209 0.000 1.024 105 V CB -0.635 31.320 31.823 0.221 0.000 0.648 105 V HN 0.723 nan 8.190 nan 0.000 0.447 106 K N -0.797 119.691 120.400 0.147 0.000 2.057 106 K HA -0.249 4.067 4.320 -0.006 0.000 0.207 106 K C 2.282 178.891 176.600 0.015 0.000 1.049 106 K CA 1.909 58.237 56.287 0.067 0.000 0.931 106 K CB -0.385 32.169 32.500 0.090 0.000 0.714 106 K HN 0.510 nan 8.250 nan 0.000 0.440 107 Y N 1.605 121.823 120.300 -0.137 0.000 2.097 107 Y HA -0.238 4.308 4.550 -0.006 0.000 0.282 107 Y C 1.764 177.526 175.900 -0.231 0.000 1.152 107 Y CA 1.820 59.730 58.100 -0.316 0.000 1.136 107 Y CB -0.332 37.638 38.460 -0.816 0.000 0.975 107 Y HN 0.027 nan 8.280 nan 0.000 0.498 108 I N -0.152 120.228 120.570 -0.317 0.000 2.163 108 I HA -0.363 3.804 4.170 -0.006 0.000 0.243 108 I C 2.413 178.369 176.117 -0.269 0.000 1.085 108 I CA 1.874 62.973 61.300 -0.335 0.000 1.347 108 I CB -0.437 37.493 38.000 -0.117 0.000 1.044 108 I HN 0.262 nan 8.210 nan 0.000 0.408 109 I N 0.398 120.872 120.570 -0.159 0.000 2.163 109 I HA -0.293 3.874 4.170 -0.006 0.000 0.240 109 I C 2.080 178.118 176.117 -0.132 0.000 1.081 109 I CA 1.428 62.660 61.300 -0.114 0.000 1.353 109 I CB -0.450 37.513 38.000 -0.062 0.000 1.054 109 I HN 0.214 nan 8.210 nan 0.000 0.407 110 D N 0.280 120.596 120.400 -0.139 0.000 2.144 110 D HA -0.139 4.497 4.640 -0.006 0.000 0.199 110 D C 2.220 178.424 176.300 -0.159 0.000 0.984 110 D CA 1.487 55.417 54.000 -0.117 0.000 0.834 110 D CB -0.373 40.383 40.800 -0.074 0.000 0.955 110 D HN 0.269 nan 8.370 nan 0.000 0.465 111 T N 0.940 115.318 114.554 -0.292 0.000 2.737 111 T HA -0.029 4.318 4.350 -0.006 0.000 0.265 111 T C 2.237 176.818 174.700 -0.198 0.000 1.038 111 T CA 0.471 62.389 62.100 -0.304 0.000 1.144 111 T CB -0.228 68.272 68.868 -0.613 0.000 0.866 111 T HN 0.102 nan 8.240 nan 0.000 0.434 112 L N 0.354 121.458 121.223 -0.198 0.000 2.017 112 L HA -0.088 4.249 4.340 -0.006 0.000 0.208 112 L C 2.729 179.546 176.870 -0.088 0.000 1.073 112 L CA 0.951 55.716 54.840 -0.126 0.000 0.745 112 L CB -0.502 41.488 42.059 -0.116 0.000 0.894 112 L HN 0.243 nan 8.230 nan 0.000 0.432 113 M N -0.637 118.912 119.600 -0.085 0.000 2.229 113 M HA -0.110 4.367 4.480 -0.006 0.000 0.264 113 M C 2.335 178.606 176.300 -0.048 0.000 1.063 113 M CA 1.662 56.927 55.300 -0.059 0.000 1.114 113 M CB -1.251 31.317 32.600 -0.053 0.000 1.387 113 M HN 0.271 nan 8.290 nan 0.000 0.420 114 A N -0.011 122.777 122.820 -0.055 0.000 2.169 114 A HA 0.078 4.395 4.320 -0.006 0.000 0.212 114 A C 1.434 178.998 177.584 -0.034 0.000 1.153 114 A CA 0.586 52.599 52.037 -0.038 0.000 0.756 114 A CB -0.439 18.540 19.000 -0.036 0.000 0.813 114 A HN 0.510 nan 8.150 nan 0.000 0.471 115 S N -0.391 115.283 115.700 -0.043 0.000 2.655 115 S HA 0.262 4.728 4.470 -0.006 0.000 0.265 115 S C -0.151 174.434 174.600 -0.024 0.000 1.240 115 S CA -0.302 57.878 58.200 -0.034 0.000 0.986 115 S CB 0.674 63.847 63.200 -0.045 0.000 0.985 115 S HN 0.238 nan 8.310 nan 0.000 0.562 116 D N 0.160 120.550 120.400 -0.017 0.000 2.460 116 D HA 0.269 4.905 4.640 -0.006 0.000 0.229 116 D C 1.195 177.487 176.300 -0.013 0.000 1.170 116 D CA 0.687 54.680 54.000 -0.013 0.000 0.827 116 D CB -0.234 40.562 40.800 -0.007 0.000 0.973 116 D HN 0.978 nan 8.370 nan 0.000 0.496 117 G N 2.702 111.491 108.800 -0.018 0.000 2.143 117 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.248 117 G HA3 -0.275 3.682 3.960 -0.006 0.000 0.248 117 G C 0.501 175.393 174.900 -0.013 0.000 0.991 117 G CA 0.462 45.551 45.100 -0.018 0.000 0.689 117 G HN 0.410 nan 8.290 nan 0.000 0.522 118 D N -0.479 119.915 120.400 -0.010 0.000 2.395 118 D HA 0.218 4.855 4.640 -0.006 0.000 0.213 118 D C 0.905 177.206 176.300 0.001 0.000 1.110 118 D CA -0.362 53.636 54.000 -0.002 0.000 0.835 118 D CB 0.061 40.862 40.800 0.002 0.000 0.965 118 D HN 0.473 nan 8.370 nan 0.000 0.505 119 I N 0.843 121.408 120.570 -0.009 0.000 2.385 119 I HA 0.195 4.362 4.170 -0.006 0.000 0.294 119 I C 0.023 176.137 176.117 -0.005 0.000 0.988 119 I CA -0.352 60.944 61.300 -0.007 0.000 1.265 119 I CB 1.737 39.721 38.000 -0.027 0.000 1.388 119 I HN -0.266 nan 8.210 nan 0.000 0.480 120 T N 7.006 121.566 114.554 0.010 0.000 2.795 120 T HA 0.516 4.862 4.350 -0.006 0.000 0.282 120 T C -0.083 174.624 174.700 0.012 0.000 0.980 120 T CA -0.511 61.598 62.100 0.014 0.000 1.012 120 T CB 0.896 69.786 68.868 0.037 0.000 0.936 120 T HN 0.267 nan 8.240 nan 0.000 0.457 121 L N 3.065 124.286 121.223 -0.003 0.000 2.312 121 L HA 0.564 4.901 4.340 -0.006 0.000 0.281 121 L C -0.342 176.532 176.870 0.007 0.000 1.070 121 L CA -0.887 53.952 54.840 -0.002 0.000 0.805 121 L CB 1.217 43.261 42.059 -0.024 0.000 1.174 121 L HN 0.339 nan 8.230 nan 0.000 0.434 122 V N 3.666 123.595 119.914 0.025 0.000 2.320 122 V HA 0.264 4.380 4.120 -0.006 0.000 0.268 122 V C -2.381 173.732 176.094 0.031 0.000 1.021 122 V CA -1.459 60.861 62.300 0.032 0.000 0.813 122 V CB 0.961 32.820 31.823 0.059 0.000 1.054 122 V HN 0.594 nan 8.190 nan 0.000 0.444 123 P HA 0.262 nan 4.420 nan 0.000 0.287 123 P C 0.398 177.715 177.300 0.028 0.000 1.281 123 P CA -0.062 63.047 63.100 0.016 0.000 0.781 123 P CB 1.487 33.184 31.700 -0.005 0.000 0.903 124 V N 0.744 120.685 119.914 0.044 0.000 3.166 124 V HA 0.619 4.736 4.120 -0.006 0.000 0.332 124 V C 0.367 176.502 176.094 0.069 0.000 1.434 124 V CA 0.162 62.499 62.300 0.061 0.000 1.121 124 V CB 0.342 32.212 31.823 0.078 0.000 1.062 124 V HN 0.504 nan 8.190 nan 0.000 0.489 125 G N 0.209 109.041 108.800 0.053 0.000 3.211 125 G HA2 0.725 4.681 3.960 -0.006 0.000 0.262 125 G HA3 0.725 4.681 3.960 -0.006 0.000 0.262 125 G C -3.251 171.660 174.900 0.018 0.000 1.352 125 G CA -2.054 43.082 45.100 0.060 0.000 1.004 125 G HN 0.180 nan 8.290 nan 0.000 0.559 126 P HA 0.124 nan 4.420 nan 0.000 0.267 126 P C 0.373 177.646 177.300 -0.046 0.000 1.201 126 P CA 0.042 63.087 63.100 -0.091 0.000 0.775 126 P CB 0.631 32.242 31.700 -0.148 0.000 0.854 127 L N 1.055 122.249 121.223 -0.048 0.000 2.653 127 L HA 0.021 4.357 4.340 -0.006 0.000 0.232 127 L C 1.693 178.550 176.870 -0.021 0.000 1.169 127 L CA 0.374 55.201 54.840 -0.022 0.000 0.951 127 L CB -0.616 41.440 42.059 -0.005 0.000 1.181 127 L HN 0.351 nan 8.230 nan 0.000 0.460 128 S N 0.189 115.873 115.700 -0.027 0.000 2.359 128 S HA -0.167 4.300 4.470 -0.006 0.000 0.224 128 S C 1.710 176.315 174.600 0.008 0.000 1.035 128 S CA 1.449 59.640 58.200 -0.015 0.000 1.018 128 S CB -0.201 62.989 63.200 -0.017 0.000 0.876 128 S HN 0.545 nan 8.310 nan 0.000 0.448 129 N N 1.527 120.238 118.700 0.018 0.000 2.120 129 N HA -0.009 4.728 4.740 -0.006 0.000 0.188 129 N C 1.621 177.144 175.510 0.021 0.000 1.024 129 N CA 0.943 54.015 53.050 0.037 0.000 0.852 129 N CB -0.466 38.044 38.487 0.037 0.000 1.003 129 N HN 0.293 nan 8.380 nan 0.000 0.424 130 I N 1.182 121.754 120.570 0.004 0.000 2.179 130 I HA -0.144 4.022 4.170 -0.006 0.000 0.242 130 I C 2.339 178.449 176.117 -0.012 0.000 1.088 130 I CA 0.774 62.068 61.300 -0.010 0.000 1.357 130 I CB -1.659 36.328 38.000 -0.023 0.000 1.051 130 I HN 0.001 nan 8.210 nan 0.000 0.409 131 A N 0.900 123.715 122.820 -0.009 0.000 1.902 131 A HA -0.138 4.179 4.320 -0.006 0.000 0.217 131 A C 2.578 180.158 