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 2v40_1_A DATA FIRST_RESID 26 DATA SEQUENCE GGNRVTVVLG AQWGDEGKGK VVDLLAQDAD IVCRCQGGNN AGHTVVVDSV DATA SEQUENCE EYDFHLLPSG IINPNVTAFI GNGVVIHLPG LFEEAEKNVQ KGKGLEGWEK DATA SEQUENCE RLIISDRAHI VFDFHQAADG IQEQQXXXXX XXXXXXXKKG IGPVYSSKAA DATA SEQUENCE RSGLRMCDLV SDFDGFSERF KVLANQYKSI YPTLEIDIEG ELQKLKGYME DATA SEQUENCE KIKPMVRDGV YFLYEALHGP PKKILVEGAN AALLDIDFGT YPFVTSSNCT DATA SEQUENCE VGGVCTGLGM PPQNVGEVYG VVKAYTTRVG IGAFPTEQDN EIGELLQTRG DATA SEQUENCE REFGVTTGRK RRCGWLDLVL LKYAHMINGF TALALTKLDI LDMFTEIKVG DATA SEQUENCE VAYKLDGEII PHIPANQEVL NKVEVQYKTL PGWNTDISNA RAFKELPVNA DATA SEQUENCE QNYVRFIEDE LQIPVKWIGV GKSRESMIQL F 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 26 G C 0.000 174.913 174.900 0.022 0.000 0.946 26 G CA 0.000 45.127 45.100 0.045 0.000 0.502 27 G N 0.267 109.037 108.800 -0.049 0.000 2.631 27 G HA2 0.041 4.000 3.960 -0.002 0.000 0.504 27 G HA3 0.041 4.000 3.960 -0.002 0.000 0.504 27 G C -0.378 174.397 174.900 -0.208 0.000 1.306 27 G CA -0.352 44.623 45.100 -0.207 0.000 0.897 27 G HN 1.075 nan 8.290 nan 0.000 0.520 28 N N 0.414 118.953 118.700 -0.268 0.000 2.441 28 N HA 0.337 5.076 4.740 -0.002 0.000 0.251 28 N C 0.464 175.869 175.510 -0.175 0.000 1.242 28 N CA 0.441 53.374 53.050 -0.194 0.000 0.898 28 N CB 0.461 38.825 38.487 -0.205 0.000 1.100 28 N HN 0.564 nan 8.380 nan 0.000 0.443 29 R N 0.409 120.841 120.500 -0.114 0.000 2.437 29 R HA 0.344 4.682 4.340 -0.002 0.000 0.310 29 R C -0.307 175.949 176.300 -0.073 0.000 0.955 29 R CA -0.895 55.151 56.100 -0.091 0.000 0.851 29 R CB 1.570 31.829 30.300 -0.069 0.000 1.161 29 R HN 0.397 nan 8.270 nan 0.000 0.446 30 V N 0.150 120.025 119.914 -0.065 0.000 2.775 30 V HA 0.354 4.473 4.120 -0.002 0.000 0.299 30 V C 0.114 176.181 176.094 -0.046 0.000 1.062 30 V CA -0.196 62.078 62.300 -0.044 0.000 1.063 30 V CB 1.502 33.311 31.823 -0.023 0.000 0.994 30 V HN 0.624 nan 8.190 nan 0.000 0.483 31 T N 4.332 118.869 114.554 -0.028 0.000 2.799 31 T HA 0.606 4.955 4.350 -0.002 0.000 0.286 31 T C -0.233 174.450 174.700 -0.029 0.000 0.973 31 T CA -0.266 61.804 62.100 -0.050 0.000 1.035 31 T CB 1.251 70.136 68.868 0.028 0.000 0.932 31 T HN 0.748 nan 8.240 nan 0.000 0.469 32 V N 3.776 123.649 119.914 -0.069 0.000 2.495 32 V HA 0.486 4.605 4.120 -0.002 0.000 0.298 32 V C -0.215 175.906 176.094 0.045 0.000 1.031 32 V CA -0.842 61.455 62.300 -0.005 0.000 0.871 32 V CB 1.956 33.775 31.823 -0.006 0.000 0.988 32 V HN 0.664 nan 8.190 nan 0.000 0.432 33 V N 6.301 126.259 119.914 0.074 0.000 2.384 33 V HA 0.532 4.651 4.120 -0.002 0.000 0.287 33 V C -0.293 