177.584 -0.005 0.000 1.181 131 A CA 1.956 53.988 52.037 -0.008 0.000 0.623 131 A CB -1.022 17.974 19.000 -0.007 0.000 0.818 131 A HN 0.250 nan 8.150 nan 0.000 0.443 132 V N -0.151 119.764 119.914 0.001 0.000 2.343 132 V HA -0.246 3.870 4.120 -0.006 0.000 0.247 132 V C 3.062 179.155 176.094 -0.002 0.000 1.051 132 V CA 1.928 64.230 62.300 0.002 0.000 1.036 132 V CB -1.271 30.561 31.823 0.014 0.000 0.654 132 V HN 0.625 nan 8.190 nan 0.000 0.451 133 A N -0.487 122.334 122.820 0.001 0.000 1.908 133 A HA -0.257 4.060 4.320 -0.006 0.000 0.218 133 A C 2.240 179.813 177.584 -0.019 0.000 1.181 133 A CA 2.327 54.358 52.037 -0.010 0.000 0.627 133 A CB -0.494 18.497 19.000 -0.016 0.000 0.818 133 A HN 0.511 nan 8.150 nan 0.000 0.445 134 M N -1.397 118.191 119.600 -0.019 0.000 2.175 134 M HA -0.097 4.379 4.480 -0.006 0.000 0.264 134 M C 2.200 178.490 176.300 -0.016 0.000 1.063 134 M CA 1.110 56.397 55.300 -0.021 0.000 1.119 134 M CB -0.214 32.373 32.600 -0.021 0.000 1.377 134 M HN 0.222 nan 8.290 nan 0.000 0.415 135 R N -0.375 120.118 120.500 -0.013 0.000 2.173 135 R HA 0.108 4.445 4.340 -0.006 0.000 0.208 135 R C 1.917 178.209 176.300 -0.013 0.000 1.035 135 R CA 0.789 56.883 56.100 -0.011 0.000 1.004 135 R CB -0.522 29.773 30.300 -0.008 0.000 0.917 135 R HN 0.459 nan 8.270 nan 0.000 0.462 136 M N 0.157 119.748 119.600 -0.015 0.000 2.200 136 M HA -0.112 4.364 4.480 -0.006 0.000 0.265 136 M C 0.163 176.452 176.300 -0.019 0.000 1.066 136 M CA 1.456 56.745 55.300 -0.018 0.000 1.127 136 M CB 0.404 32.992 32.600 -0.020 0.000 1.379 136 M HN -0.171 nan 8.290 nan 0.000 0.420 137 Q N -0.136 119.651 119.800 -0.021 0.000 3.090 137 Q HA 0.291 4.627 4.340 -0.006 0.000 0.241 137 Q C -2.337 173.649 176.000 -0.024 0.000 0.958 137 Q CA -2.014 53.775 55.803 -0.023 0.000 0.715 137 Q CB 0.889 29.610 28.738 -0.028 0.000 1.298 137 Q HN 0.044 nan 8.270 nan 0.000 0.468 138 P HA -0.149 nan 4.420 nan 0.000 0.220 138 P C 0.594 177.882 177.300 -0.020 0.000 1.144 138 P CA 1.498 64.587 63.100 -0.018 0.000 0.800 138 P CB 0.288 31.980 31.700 -0.013 0.000 0.772 139 A N -0.114 122.693 122.820 -0.021 0.000 2.225 139 A HA -0.136 4.180 4.320 -0.006 0.000 0.215 139 A C 1.951 179.518 177.584 -0.029 0.000 1.164 139 A CA 0.914 52.937 52.037 -0.022 0.000 0.710 139 A CB -1.518 17.469 19.000 -0.021 0.000 0.780 139 A HN 0.396 nan 8.150 nan 0.000 0.473 140 I N -3.376 117.173 120.570 -0.034 0.000 2.676 140 I HA -0.139 4.028 4.170 -0.006 0.000 0.259 140 I C 1.860 177.954 176.117 -0.038 0.000 1.194 140 I CA 0.870 62.145 61.300 -0.042 0.000 1.473 140 I CB -0.376 37.593 38.000 -0.052 0.000 1.096 140 I HN 0.199 nan 8.210 nan 0.000 0.443 141 L N 1.678 122.883 121.223 -0.031 0.000 1.989 141 L HA -0.094 4.242 4.340 -0.006 0.000 0.211 141 L C 0.113 176.967 176.870 -0.027 0.000 1.071 141 L CA 1.649 56.471 54.840 -0.030 0.000 0.749 141 L CB -2.446 39.598 42.059 -0.024 0.000 0.890 141 L HN 0.295 nan 8.230 nan 0.000 0.431 142 P HA -0.137 nan 4.420 nan 0.000 0.226 142 P C 1.054 178.341 177.300 -0.022 0.000 1.153 142 P CA 1.142 64.230 63.100 -0.020 0.000 0.777 142 P CB -0.049 31.642 31.700 -0.016 0.000 0.794 143 K N -0.306 120.077 120.400 -0.028 0.000 2.366 143 K HA 0.112 4.429 4.320 -0.006 0.000 0.198 143 K C 1.068 177.648 176.600 -0.033 0.000 1.044 143 K CA 0.081 56.349 56.287 -0.032 0.000 0.973 143 K CB -0.181 32.295 32.500 -0.041 0.000 0.767 143 K HN 0.316 nan 8.250 nan 0.000 0.475 144 I N 2.105 122.654 120.570 -0.034 0.000 2.379 144 I HA 0.071 4.237 4.170 -0.006 0.000 0.290 144 I C 1.857 177.959 176.117 -0.025 0.000 1.063 144 I CA -0.103 61.176 61.300 -0.035 0.000 1.351 144 I CB 0.968 38.943 38.000 -0.042 0.000 1.410 144 I HN 0.022 nan 8.210 nan 0.000 0.505 145 R N 5.224 125.714 120.500 -0.017 0.000 2.073 145 R HA -0.017 4.319 4.340 -0.006 0.000 0.234 145 R C 0.421 176.718 176.300 -0.005 0.000 1.134 145 R CA 1.469 57.565 56.100 -0.007 0.000 0.952 145 R CB 0.336 30.637 30.300 0.002 0.000 0.850 145 R HN 0.766 nan 8.270 nan 0.000 0.433 146 E N -1.106 119.090 120.200 -0.008 0.000 2.396 146 E HA 0.293 4.640 4.350 -0.006 0.000 0.280 146 E C -1.727 174.857 176.600 -0.027 0.000 1.065 146 E CA -0.644 55.749 56.400 -0.011 0.000 0.831 146 E CB 1.392 31.105 29.700 0.021 0.000 1.272 146 E HN 0.134 nan 8.360 nan 0.000 0.443 147 I N 2.652 123.188 120.570 -0.057 0.000 2.389 147 I HA 0.340 4.507 4.170 -0.006 0.000 0.288 147 I C -0.821 175.243 176.117 -0.088 0.000 0.999 147 I CA -0.939 60.315 61.300 -0.076 0.000 1.129 147 I CB 1.845 39.770 38.000 -0.125 0.000 1.288 147 I HN 0.197 nan 8.210 nan 0.000 0.444 148 V N 7.335 127.216 119.914 -0.055 0.000 2.275 148 V HA 0.337 4.453 4.120 -0.006 0.000 0.272 148 V C -0.220 175.839 176.094 -0.058 0.000 1.028 148 V CA -0.591 61.664 62.300 -0.074 0.000 0.810 148 V CB 0.975 32.794 31.823 -0.007 0.000 1.043 148 V HN 0.491 nan 8.190 nan 0.000 0.453 149 L N 2.398 123.571 121.223 -0.084 0.000 2.331 149 L HA 0.791 5.127 4.340 -0.006 0.000 0.275 149 L C -0.383 176.480 176.870 -0.012 0.000 1.022 149 L CA -0.537 54.278 54.840 -0.042 0.000 0.812 149 L CB 1.500 43.521 42.059 -0.062 0.000 1.257 149 L HN 0.468 nan 8.230 nan 0.000 0.435 150 M N 2.992 122.605 119.600 0.020 0.000 2.080 150 M HA 0.755 5.232 4.480 -0.006 0.000 0.350 150 M C -0.225 176.099 176.300 0.039 0.000 1.173 150 M CA 0.128 55.450 55.300 0.036 0.000 1.052 150 M CB 0.008 32.647 32.600 0.065 0.000 1.577 150 M HN 1.058 nan 8.290 nan 0.000 0.455 151 G N 2.320 111.142 108.800 0.038 0.000 2.340 151 G HA2 0.517 4.473 3.960 -0.006 0.000 0.298 151 G HA3 0.517 4.473 3.960 -0.006 0.000 0.298 151 G C -0.647 174.275 174.900 0.036 0.000 1.498 151 G CA 0.302 45.423 45.100 0.036 0.000 0.847 151 G HN 1.227 nan 8.290 nan 0.000 0.594 152 G N -1.115 107.679 108.800 -0.010 0.000 2.828 152 G HA2 0.536 4.493 3.960 -0.006 0.000 0.463 152 G HA3 0.536 4.493 3.960 -0.006 0.000 0.463 152 G C 0.014 174.879 174.900 -0.058 0.000 1.394 152 G CA 0.789 45.861 45.100 -0.047 0.000 0.862 152 G HN 2.775 nan 8.290 nan 0.000 0.540 153 A N -1.302 121.475 122.820 -0.071 0.000 2.547 153 A HA 0.764 5.081 4.320 -0.006 0.000 0.298 153 A C -0.061 177.487 177.584 -0.060 0.000 1.062 153 A CA 0.491 52.462 52.037 -0.109 0.000 0.748 153 A CB 0.551 19.462 19.000 -0.149 0.000 1.288 153 A HN 2.273 nan 8.150 nan 0.000 0.396 154 Y N 1.160 121.434 120.300 -0.045 0.000 2.420 154 Y HA 0.431 4.977 4.550 -0.008 0.000 0.292 154 Y C 1.232 177.111 175.900 -0.035 0.000 1.119 154 Y CA 0.893 58.968 58.100 -0.042 0.000 1.229 154 Y CB -0.467 37.976 38.460 -0.029 0.000 1.026 154 Y HN 0.668 nan 8.280 nan 0.000 0.554 155 G N 0.476 109.137 108.800 -0.231 0.000 3.380 155 G HA2 0.237 4.193 3.960 -0.006 0.000 0.188 155 G HA3 0.237 4.193 3.960 -0.006 0.000 0.188 155 G C -0.514 174.322 174.900 -0.108 0.000 1.892 155 G CA -0.131 44.894 45.100 -0.124 0.000 0.912 155 G HN 0.179 nan 8.290 nan 0.000 0.609 156 T N 0.787 115.266 114.554 -0.125 0.000 2.869 156 T HA 0.514 4.860 4.350 -0.006 0.000 0.295 156 T C 0.826 175.446 174.700 -0.135 0.000 0.987 156 T CA 0.192 62.227 62.100 -0.107 0.000 1.109 156 T CB 1.187 70.000 68.868 -0.091 0.000 0.932 156 T HN 0.577 nan 8.240 nan 0.000 0.518 157 G N 1.988 110.714 108.800 -0.123 0.000 2.553 157 G HA2 0.253 4.210 3.960 -0.006 0.000 0.278 157 G HA3 0.253 4.210 3.960 -0.006 0.000 0.278 157 G C 0.773 175.553 174.900 -0.200 0.000 1.349 157 G CA -0.491 44.524 45.100 -0.141 0.000 1.037 157 G HN 0.724 nan 8.290 nan 0.000 0.508 158 N N -1.852 116.716 118.700 -0.221 0.000 2.765 158 N HA 0.054 4.791 4.740 -0.006 0.000 0.230 158 N C 1.663 177.087 175.510 -0.143 0.000 1.022 158 N CA 0.252 53.043 53.050 -0.432 0.000 1.106 158 N CB -0.466 37.568 38.487 -0.755 0.000 1.527 158 N HN 0.351 nan 8.380 nan 0.000 0.507 159 F N 2.106 121.995 119.950 -0.102 0.000 2.161 159 F HA -0.025 4.497 4.527 -0.009 0.000 0.300 159 F C 0.921 176.606 175.800 -0.192 0.000 1.089 159 F CA 1.629 59.618 58.000 -0.017 0.000 1.282 159 F CB -0.067 38.979 39.000 0.077 0.000 1.010 159 F HN 0.350 nan 8.300 nan 0.000 0.485 160 T N -4.623 109.830 114.554 -0.168 0.000 2.887 160 T HA 0.376 4.722 4.350 -0.006 0.000 0.292 160 T C -2.077 172.540 174.700 -0.138 0.000 1.087 160 T CA -1.806 60.167 62.100 -0.212 0.000 1.009 160 T CB 1.484 70.153 68.868 -0.332 0.000 1.203 160 T HN -0.355 nan 8.240 nan 0.000 0.518 161 P HA 0.041 nan 4.420 nan 0.000 0.219 161 P C 1.291 178.547 177.300 -0.074 0.000 1.146 161 P CA 0.805 63.861 63.100 -0.074 0.000 0.808 161 P CB 0.077 31.748 31.700 -0.049 0.000 0.779 162 S N -1.799 113.856 115.700 -0.075 0.000 2.492 162 S HA 0.342 4.808 4.470 -0.006 0.000 0.218 162 S C 0.885 175.445 174.600 -0.067 0.000 1.016 162 S CA 0.126 58.294 58.200 -0.053 0.000 0.916 162 S CB 0.101 63.293 63.200 -0.013 0.000 0.791 162 S HN 0.097 nan 8.310 nan 0.000 0.513 163 A N 1.257 124.015 122.820 -0.105 0.000 2.414 163 A HA 0.635 4.952 4.320 -0.006 0.000 0.306 163 A C -0.520 177.016 177.584 -0.079 0.000 1.054 163 A CA -0.585 51.401 52.037 -0.085 0.000 0.724 163 A CB 1.221 20.196 19.000 -0.042 0.000 1.267 163 A HN 0.101 nan 8.150 nan 0.000 0.418 164 E N 1.681 121.852 120.200 -0.048 0.000 2.319 164 E HA 0.195 4.541 4.350 -0.006 0.000 0.268 164 E C 0.203 176.840 176.600 0.063 0.000 1.050 164 E CA -0.471 55.919 56.400 -0.017 0.000 0.878 164 E CB 0.711 30.377 29.700 -0.056 0.000 1.066 164 E HN 0.584 nan 8.360 nan 0.000 0.406 165 F N 5.212 125.155 119.950 -0.011 0.000 2.069 165 F HA -0.280 4.246 4.527 -0.002 0.000 0.298 165 F C 1.570 177.352 175.800 -0.031 0.000 1.113 165 F CA 1.999 59.996 58.000 -0.006 0.000 1.214 165 F CB -0.164 38.856 39.000 0.033 0.000 0.978 165 F HN 0.493 nan 8.300 nan 0.000 0.474 166 N N 0.905 119.560 118.700 -0.075 0.000 2.094 166 N HA -0.204 4.533 4.740 -0.006 0.000 0.191 166 N C 1.952 177.323 175.510 -0.232 0.000 1.023 166 N CA 1.933 54.874 53.050 -0.182 0.000 0.857 166 N CB -0.510 37.974 38.487 -0.005 0.000 1.013 166 N HN 0.298 nan 8.380 nan 0.000 0.426 167 I N 0.005 120.490 120.570 -0.142 0.000 2.252 167 I HA -0.168 3.998 4.170 -0.006 0.000 0.245 167 I C 2.092 178.076 176.117 -0.222 0.000 1.102 167 I CA 0.672 61.883 61.300 -0.148 0.000 1.385 167 I CB -1.307 36.624 38.000 -0.114 0.000 1.064 167 I HN -0.020 nan 8.210 nan 0.000 0.414 168 F N 2.303 122.028 119.950 -0.375 0.000 2.216 168 F HA -0.120 4.399 4.527 -0.014 0.000 0.300 168 F C 2.451 177.944 175.800 -0.511 0.000 1.085 168 F CA 1.247 58.995 58.000 -0.421 0.000 1.326 168 F CB -0.243 38.580 39.000 -0.295 0.000 1.027 168 F HN 0.037 nan 8.300 nan 0.000 0.497 169 A N -1.468 120.964 122.820 -0.647 0.000 2.119 169 A HA -0.065 4.251 4.320 -0.006 0.000 0.217 169 A C 0.506 177.816 177.584 -0.458 0.000 1.153 169 A CA 1.527 53.151 52.037 -0.688 0.000 0.692 169 A CB -0.327 18.112 19.000 -0.934 0.000 0.799 169 A HN 0.355 nan 8.150 nan 0.000 0.458 170 D N -2.478 117.684 120.400 -0.395 0.000 2.752 170 D HA 0.241 4.878 4.640 -0.006 0.000 0.242 170 D C -2.520 173.624 176.300 -0.261 0.000 1.295 170 D CA -1.124 52.710 54.000 -0.277 0.000 0.846 170 D CB 0.883 41.574 40.800 -0.181 0.000 1.454 170 D HN -0.049 nan 8.370 nan 0.000 0.535 171 P HA -0.067 nan 4.420 nan 0.000 0.217 171 P C 0.984 178.185 177.300 -0.164 0.000 1.150 171 P CA 0.994 63.886 63.100 -0.347 0.000 0.832 171 P CB 0.701 31.985 31.700 -0.693 0.000 0.787 172 E N -0.199 119.936 120.200 -0.108 0.000 2.072 172 E HA -0.116 4.230 4.350 -0.006 0.000 0.191 172 E C 2.149 178.732 176.600 -0.028 0.000 0.985 172 E CA 1.455 57.834 56.400 -0.035 0.000 0.801 172 E CB -1.180 28.515 29.700 -0.008 0.000 0.750 172 E HN 0.115 nan 8.360 nan 0.000 0.452 173 A N 1.047 123.840 122.820 -0.045 0.000 1.902 173 A HA -0.123 4.194 4.320 -0.006 0.000 0.217 173 A C 2.374 179.962 177.584 0.007 0.000 1.181 173 A CA 1.913 53.936 52.037 -0.024 0.000 0.623 173 A CB -0.888 18.089 19.000 -0.038 0.000 0.818 173 A HN 0.290 nan 8.150 nan 0.000 0.443 174 A N -0.147 122.675 122.820 0.003 0.000 1.933 174 A HA -0.142 4.174 4.320 -0.006 0.000 0.218 174 A C 2.155 179.835 177.584 0.159 0.000 1.175 174 A CA 2.112 54.212 52.037 0.105 0.000 0.628 174 A CB -0.438 18.578 19.000 0.027 0.000 0.814 174 A HN 0.504 nan 8.150 nan 0.000 0.444 175 R N 0.064 120.593 120.500 0.048 0.000 2.091 175 R HA -0.092 4.244 4.340 -0.006 0.000 0.238 175 R C 1.753 178.102 176.300 0.081 0.000 1.136 175 R CA 2.153 58.285 56.100 0.054 0.000 0.959 175 R CB -1.209 29.100 30.300 0.015 0.000 0.856 175 R HN 0.233 nan 8.270 nan 0.000 0.437 176 V N -0.177 119.768 119.914 0.052 0.000 2.255 176 V HA -0.261 3.856 4.120 -0.006 0.000 0.247 176 V C 2.356 178.473 176.094 0.037 0.000 1.051 176 V CA 2.015 64.337 62.300 0.036 0.000 1.018 176 V CB -0.502 31.330 31.823 0.015 0.000 0.641 176 V HN 0.236 nan 8.190 nan 0.000 0.445 177 V N -1.081 118.857 119.914 0.040 0.000 2.295 177 V HA -0.242 3.875 4.120 -0.006 0.000 0.246 177 V C 2.097 178.143 176.094 -0.080 0.000 1.049 177 V CA 2.132 64.409 62.300 -0.037 0.000 1.024 177 V CB -0.722 31.057 31.823 -0.072 0.000 0.648 177 V HN 0.485 nan 8.190 nan 0.000 0.447 178 F N 0.861 120.783 119.950 -0.047 0.000 2.699 178 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 178 F C 2.100 177.876 175.800 -0.041 0.000 1.154 178 F CA 1.293 59.259 58.000 -0.057 0.000 1.457 178 F CB -0.322 38.628 39.000 -0.083 0.000 1.106 178 F HN 0.297 nan 8.300 nan 0.000 0.585 179 T N -4.484 110.137 114.554 0.112 0.000 3.129 179 T HA 0.058 4.404 4.350 -0.006 0.000 0.267 179 T C 1.730 176.453 174.700 0.038 0.000 1.018 179 T CA 0.424 62.571 62.100 0.079 0.000 0.903 179 T CB -0.310 68.603 68.868 0.076 0.000 1.067 179 T HN 0.163 nan 8.240 nan 0.000 0.549 180 S N 1.070 116.773 115.700 0.004 0.000 2.453 180 S HA 0.306 4.772 4.470 -0.006 0.000 0.231 180 S C 2.227 176.820 174.600 -0.012 0.000 1.005 180 S CA 0.714 58.905 58.200 -0.015 0.000 0.949 180 S CB -0.890 62.283 63.200 -0.044 0.000 0.774 180 S HN 1.273 nan 8.310 nan 0.000 0.510 181 G N 0.295 109.090 108.800 -0.008 0.000 2.179 181 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.260 181 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.260 181 G C 0.116 175.006 174.900 -0.018 0.000 0.977 181 G CA 0.160 45.259 45.100 -0.001 0.000 0.641 181 G HN 0.707 nan 8.290 nan 0.000 0.533 182 V N 1.949 121.840 119.914 -0.040 0.000 2.775 182 V HA 0.410 4.526 4.120 -0.006 0.000 0.299 182 V C -1.308 174.752 176.094 -0.056 0.000 1.062 182 V CA -1.207 61.064 62.300 -0.047 0.000 1.063 182 V CB 1.179 32.965 31.823 -0.062 0.000 0.994 182 V HN 0.139 nan 8.190 nan 0.000 0.483 183 P HA 0.175 nan 4.420 nan 0.000 0.263 183 P C -0.950 176.309 177.300 -0.068 0.000 1.195 183 P CA 0.025 63.102 63.100 -0.037 0.000 0.762 183 P CB 0.318 32.009 31.700 -0.014 0.000 0.799 184 L N 5.284 126.455 121.223 -0.087 0.000 2.410 184 L HA 0.504 4.840 4.340 -0.006 0.000 0.270 184 L C -1.181 175.608 176.870 -0.134 0.000 0.983 184 L CA -0.577 54.172 54.840 -0.152 0.000 0.822 184 L CB 2.281 44.195 42.059 -0.241 0.000 1.285 184 L HN 0.057 nan 8.230 nan 0.000 0.409 185 V N 5.552 125.365 119.914 -0.169 0.000 2.487 185 V HA 0.528 4.645 4.120 -0.006 0.000 0.298 185 V C -0.195 175.787 176.094 -0.187 0.000 1.028 185 V CA -0.495 61.677 62.300 -0.214 0.000 0.860 185 V CB 1.707 33.293 31.823 -0.395 0.000 0.991 185 V HN 0.852 nan 8.190 nan 0.000 0.427 186 M N 6.193 125.724 119.600 -0.116 0.000 2.043 186 M HA 0.506 4.982 4.480 -0.006 0.000 0.322 186 M C -1.003 175.278 176.300 -0.033 0.000 0.962 186 M CA -0.537 54.750 55.300 -0.022 0.000 0.927 186 M CB 1.082 33.759 32.600 0.127 0.000 1.466 186 M HN 0.490 nan 8.290 nan 0.000 0.412 187 M N 4.432 124.004 119.600 -0.046 0.000 2.319 187 M HA 0.301 4.778 4.480 -0.006 0.000 0.343 187 M C 0.421 176.728 176.300 0.012 0.000 1.364 187 M CA -0.011 55.275 55.300 -0.024 0.000 1.292 187 M CB -0.445 32.138 32.600 -0.028 0.000 1.432 187 M HN 0.778 nan 8.290 nan 0.000 0.448 188 G N 2.119 110.931 108.800 0.021 0.000 2.511 188 G HA2 0.552 4.509 3.960 -0.006 0.000 0.316 188 G HA3 0.552 4.509 3.960 -0.006 0.000 0.316 188 G C 0.900 175.783 174.900 -0.029 0.000 1.210 188 G CA -0.763 44.337 45.100 -0.000 0.000 0.969 188 G HN 0.730 nan 8.290 nan 0.000 0.492 189 L N -0.387 120.792 121.223 -0.073 0.000 2.187 189 L HA -0.106 4.230 4.340 -0.006 0.000 0.213 189 L C 2.382 179.197 176.870 -0.092 0.000 1.100 189 L CA 1.419 56.220 54.840 -0.065 0.000 0.765 189 L CB -0.441 41.546 42.059 -0.120 0.000 0.904 189 L HN 0.560 nan 8.230 nan 0.000 0.437 190 D N 0.368 120.646 120.400 -0.203 0.000 2.123 190 D HA -0.244 4.392 4.640 -0.006 0.000 0.196 190 D C 2.142 178.384 176.300 -0.098 0.000 0.992 190 D CA 1.196 55.033 54.000 -0.270 0.000 0.833 190 D CB -0.085 40.299 40.800 -0.695 0.000 0.954 190 D HN 0.286 nan 8.370 nan 0.000 0.455 191 L N 0.410 121.610 121.223 -0.038 0.000 2.084 191 L HA -0.074 4.262 4.340 -0.006 0.000 0.202 191 L C 2.264 179.124 176.870 -0.017 0.000 1.074 191 L CA 1.510 56.349 54.840 -0.001 0.000 0.757 191 L CB -0.594 41.476 42.059 0.019 0.000 0.918 191 L HN 0.157 nan 8.230 nan 0.000 0.444 192 T N -3.344 111.218 114.554 0.013 0.000 2.951 192 T HA -0.086 4.260 4.350 -0.006 0.000 0.268 192 T C 1.639 176.354 174.700 0.025 0.000 1.073 192 T CA 1.002 63.124 62.100 0.037 0.000 1.134 192 T CB -0.601 68.407 68.868 0.234 0.000 0.884 192 T HN 0.286 nan 8.240 nan 0.000 0.479 193 N N 1.909 120.645 118.700 0.061 0.000 2.443 193 N HA -0.051 4.685 4.740 -0.006 0.000 0.184 193 N C 1.862 177.386 175.510 0.023 0.000 1.037 193 N CA 0.778 53.855 53.050 0.044 0.000 0.896 193 N CB -0.336 38.173 38.487 0.038 0.000 0.959 193 N HN 0.659 nan 8.380 nan 0.000 0.442 194 Q N -0.544 119.260 119.800 0.007 0.000 2.364 194 Q HA -0.037 4.299 4.340 -0.006 0.000 0.207 194 Q C 0.964 176.995 176.000 0.052 0.000 0.970 194 Q CA 1.187 57.007 55.803 0.028 0.000 0.888 194 Q CB -0.071 28.676 28.738 0.014 0.000 0.951 194 Q HN 0.429 nan 8.270 nan 0.000 0.469 195 T N -1.892 112.657 114.554 -0.009 0.000 3.273 195 T HA 0.232 4.578 4.350 -0.006 0.000 0.254 195 T C 0.512 175.396 174.700 0.306 0.000 1.002 195 T CA -0.523 61.611 62.100 0.057 0.000 0.913 195 T CB -0.748 67.944 68.868 -0.294 0.000 1.056 195 T HN 0.079 nan 8.240 nan 0.000 0.576 196 V N -0.366 119.682 119.914 0.224 0.000 2.621 196 V HA 0.046 4.163 4.120 -0.006 0.000 0.300 196 V C 1.048 177.315 176.094 0.289 0.000 1.031 196 V CA -1.267 61.153 62.300 0.200 0.000 1.210 196 V CB -1.294 30.609 31.823 0.134 0.000 0.864 196 V HN 0.644 nan 8.190 nan 0.000 0.477 197 C N 8.050 127.486 119.300 0.227 0.000 2.262 197 C HA 0.481 4.937 4.460 -0.006 0.000 0.413 197 C C 1.383 176.367 174.990 -0.009 0.000 1.019 197 C CA 0.161 59.245 59.018 0.110 0.000 1.320 197 C CB -1.993 25.857 27.740 0.184 0.000 1.657 197 C HN 1.197 nan 8.230 nan 0.000 0.510 198 T N 3.791 118.309 114.554 -0.061 0.000 2.813 198 T HA 0.212 4.558 4.350 -0.006 0.000 0.297 198 T C -1.449 173.198 174.700 -0.089 0.000 1.036 198 T CA -1.015 61.046 62.100 -0.065 0.000 1.044 198 T CB 0.541 69.374 68.868 -0.058 0.000 0.993 198 T HN 0.324 nan 8.240 nan 0.000 0.535 199 P HA -0.169 nan 4.420 nan 0.000 0.217 199 P C 1.425 178.677 177.300 -0.081 0.000 1.148 199 P CA 1.301 64.362 63.100 -0.066 0.000 0.834 199 P CB -0.046 31.615 31.700 -0.066 0.000 0.783 200 D N -0.946 119.393 120.400 -0.102 0.000 2.178 200 D HA -0.094 4.543 4.640 -0.006 0.000 0.202 200 D C 1.747 177.940 176.300 -0.178 0.000 0.974 200 D CA 1.013 54.944 54.000 -0.116 0.000 0.841 200 D CB -1.010 39.729 40.800 -0.102 0.000 0.953 200 D HN 0.060 nan 8.370 nan 0.000 0.478 201 V N 1.380 121.137 119.914 -0.262 0.000 2.307 201 V HA -0.215 3.901 4.120 -0.006 0.000 0.245 201 V C 2.815 178.746 176.094 -0.270 0.000 1.045 201 V CA 1.210 63.247 62.300 -0.438 0.000 1.024 201 V CB -0.515 30.833 31.823 -0.793 0.000 0.651 201 V HN 0.123 nan 8.190 nan 0.000 0.449 202 I N 0.743 121.268 120.570 -0.075 0.000 2.163 202 I HA -0.276 3.890 4.170 -0.006 0.000 0.243 202 I C 2.665 178.768 176.117 -0.024 0.000 1.085 202 I CA 1.725 63.077 61.300 0.087 0.000 1.347 202 I CB -0.617 37.450 38.000 0.110 0.000 1.044 202 I HN 0.277 nan 8.210 nan 0.000 0.408 203 A N 0.649 123.432 122.820 -0.062 0.000 1.933 203 A HA -0.250 4.067 4.320 -0.006 0.000 0.218 203 A C 2.428 179.957 177.584 -0.092 0.000 1.175 203 A CA 1.847 53.846 52.037 -0.063 0.000 0.628 203 A CB -0.690 18.274 19.000 -0.060 0.000 0.814 203 A HN 0.416 nan 8.150 nan 0.000 0.444 204 R N -1.073 119.344 120.500 -0.138 0.000 2.091 204 R HA -0.160 4.176 4.340 -0.006 0.000 0.238 204 R C 1.808 177.997 176.300 -0.184 0.000 1.136 204 R CA 2.088 58.094 56.100 -0.157 0.000 0.959 204 R CB -0.282 29.900 30.300 -0.197 0.000 0.856 204 R HN 0.396 nan 8.270 nan 0.000 0.437 205 M N 0.566 120.004 119.600 -0.270 0.000 2.349 205 M HA -0.033 4.444 4.480 -0.006 0.000 0.266 205 M C 1.743 177.955 176.300 -0.147 0.000 1.076 205 M CA 1.378 56.480 55.300 -0.328 0.000 1.126 205 M CB -0.648 31.483 32.600 -0.783 0.000 1.392 205 M HN 0.231 nan 8.290 nan 0.000 0.440 206 E N 0.216 120.368 120.200 -0.079 0.000 2.051 206 E HA -0.148 4.198 4.350 -0.006 0.000 0.192 206 E C 2.217 178.795 176.600 -0.037 0.000 0.991 206 E CA 0.917 57.300 56.400 -0.029 0.000 0.799 206 E CB -0.093 29.599 29.700 -0.012 0.000 0.748 206 E HN 0.465 nan 8.360 nan 0.000 0.449 207 R N 0.411 120.880 120.500 -0.052 0.000 2.105 207 R HA -0.119 4.217 4.340 -0.006 0.000 0.239 207 R C 2.355 178.630 176.300 -0.042 0.000 1.135 207 R CA 1.041 57.114 56.100 -0.044 0.000 0.967 207 R CB -0.291 29.979 30.300 -0.050 0.000 0.861 207 R HN 0.115 nan 8.270 nan 0.000 0.442 208 A N 0.777 123.562 122.820 -0.058 0.000 1.902 208 A HA 0.056 4.372 4.320 -0.006 0.000 0.217 208 A C 1.337 178.907 177.584 -0.023 0.000 1.181 208 A CA 1.476 53.485 52.037 -0.047 0.000 0.623 208 A CB -0.818 18.140 19.000 -0.070 0.000 0.818 208 A HN 0.515 nan 8.150 nan 0.000 0.443 209 G N -2.227 106.561 108.800 -0.021 0.000 2.601 209 G HA2 0.316 4.273 3.960 -0.006 0.000 0.252 209 G HA3 0.316 4.273 3.960 -0.006 0.000 0.252 209 G C 1.198 176.108 174.900 0.017 0.000 1.294 209 G CA 0.517 45.616 45.100 -0.001 0.000 0.912 209 G HN 2.569 nan 8.290 nan 0.000 0.574 210 G N -1.958 106.856 108.800 0.023 0.000 2.796 210 G HA2 0.168 4.125 3.960 -0.006 0.000 0.226 210 G HA3 0.168 4.125 3.960 -0.006 0.000 0.226 210 G C -0.901 174.022 174.900 0.040 0.000 1.381 210 G CA 0.632 45.756 45.100 0.041 0.000 0.867 210 G HN 1.183 nan 8.290 nan 0.000 0.552 211 P HA 0.007 nan 4.420 nan 0.000 0.215 211 P C 2.210 179.501 177.300 -0.014 0.000 1.153 211 P CA 3.036 66.149 63.100 0.022 0.000 0.853 211 P CB -0.103 31.620 31.700 0.038 0.000 0.788 212 A N -0.435 122.364 122.820 -0.035 0.000 1.968 212 A HA 0.031 4.348 4.320 -0.006 0.000 0.217 212 A C 2.432 180.046 177.584 0.049 0.000 1.169 212 A CA 1.760 53.751 52.037 -0.077 0.000 0.638 212 A CB -1.730 17.187 19.000 -0.138 0.000 0.812 212 A HN 0.272 nan 8.150 nan 0.000 0.446 213 G N -0.267 108.560 108.800 0.045 0.000 2.402 213 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.216 213 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.216 213 G C 1.409 176.357 174.900 0.080 0.000 1.162 213 G CA 0.905 46.031 45.100 0.043 0.000 0.777 213 G HN 0.627 nan 8.290 nan 0.000 0.539 214 E N -0.229 120.000 120.200 0.048 0.000 2.051 214 E HA -0.114 4.232 4.350 -0.006 0.000 0.192 214 E C 2.396 179.023 176.600 0.045 0.000 0.991 214 E CA 0.819 57.240 56.400 0.036 0.000 0.799 214 E CB -0.205 29.497 29.700 0.005 0.000 0.748 214 E HN 0.313 nan 8.360 nan 0.000 0.449 215 L N 0.595 121.843 121.223 0.042 0.000 2.012 215 L HA -0.173 4.163 4.340 -0.006 0.000 0.210 215 L C 2.142 179.066 176.870 0.091 0.000 1.073 215 L CA 1.578 56.439 54.840 0.034 0.000 0.748 215 L CB -0.552 41.527 42.059 0.034 0.000 0.891 215 L HN 0.093 nan 8.230 nan 0.000 0.431 216 F N -0.814 119.139 119.950 0.005 0.000 2.126 216 F HA -0.293 4.231 4.527 -0.005 0.000 0.299 216 F C 2.775 178.599 175.800 0.040 0.000 1.096 216 F CA 1.919 59.941 58.000 0.038 0.000 1.255 216 F CB -0.378 38.642 39.000 0.035 0.000 0.997 216 F HN 0.217 nan 8.300 nan 0.000 0.479 217 S N -0.071 115.814 115.700 0.308 0.000 2.355 217 S HA -0.203 4.263 4.470 -0.006 0.000 0.222 217 S C 1.752 176.399 174.600 0.078 0.000 1.031 217 S CA 1.788 60.103 58.200 0.193 0.000 0.993 217 S CB -0.555 62.722 63.200 0.129 0.000 0.859 217 S HN 0.457 nan 8.310 nan 0.000 0.453 218 D N 1.044 121.469 120.400 0.042 0.000 2.144 218 D HA -0.015 4.622 4.640 -0.006 0.000 0.199 218 D C 1.845 178.172 176.300 0.045 0.000 0.984 218 D CA 0.907 54.913 54.000 0.011 0.000 0.834 218 D CB -0.289 40.472 40.800 -0.064 0.000 0.955 218 D HN 0.449 nan 8.370 nan 0.000 0.465 219 I N 0.128 120.718 120.570 0.032 0.000 2.162 219 I HA -0.201 3.965 4.170 -0.006 0.000 0.238 219 I C 2.074 178.298 176.117 0.179 0.000 1.076 219 I CA 0.748 62.120 61.300 0.119 0.000 1.353 219 I CB -0.059 37.953 38.000 0.021 0.000 1.063 219 I HN -0.048 nan 8.210 nan 0.000 0.408 220 M N -0.066 119.507 119.600 -0.045 0.000 2.394 220 M HA -0.100 4.377 4.480 -0.006 0.000 0.264 220 M C 1.749 178.047 176.300 -0.004 0.000 1.073 220 M CA 1.378 56.624 55.300 -0.090 0.000 1.111 220 M CB -1.707 30.686 32.600 -0.346 0.000 1.401 220 M HN 0.229 nan 8.290 nan 0.000 0.448 221 N N -0.157 118.567 118.700 0.040 0.000 2.223 221 N HA -0.142 4.594 4.740 -0.006 0.000 0.185 221 N C 1.450 176.986 175.510 0.044 0.000 1.016 221 N CA 0.837 53.909 53.050 0.037 0.000 0.863 221 N CB -0.109 38.407 38.487 0.048 0.000 0.983 221 N HN 0.168 nan 8.380 nan 0.000 0.429 222 F N 1.224 121.154 119.950 -0.032 0.000 2.084 222 F HA -0.159 4.364 4.527 -0.007 0.000 0.296 222 F C 2.538 178.242 175.800 -0.160 0.000 1.111 222 F CA 1.570 59.530 58.000 -0.067 0.000 1.224 222 F CB -0.742 38.261 39.000 0.005 0.000 0.991 222 F HN 0.050 nan 8.300 nan 0.000 0.471 223 T N -1.249 113.200 114.554 -0.176 0.000 3.055 223 T HA -0.097 4.249 4.350 -0.006 0.000 0.265 223 T C 1.926 176.514 174.700 -0.186 0.000 1.111 223 T CA 0.846 62.781 62.100 -0.276 0.000 1.118 223 T CB -0.748 67.984 68.868 -0.227 0.000 0.909 223 T HN 0.283 nan 8.240 nan 0.000 0.501 224 L N 1.432 122.578 121.223 -0.128 0.000 2.021 224 L HA -0.067 4.270 4.340 -0.006 0.000 0.215 224 L C 2.502 179.316 176.870 -0.095 0.000 1.074 224 L CA 2.024 56.813 54.840 -0.085 0.000 0.760 224 L CB -0.606 41.409 42.059 -0.073 0.000 0.889 224 L HN 0.244 nan 8.230 nan 0.000 0.433 225 K N -1.438 118.856 120.400 -0.176 0.000 2.031 225 K HA -0.143 4.174 4.320 -0.006 0.000 0.205 225 K C 2.030 178.525 176.600 -0.176 0.000 1.049 225 K CA 1.718 57.908 56.287 -0.161 0.000 0.939 225 K CB -0.241 32.117 32.500 -0.236 0.000 0.717 225 K HN 0.634 nan 8.250 nan 0.000 0.438 226 T N -0.651 113.701 114.554 -0.338 0.000 2.821 226 T HA -0.101 4.246 4.350 -0.006 0.000 0.267 226 T C 1.850 176.402 174.700 -0.248 0.000 1.046 226 T CA 0.791 62.692 62.100 -0.331 0.000 1.139 226 T CB -0.116 68.495 68.868 -0.428 0.000 0.871 226 T HN 0.200 nan 8.240 nan 0.000 0.454 227 Q N -0.260 119.451 119.800 -0.149 0.000 2.172 227 Q HA 0.078 4.415 4.340 -0.006 0.000 0.200 227 Q C 1.987 177.986 176.000 -0.001 0.000 0.964 227 Q CA 0.845 56.625 55.803 -0.038 0.000 0.855 227 Q CB -0.412 28.367 28.738 0.069 0.000 0.918 227 Q HN 0.654 nan 8.270 nan 0.000 0.444 228 F N 2.149 122.032 119.950 -0.111 0.000 2.113 228 F HA -0.130 4.394 4.527 -0.005 0.000 0.297 228 F C 2.310 178.037 175.800 -0.122 0.000 1.103 228 F CA 1.567 59.514 58.000 -0.087 0.000 1.248 228 F CB -0.079 38.871 39.000 -0.083 0.000 0.999 228 F HN 0.056 nan 8.300 nan 0.000 0.475 229 E N -0.072 119.967 120.200 -0.268 0.000 2.077 229 E HA -0.235 4.112 4.350 -0.006 0.000 0.193 229 E C 1.891 178.234 176.600 -0.428 0.000 0.989 229 E CA 1.555 57.737 56.400 -0.364 0.000 0.800 229 E CB -0.220 29.356 29.700 -0.206 0.000 0.746 229 E HN 0.495 nan 8.360 nan 0.000 0.452 230 N N -1.331 117.073 118.700 -0.493 0.000 2.290 230 N HA -0.018 4.718 4.740 -0.006 0.000 0.179 230 N C 0.119 175.203 175.510 -0.711 0.000 1.016 230 N CA 0.803 53.421 53.050 -0.720 0.000 0.871 230 N CB 0.379 38.217 38.487 -1.081 0.000 0.987 230 N HN 0.139 nan 8.380 nan 0.000 0.431 231 Y N -1.410 118.787 120.300 -0.172 0.000 2.833 231 Y HA 0.428 4.974 4.550 -0.006 0.000 0.319 231 Y C 1.649 177.455 175.900 -0.156 0.000 1.254 231 Y CA -1.242 56.779 58.100 -0.132 0.000 1.138 231 Y CB 0.395 38.815 38.460 -0.066 0.000 1.352 231 Y HN -0.220 nan 8.280 nan 0.000 0.546 232 G N 0.454 109.310 108.800 0.094 0.000 2.625 232 G HA2 -0.003 3.954 3.960 -0.006 0.000 0.214 232 G HA3 -0.003 3.954 3.960 -0.006 0.000 0.214 232 G C 0.147 175.116 174.900 0.115 0.000 1.132 232 G CA 0.194 45.314 45.100 0.033 0.000 0.782 232 G HN 0.239 nan 8.290 nan 0.000 0.538 233 L N 0.548 121.868 121.223 0.161 0.000 2.331 233 L HA 0.387 4.724 4.340 -0.006 0.000 0.278 233 L C 1.719 178.740 176.870 0.252 0.000 1.106 233 L CA -0.532 54.424 54.840 0.193 0.000 0.824 233 L CB 1.495 43.656 42.059 0.169 0.000 1.142 233 L HN 0.052 nan 8.230 nan 0.000 0.443 234 A N 2.801 125.720 122.820 0.166 0.000 2.119 234 A HA 0.327 4.643 4.320 -0.006 0.000 0.217 234 A C 0.961 178.571 177.584 0.043 0.000 1.153 234 A CA 1.122 53.215 52.037 0.092 0.000 0.692 234 A CB -0.301 18.736 19.000 0.061 0.000 0.799 234 A HN 0.836 nan 8.150 nan 0.000 0.458 235 G N -2.644 106.198 108.800 0.070 0.000 2.660 235 G HA2 0.484 4.440 3.960 -0.006 0.000 0.290 235 G HA3 0.484 4.440 3.960 -0.006 0.000 0.290 235 G C -0.243 174.693 174.900 0.059 0.000 1.432 235 G CA -0.100 45.027 45.100 0.045 0.000 0.807 235 G HN 0.684 nan 8.290 nan 0.000 0.485 236 G N 0.680 109.500 108.800 0.034 0.000 2.354 236 G HA2 0.521 4.478 3.960 -0.006 0.000 0.266 236 G HA3 0.521 4.478 3.960 -0.006 0.000 0.266 236 G C -2.442 172.474 174.900 0.027 0.000 1.242 236 G CA -0.706 44.408 45.100 0.022 0.000 0.923 236 G HN 0.413 nan 8.290 nan 0.000 0.476 237 P HA 0.139 nan 4.420 nan 0.000 0.272 237 P C 0.500 177.667 177.300 -0.221 0.000 1.223 237 P CA -0.330 62.629 63.100 -0.235 0.000 0.784 237 P CB 1.125 32.401 31.700 -0.706 0.000 0.923 238 V N -0.453 119.420 119.914 -0.069 0.000 2.370 238 V HA 0.173 4.290 4.120 -0.006 0.000 0.279 238 V C 1.214 177.321 176.094 0.021 0.000 1.280 238 V CA -0.121 62.221 62.300 0.069 0.000 1.392 238 V CB -1.166 30.835 31.823 0.296 0.000 1.464 238 V HN 0.515 nan 8.190 nan 0.000 0.525 239 H N 0.974 120.097 119.070 0.088 0.000 2.289 239 H HA -0.149 4.405 4.556 -0.004 0.000 0.296 239 H C 1.479 176.833 175.328 0.042 0.000 1.091 239 H CA 2.527 58.597 56.048 0.038 0.000 1.274 239 H CB -0.039 29.761 29.762 0.063 0.000 1.364 239 H HN 0.534 nan 8.280 nan 0.000 0.490 240 D N 0.630 121.168 120.400 0.231 0.000 2.219 240 D HA -0.026 4.611 4.640 -0.006 0.000 0.205 240 D C 2.200 178.591 176.300 0.151 0.000 0.970 240 D CA 0.902 55.002 54.000 0.166 0.000 0.851 240 D CB -0.356 40.538 40.800 0.157 0.000 0.943 240 D HN 0.349 nan 8.370 nan 0.000 0.488 241 A N 0.731 123.660 122.820 0.182 0.000 2.125 241 A HA -0.134 4.182 4.320 -0.006 0.000 0.219 241 A C 2.273 180.012 177.584 0.258 0.000 1.156 241 A CA 1.958 54.140 52.037 0.242 0.000 0.671 241 A CB -0.880 18.330 19.000 0.349 0.000 0.794 241 A HN 0.370 nan 8.150 nan 0.000 0.459 242 T N -3.347 111.260 114.554 0.089 0.000 2.915 242 T HA -0.178 4.168 4.350 -0.006 0.000 0.269 242 T C 1.779 176.573 174.700 0.157 0.000 1.071 242 T CA 1.538 63.644 62.100 0.011 0.000 1.132 242 T CB -1.126 67.654 68.868 -0.147 0.000 0.878 242 T HN 0.417 nan 8.240 nan 0.000 0.479 243 C N 1.230 120.612 119.300 0.137 0.000 2.440 243 C HA 0.133 4.590 4.460 -0.006 0.000 0.278 243 C C 2.703 177.818 174.990 0.207 0.000 1.295 243 C CA -0.176 58.931 59.018 0.149 0.000 1.738 243 C CB -1.184 26.611 27.740 0.092 0.000 1.987 243 C HN 0.516 nan 8.230 nan 0.000 0.492 244 I N 1.751 122.431 120.570 0.183 0.000 2.202 244 I HA -0.061 4.106 4.170 -0.006 0.000 0.242 244 I C 2.759 178.977 176.117 0.167 0.000 1.091 244 I CA 2.062 63.456 61.300 0.156 0.000 1.368 244 I CB -2.142 35.936 38.000 0.129 0.000 1.058 244 I HN 0.367 nan 8.210 nan 0.000 0.410 245 G N 0.107 109.048 108.800 0.235 0.000 2.476 245 G HA2 -0.354 3.603 3.960 -0.006 0.000 0.218 245 G HA3 -0.354 3.603 3.960 -0.006 0.000 0.218 245 G C 1.812 176.995 174.900 0.471 0.000 1.164 245 G CA 0.932 46.222 45.100 0.316 0.000 0.768 245 G HN 0.379 nan 8.290 nan 0.000 0.560 246 Y N 0.950 121.421 120.300 0.285 0.000 2.165 246 Y HA -0.055 4.492 4.550 -0.004 0.000 0.286 246 Y C 2.511 178.482 175.900 0.118 0.000 1.155 246 Y CA 1.502 59.712 58.100 0.183 0.000 1.164 246 Y CB -0.143 38.381 38.460 0.106 0.000 0.978 246 Y HN 0.127 nan 8.280 nan 0.000 0.513 247 L N -0.771 120.561 121.223 0.180 0.000 2.313 247 L HA -0.129 4.208 4.340 -0.006 0.000 0.214 247 L C 2.139 179.011 176.870 0.004 0.000 1.119 247 L CA 0.657 55.541 54.840 0.073 0.000 0.809 247 L CB -0.259 41.879 42.059 0.131 0.000 0.933 247 L HN 0.272 nan 8.230 nan 0.000 0.449 248 I N -0.709 119.870 120.570 0.015 0.000 2.333 248 I HA -0.125 4.042 4.170 -0.006 0.000 0.246 248 I C 0.767 176.892 176.117 0.013 0.000 1.106 248 I CA 0.855 62.123 61.300 -0.054 0.000 1.411 248 I CB 0.189 38.036 38.000 -0.254 0.000 1.082 248 I HN 0.233 nan 8.210 nan 0.000 0.420 249 N N 0.030 118.772 118.700 0.071 0.000 2.747 249 N HA 0.142 4.878 4.740 -0.006 0.000 0.262 249 N C -2.254 173.090 175.510 -0.277 0.000 1.261 249 N CA -1.403 51.616 53.050 -0.052 0.000 0.809 249 N CB 1.303 39.819 38.487 0.048 0.000 1.450 249 N HN -0.191 nan 8.380 nan 0.000 0.560 250 P HA -0.006 nan 4.420 nan 0.000 0.226 250 P C 0.324 177.372 177.300 -0.419 0.000 1.153 250 P CA 0.795 63.509 63.100 -0.644 0.000 0.777 250 P CB 0.563 31.792 31.700 -0.786 0.000 0.794 251 D N 0.079 120.248 120.400 -0.384 0.000 2.310 251 D HA -0.058 4.579 4.640 -0.006 0.000 0.212 251 D C 2.130 178.128 176.300 -0.503 0.000 0.965 251 D CA 1.135 54.928 54.000 -0.345 0.000 0.879 251 D CB -0.817 39.820 40.800 -0.271 0.000 0.921 251 D HN 0.237 nan 8.370 nan 0.000 0.510 252 G N -0.105 108.143 108.800 -0.920 0.000 2.598 252 G HA2 0.052 4.009 3.960 -0.006 0.000 0.215 252 G HA3 0.052 4.009 3.960 -0.006 0.000 0.215 252 G C 0.715 175.263 174.900 -0.586 0.000 1.131 252 G CA 0.047 44.314 45.100 -1.388 0.000 0.785 252 G HN 0.208 nan 8.290 nan 0.000 0.539 253 I N -0.272 120.119 120.570 -0.299 0.000 2.498 253 I HA 0.287 4.454 4.170 -0.006 0.000 0.290 253 I C -0.438 175.686 176.117 0.013 0.000 1.032 253 I CA -0.899 60.391 61.300 -0.018 0.000 1.073 253 I CB 2.636 40.746 38.000 0.183 0.000 1.251 253 I HN -0.183 nan 8.210 nan 0.000 0.426 254 K N 5.232 125.647 120.400 0.025 0.000 2.248 254 K HA 0.471 4.787 4.320 -0.006 0.000 0.281 254 K C -0.289 176.346 176.600 0.058 0.000 1.054 254 K CA -0.279 56.026 56.287 0.030 0.000 0.903 254 K CB 0.935 33.447 32.500 0.019 0.000 1.077 254 K HN 0.739 nan 8.250 nan 0.000 0.474 255 T N 0.738 115.330 114.554 0.064 0.000 2.950 255 T HA 0.311 4.658 4.350 -0.006 0.000 0.288 255 T C -0.656 174.057 174.700 0.022 0.000 1.035 255 T CA -0.868 61.261 62.100 0.048 0.000 1.028 255 T CB 1.620 70.522 68.868 0.057 0.000 1.109 255 T HN 0.641 nan 8.240 nan 0.000 0.514 256 Q N 0.168 119.969 119.800 0.001 0.000 2.323 256 Q HA 0.293 4.630 4.340 -0.006 0.000 0.271 256 Q C -1.133 174.858 176.000 -0.015 0.000 1.048 256 Q CA -0.549 55.243 55.803 -0.018 0.000 0.792 256 Q CB 1.826 30.530 28.738 -0.057 0.000 1.280 256 Q HN 0.743 nan 8.270 nan 0.000 0.441 257 E N 4.078 124.276 120.200 -0.003 0.000 2.324 257 E HA 0.220 4.566 4.350 -0.006 0.000 0.271 257 E C -0.561 176.044 176.600 0.009 0.000 1.028 257 E CA 0.500 56.905 56.400 0.009 0.000 0.890 257 E CB 0.828 30.538 29.700 0.018 0.000 1.004 257 E HN 0.489 nan 8.360 nan 0.000 0.431 258 M N 2.184 121.797 119.600 0.021 0.000 2.593 258 M HA 0.228 4.704 4.480 -0.006 0.000 0.290 258 M C -1.036 175.316 176.300 0.086 0.000 1.244 258 M CA -1.123 54.198 55.300 0.035 0.000 0.857 258 M CB 1.881 34.474 32.600 -0.012 0.000 1.738 258 M HN 0.460 nan 8.290 nan 0.000 0.461 259 Y N 1.806 122.112 120.300 0.009 0.000 2.436 259 Y HA 0.520 5.064 4.550 -0.010 0.000 0.343 259 Y C -1.302 174.614 175.900 0.028 0.000 1.008 259 Y CA -0.352 57.763 58.100 0.024 0.000 1.241 259 Y CB 0.559 39.026 38.460 0.013 0.000 1.153 259 Y HN 0.369 nan 8.280 nan 0.000 0.521 260 V N 6.987 126.555 119.914 -0.578 0.000 2.495 260 V HA 0.382 4.498 4.120 -0.006 0.000 0.298 260 V C -0.636 175.070 176.094 -0.647 0.000 1.031 260 V CA -1.020 61.009 62.300 -0.451 0.000 0.871 260 V CB 1.682 33.430 31.823 -0.126 0.000 0.988 260 V HN 0.781 nan 8.190 nan 0.000 0.432 261 E N 3.000 122.895 120.200 -0.509 0.000 2.248 261 E HA 0.632 4.978 4.350 -0.006 0.000 0.267 261 E C -1.690 174.721 176.600 -0.314 0.000 0.877 261 E CA -0.609 55.578 56.400 -0.355 0.000 0.759 261 E CB 2.367 31.950 29.700 -0.196 0.000 1.182 261 E HN 0.448 nan 8.360 nan 0.000 0.418 262 V N 3.783 123.527 119.914 -0.284 0.000 2.432 262 V HA 0.119 4.235 4.120 -0.006 0.000 0.275 262 V C -0.123 175.898 176.094 -0.123 0.000 1.043 262 V CA -0.526 61.613 62.300 -0.269 0.000 0.925 262 V CB 1.305 32.963 31.823 -0.275 0.000 0.985 262 V HN 0.689 nan 8.190 nan 0.000 0.466 263 D N 3.804 124.150 120.400 -0.091 0.000 2.325 263 D HA 0.184 4.820 4.640 -0.006 0.000 0.251 263 D C 0.658 176.985 176.300 0.045 0.000 1.196 263 D CA -0.180 53.817 54.000 -0.005 0.000 0.866 263 D CB 1.832 42.643 40.800 0.018 0.000 1.101 263 D HN 0.414 nan 8.370 nan 0.000 0.476 264 V N 1.131 121.101 119.914 0.092 0.000 3.542 264 V HA 0.307 4.424 4.120 -0.006 0.000 0.296 264 V C 0.384 176.646 176.094 0.280 0.000 1.364 264 V CA -0.652 61.774 62.300 0.209 0.000 1.118 264 V CB -1.106 30.794 31.823 0.128 0.000 0.972 264 V HN 0.273 nan 8.190 nan 0.000 0.430 265 N N 2.925 121.736 118.700 0.185 0.000 2.483 265 N HA 0.238 4.975 4.740 -0.006 0.000 0.264 265 N C 0.502 176.025 175.510 0.023 0.000 1.197 265 N CA 0.534 53.633 53.050 0.083 0.000 0.927 265 N CB 0.677 39.201 38.487 0.062 0.000 1.065 265 N HN 0.672 nan 8.380 nan 0.000 0.461 266 S N 1.523 117.100 115.700 -0.205 0.000 2.558 266 S HA 0.519 4.986 4.470 -0.006 0.000 0.288 266 S C 0.844 175.384 174.600 -0.101 0.000 1.318 266 S CA -0.026 57.967 58.200 -0.346 0.000 1.056 266 S CB 0.776 63.794 63.200 -0.304 0.000 0.853 266 S HN 0.872 nan 8.310 nan 0.000 0.505 267 G N 2.162 110.942 108.800 -0.033 0.000 2.293 267 G HA2 0.115 4.071 3.960 -0.006 0.000 0.282 267 G HA3 0.115 4.071 3.960 -0.006 0.000 0.282 267 G C -2.583 172.383 174.900 0.109 0.000 1.299 267 G CA -0.311 44.812 45.100 0.038 0.000 1.018 267 G HN 0.580 nan 8.290 nan 0.000 0.478 268 P HA 0.194 nan 4.420 nan 0.000 0.237 268 P C 0.918 178.275 177.300 0.095 0.000 1.178 268 P CA 1.162 64.311 63.100 0.082 0.000 0.766 268 P CB 0.038 31.765 31.700 0.046 0.000 0.876 269 C N -2.080 117.293 119.300 0.122 0.000 3.115 269 C HA 0.255 4.712 4.460 -0.006 0.000 0.277 269 C C 0.545 175.652 174.990 0.195 0.000 1.460 269 C CA -0.778 58.309 59.018 0.115 0.000 1.789 269 C CB -2.037 25.743 27.740 0.067 0.000 2.674 269 C HN 0.145 nan 8.230 nan 0.000 0.582 270 Y N 1.953 122.327 120.300 0.123 0.000 2.802 270 Y HA 0.360 4.914 4.550 0.007 0.000 0.333 270 Y C 1.342 177.376 175.900 0.224 0.000 1.244 270 Y CA 1.634 59.822 58.100 0.147 0.000 1.558 270 Y CB -0.040 38.528 38.460 0.180 0.000 1.233 270 Y HN 0.588 nan 8.280 nan 0.000 0.547 271 G N 4.527 113.246 108.800 -0.135 0.000 2.148 271 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.254 271 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.254 271 G C 0.409 175.266 174.900 -0.071 0.000 0.981 271 G CA 0.152 45.145 45.100 -0.177 0.000 0.670 271 G HN 0.838 nan 8.290 nan 0.000 0.528 272 R N 1.068 121.543 120.500 -0.040 0.000 2.438 272 R HA 0.489 4.825 4.340 -0.006 0.000 0.287 272 R C 0.811 177.023 176.300 -0.147 0.000 1.077 272 R CA 0.469 56.529 56.100 -0.068 0.000 1.034 272 R CB 0.342 30.625 30.300 -0.028 0.000 0.993 272 R HN 0.307 nan 8.270 nan 0.000 0.459 273 T N 1.200 115.645 114.554 -0.182 0.000 2.747 273 T HA 0.278 4.624 4.350 -0.006 0.000 0.301 273 T C -0.034 174.567 174.700 -0.164 0.000 0.952 273 T CA -0.879 61.056 62.100 -0.276 0.000 0.983 273 T CB 1.033 69.700 68.868 -0.334 0.000 0.930 273 T HN 0.223 nan 8.240 nan 0.000 0.494 274 V N 4.067 123.883 119.914 -0.163 0.000 2.389 274 V HA 0.242 4.359 4.120 -0.006 0.000 0.264 274 V C 0.342 176.376 176.094 -0.099 0.000 1.049 274 V CA -0.795 61.452 62.300 -0.088 0.000 0.932 274 V CB -0.123 31.664 31.823 -0.060 0.000 1.011 274 V HN 1.068 nan 8.190 nan 0.000 0.475 275 C N 3.951 123.229 119.300 -0.038 0.000 2.319 275 C HA 0.340 4.796 4.460 -0.006 0.000 0.323 275 C C 0.514 175.495 174.990 -0.016 0.000 1.277 275 C CA -0.840 58.155 59.018 -0.037 0.000 1.517 275 C CB 0.806 28.551 27.740 0.009 0.000 2.206 275 C HN 0.845 nan 8.230 nan 0.000 0.486 276 D N 1.859 122.266 120.400 0.012 0.000 2.551 276 D HA 0.033 4.669 4.640 -0.006 0.000 0.223 276 D C 1.249 177.547 176.300 -0.004 0.000 1.144 276 D CA 0.238 54.265 54.000 0.045 0.000 1.025 276 D CB 0.144 41.030 40.800 0.144 0.000 1.085 276 D HN 0.721 nan 8.370 nan 0.000 0.506 277 E N 1.911 122.077 120.200 -0.057 0.000 2.118 277 E HA -0.140 4.207 4.350 -0.006 0.000 0.195 277 E C 1.273 177.833 176.600 -0.066 0.000 0.992 277 E CA 0.982 57.313 56.400 -0.116 0.000 0.804 277 E CB 0.206 29.806 29.700 -0.165 0.000 0.741 277 E HN 0.512 nan 8.360 nan 0.000 0.458 278 L N -0.910 120.294 121.223 -0.032 0.000 2.607 278 L HA 0.284 4.620 4.340 -0.006 0.000 0.228 278 L C 1.266 178.132 176.870 -0.006 0.000 1.123 278 L CA 0.241 55.069 54.840 -0.019 0.000 0.890 278 L CB 0.329 42.381 42.059 -0.011 0.000 1.103 278 L HN 0.366 nan 8.230 nan 0.000 0.468 279 G N 0.989 109.792 108.800 0.004 0.000 2.198 279 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.260 279 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.260 279 G C 0.925 175.829 174.900 0.007 0.000 1.025 279 G CA 0.570 45.678 45.100 0.013 0.000 0.769 279 G HN 0.315 nan 8.290 nan 0.000 0.507 280 V N -2.386 117.535 119.914 0.010 0.000 2.759 280 V HA 0.137 4.254 4.120 -0.006 0.000 0.256 280 V C 2.457 178.549 176.094 -0.003 0.000 1.080 280 V CA 1.976 64.278 62.300 0.004 0.000 1.101 280 V CB -0.409 31.419 31.823 0.007 0.000 0.698 280 V HN 0.429 nan 8.190 nan 0.000 0.477 281 L N 1.285 122.507 121.223 -0.001 0.000 2.478 281 L HA 0.327 4.664 4.340 -0.006 0.000 0.223 281 L C 2.050 178.874 176.870 -0.076 0.000 1.140 281 L CA 0.848 55.669 54.840 -0.033 0.000 0.842 281 L CB -0.940 41.102 42.059 -0.028 0.000 0.953 281 L HN 0.614 nan 8.230 nan 0.000 0.452 282 G N 1.025 109.789 108.800 -0.060 0.000 2.225 282 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.267 282 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.267 282 G C 0.179 175.012 174.900 -0.112 0.000 1.024 282 G CA 0.288 45.347 45.100 -0.067 0.000 0.784 282 G HN 0.378 nan 8.290 nan 0.000 0.507 283 K N 0.349 120.640 120.400 -0.182 0.000 2.123 283 K HA 0.489 4.806 4.320 -0.006 0.000 0.259 283 K C -2.278 174.236 176.600 -0.143 0.000 0.960 283 K CA -1.933 54.179 56.287 -0.292 0.000 0.872 283 K CB 1.277 33.301 32.500 -0.793 0.000 1.079 283 K HN -0.023 nan 8.250 nan 0.000 0.440 284 P HA -0.004 nan 4.420 nan 0.000 0.268 284 P C -0.923 176.444 177.300 0.111 0.000 1.204 284 P CA -0.162 62.945 63.100 0.011 0.000 0.768 284 P CB 0.583 32.290 31.700 0.011 0.000 0.842 285 A N 3.082 125.968 122.820 0.110 0.000 2.520 285 A HA 0.114 4.430 4.320 -0.006 0.000 0.235 285 A C 0.970 178.636 177.584 0.136 0.000 1.065 285 A CA 0.099 52.222 52.037 0.144 0.000 0.764 285 A CB -0.225 18.823 19.000 0.081 0.000 1.002 285 A HN 0.732 nan 8.150 nan 0.000 0.502 286 N N -0.686 118.096 118.700 0.136 0.000 2.143 286 N HA 0.156 4.892 4.740 -0.006 0.000 0.222 286 N C -0.535 174.995 175.510 0.034 0.000 1.264 286 N CA 0.273 53.377 53.050 0.089 0.000 0.897 286 N CB 0.695 39.255 38.487 0.121 0.000 1.092 286 N HN 0.343 nan 8.380 nan 0.000 0.516 287 T N 0.186 114.762 114.554 0.037 0.000 2.993 287 T HA 0.338 4.684 4.350 -0.006 0.000 0.312 287 T C -1.115 173.591 174.700 0.010 0.000 1.115 287 T CA -0.752 61.357 62.100 0.015 0.000 1.027 287 T CB 2.302 71.220 68.868 0.083 0.000 1.116 287 T HN -0.046 nan 8.240 nan 0.000 0.464 288 K N 2.236 122.626 120.400 -0.017 0.000 2.284 288 K HA 0.516 4.833 4.320 -0.006 0.000 0.287 288 K C -0.576 176.007 176.600 -0.030 0.000 1.081 288 K CA -0.531 55.745 56.287 -0.017 0.000 0.910 288 K CB 0.912 33.401 32.500 -0.018 0.000 1.088 288 K HN 0.281 nan 8.250 nan 0.000 0.478 289 V N 2.667 122.581 119.914 -0.000 0.000 2.407 289 V HA 0.211 4.327 4.120 -0.006 0.000 0.278 289 V C 0.860 176.979 176.094 0.042 0.000 1.037 289 V CA -0.875 61.444 62.300 0.031 0.000 0.900 289 V CB 1.402 33.254 31.823 0.048 0.000 0.983 289 V HN 0.894 nan 8.190 nan 0.000 0.459 290 G N 4.233 113.062 108.800 0.049 0.000 2.365 290 G HA2 0.345 4.302 3.960 -0.006 0.000 0.249 290 G HA3 0.345 4.302 3.960 -0.006 0.000 0.249 290 G C 0.573 175.560 174.900 0.144 0.000 1.288 290 G CA -0.227 44.910 45.100 0.061 0.000 0.887 290 G HN 0.525 nan 8.290 nan 0.000 0.524 291 I N 1.173 121.816 120.570 0.120 0.000 3.132 291 I HA 0.155 4.322 4.170 -0.006 0.000 0.255 291 I C 1.446 177.631 176.117 0.113 0.000 1.118 291 I CA 1.070 62.465 61.300 0.157 0.000 1.463 291 I CB -0.702 37.355 38.000 0.096 0.000 1.356 291 I HN 0.551 nan 8.210 nan 0.000 0.463 292 T N -0.085 114.514 114.554 0.075 0.000 2.909 292 T HA 0.715 5.062 4.350 -0.006 0.000 0.299 292 T C -0.777 173.955 174.700 0.053 0.000 1.073 292 T CA -0.522 61.614 62.100 0.060 0.000 0.999 292 T CB 2.787 71.688 68.868 0.056 0.000 1.098 292 T HN 0.090 nan 8.240 nan 0.000 0.477 293 I N 1.319 121.922 120.570 0.055 0.000 2.509 293 I HA 0.433 4.600 4.170 -0.006 0.000 0.293 293 I C -1.028 175.170 176.117 0.135 0.000 1.020 293 I CA -0.753 60.601 61.300 0.090 0.000 1.088 293 I CB 1.773 39.794 38.000 0.035 0.000 1.267 293 I HN 0.762 nan 8.210 nan 0.000 0.430 294 D N 5.055 125.583 120.400 0.213 0.000 2.359 294 D HA 0.032 4.669 4.640 -0.006 0.000 0.250 294 D C 1.204 177.728 176.300 0.373 0.000 1.264 294 D CA 0.073 54.230 54.000 0.261 0.000 0.911 294 D CB 1.110 42.044 40.800 0.224 0.000 1.056 294 D HN 0.693 nan 8.370 nan 0.000 0.499 295 T N 0.519 115.223 114.554 0.251 0.000 2.951 295 T HA -0.132 4.215 4.350 -0.006 0.000 0.268 295 T C 1.196 176.081 174.700 0.309 0.000 1.073 295 T CA 0.598 62.836 62.100 0.231 0.000 1.134 295 T CB 0.118 69.147 68.868 0.269 0.000 0.884 295 T HN 0.196 nan 8.240 nan 0.000 0.479 296 D N 0.603 121.185 120.400 0.303 0.000 2.117 296 D HA -0.058 4.578 4.640 -0.006 0.000 0.197 296 D C 1.499 177.951 176.300 0.253 0.000 0.987 296 D CA 1.042 55.206 54.000 0.273 0.000 0.829 296 D CB -0.549 40.379 40.800 0.213 0.000 0.961 296 D HN 0.668 nan 8.370 nan 0.000 0.460 297 W N 1.047 122.416 121.300 0.115 0.000 2.355 297 W HA -0.225 4.431 4.660 -0.007 0.000 0.309 297 W C 2.057 178.623 176.519 0.080 0.000 1.206 297 W CA 1.003 58.399 57.345 0.086 0.000 1.284 297 W CB -0.811 28.693 29.460 0.073 0.000 1.145 297 W HN -0.073 nan 8.180 nan 0.000 0.502 298 F N -0.112 119.557 119.950 -0.469 0.000 2.075 298 F HA -0.113 4.411 4.527 -0.005 0.000 0.297 298 F C 1.896 177.325 175.800 -0.618 0.000 1.113 298 F CA 2.377 59.801 58.000 -0.961 0.000 1.218 298 F CB -1.190 37.373 39.000 -0.728 0.000 0.984 298 F HN -0.093 nan 8.300 nan 0.000 0.472 299 W N 0.431 121.582 121.300 -0.249 0.000 2.374 299 W HA -0.039 4.618 4.660 -0.006 0.000 0.288 299 W C 2.651 178.983 176.519 -0.311 0.000 1.218 299 W CA 0.827 58.002 57.345 -0.283 0.000 1.245 299 W CB -1.095 28.332 29.460 -0.056 0.000 1.126 299 W HN 0.171 nan 8.180 nan 0.000 0.545 300 G N 0.617 109.390 108.800 -0.044 0.000 2.446 300 G HA2 -0.304 3.653 3.960 -0.006 0.000 0.217 300 G HA3 -0.304 3.653 3.960 -0.006 0.000 0.217 300 G C 1.379 176.166 174.900 -0.188 0.000 1.168 300 G CA 1.182 46.231 45.100 -0.085 0.000 0.771 300 G HN 0.167 nan 8.290 nan 0.000 0.551 301 L N 0.710 121.692 121.223 -0.401 0.000 2.056 301 L HA 0.029 4.365 4.340 -0.006 0.000 0.207 301 L C 2.993 179.664 176.870 -0.332 0.000 1.078 301 L CA 1.214 55.812 54.840 -0.405 0.000 0.749 301 L CB -0.481 41.153 42.059 -0.707 0.000 0.901 301 L HN 0.102 nan 8.230 nan 0.000 0.433 302 V N -0.349 119.286 119.914 -0.465 0.000 2.261 302 V HA -0.318 3.799 4.120 -0.006 0.000 0.246 302 V C 2.559 178.570 176.094 -0.139 0.000 1.047 302 V CA 2.055 64.185 62.300 -0.282 0.000 1.015 302 V CB -0.695 30.993 31.823 -0.226 0.000 0.642 302 V HN 0.563 nan 8.190 nan 0.000 0.446 303 E N -0.070 120.048 120.200 -0.136 0.000 2.085 303 E HA -0.285 4.062 4.350 -0.006 0.000 0.194 303 E C 2.238 178.801 176.600 -0.061 0.000 0.994 303 E CA 1.708 58.041 56.400 -0.111 0.000 0.801 303 E CB -0.066 29.576 29.700 -0.096 0.000 0.743 303 E HN 0.697 nan 8.360 nan 0.000 0.453 304 E N -0.371 119.797 120.200 -0.053 0.000 2.038 304 E HA -0.216 4.130 4.350 -0.006 0.000 0.195 304 E C 2.246 178.851 176.600 0.008 0.000 1.000 304 E CA 1.554 57.942 56.400 -0.019 0.000 0.803 304 E CB -0.089 29.610 29.700 -0.001 0.000 0.750 304 E HN 0.395 nan 8.360 nan 0.000 0.448 305 C N 0.068 119.390 119.300 0.035 0.000 2.425 305 C HA -0.093 4.363 4.460 -0.006 0.000 0.277 305 C C 2.697 177.801 174.990 0.189 0.000 1.280 305 C CA 0.206 59.287 59.018 0.105 0.000 1.744 305 C CB -0.735 27.087 27.740 0.138 0.000 1.989 305 C HN 0.274 nan 8.230 nan 0.000 0.491 306 V N 0.803 120.792 119.914 0.124 0.000 2.295 306 V HA -0.225 3.891 4.120 -0.006 0.000 0.246 306 V C 2.630 178.813 176.094 0.148 0.000 1.049 306 V CA 1.875 64.259 62.300 0.140 0.000 1.024 306 V CB -0.608 31.210 31.823 -0.008 0.000 0.648 306 V HN 0.505 nan 8.190 nan 0.000 0.447 307 R N -0.007 120.529 120.500 0.060 0.000 2.120 307 R HA -0.103 4.233 4.340 -0.006 0.000 0.234 307 R C 2.380 178.696 176.300 0.027 0.000 1.123 307 R CA 1.231 57.351 56.100 0.033 0.000 0.975 307 R CB -0.764 29.535 30.300 -0.003 0.000 0.866 307 R HN 0.602 nan 8.270 nan 0.000 0.446 308 G N -0.367 108.433 108.800 -0.000 0.000 2.501 308 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.220 308 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.220 308 G C 0.736 175.513 174.900 -0.206 0.000 1.114 308 G CA 0.623 45.646 45.100 -0.127 0.000 0.757 308 G HN 0.365 nan 8.290 nan 0.000 0.559 309 Y N 0.068 120.370 120.300 0.003 0.000 2.466 309 Y HA 0.390 4.937 4.550 -0.006 0.000 0.272 309 Y C 1.532 177.436 175.900 0.007 0.000 1.169 309 Y CA -0.889 57.218 58.100 0.011 0.000 1.285 309 Y CB 0.070 38.545 38.460 0.025 0.000 1.078 309 Y HN 0.056 nan 8.280 nan 0.000 0.523 310 I N 0.000 120.634 120.570 0.106 0.000 2.984 310 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 310 I CA 0.000 61.338 61.300 0.063 0.000 1.566 310 I CB 0.000 38.022 38.000 0.037 0.000 1.214 310 I HN 0.000 nan 8.210 nan 0.000 0.494