175.844 176.094 0.071 0.000 1.020 33 V CA -0.340 62.020 62.300 0.100 0.000 0.850 33 V CB 1.416 33.265 31.823 0.043 0.000 0.987 33 V HN 0.635 nan 8.190 nan 0.000 0.436 34 L N 3.771 125.060 121.223 0.110 0.000 2.381 34 L HA 0.716 5.054 4.340 -0.002 0.000 0.268 34 L C 0.735 177.650 176.870 0.075 0.000 0.997 34 L CA -0.685 54.225 54.840 0.117 0.000 0.818 34 L CB 2.087 44.283 42.059 0.229 0.000 1.310 34 L HN 0.721 nan 8.230 nan 0.000 0.416 35 G N 0.652 109.479 108.800 0.045 0.000 2.380 35 G HA2 0.401 4.360 3.960 -0.002 0.000 0.262 35 G HA3 0.401 4.360 3.960 -0.002 0.000 0.262 35 G C 0.594 175.517 174.900 0.039 0.000 1.243 35 G CA 0.213 45.319 45.100 0.009 0.000 0.865 35 G HN 0.844 nan 8.290 nan 0.000 0.513 36 A N 2.123 124.935 122.820 -0.014 0.000 2.195 36 A HA 0.253 4.572 4.320 -0.002 0.000 0.210 36 A C 1.472 179.034 177.584 -0.037 0.000 1.165 36 A CA 0.817 52.874 52.037 0.033 0.000 0.806 36 A CB 0.175 19.108 19.000 -0.112 0.000 0.847 36 A HN 0.680 nan 8.150 nan 0.000 0.482 37 Q N -2.242 117.504 119.800 -0.090 0.000 3.081 37 Q HA 0.259 4.598 4.340 -0.002 0.000 0.207 37 Q C -0.238 175.604 176.000 -0.263 0.000 1.170 37 Q CA -0.621 55.054 55.803 -0.215 0.000 0.327 37 Q CB 0.352 29.049 28.738 -0.069 0.000 5.799 37 Q HN 0.634 nan 8.270 nan 0.000 0.306 38 W N 1.345 122.626 121.300 -0.032 0.000 2.616 38 W HA 0.470 5.129 4.660 -0.002 0.000 0.419 38 W C 0.011 176.509 176.519 -0.035 0.000 0.835 38 W CA 0.543 57.865 57.345 -0.038 0.000 2.483 38 W CB 0.373 29.768 29.460 -0.108 0.000 1.289 38 W HN 0.775 nan 8.180 nan 0.000 0.755 39 G N 1.496 110.373 108.800 0.128 0.000 2.756 39 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.678 39 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.678 39 G C 0.064 174.991 174.900 0.045 0.000 1.349 39 G CA -0.364 44.781 45.100 0.075 0.000 0.847 39 G HN 0.228 nan 8.290 nan 0.000 0.548 40 D N -0.928 119.481 120.400 0.016 0.000 2.837 40 D HA -0.157 4.481 4.640 -0.002 0.000 0.230 40 D C 1.121 177.401 176.300 -0.034 0.000 1.152 40 D CA 1.670 55.667 54.000 -0.005 0.000 0.736 40 D CB -0.835 39.969 40.800 0.007 0.000 1.084 40 D HN 0.751 nan 8.370 nan 0.000 0.429 41 E N -0.155 120.019 120.200 -0.045 0.000 2.299 41 E HA 0.257 4.606 4.350 -0.002 0.000 0.193 41 E C 1.739 178.292 176.600 -0.079 0.000 0.998 41 E CA 0.944 57.300 56.400 -0.074 0.000 0.851 41 E CB 0.184 29.841 29.700 -0.071 0.000 0.795 41 E HN 0.490 nan 8.360 nan 0.000 0.492 42 G N 0.829 109.585 108.800 -0.072 0.000 2.151 42 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.156 42 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.156 42 G C 0.644 175.471 174.900 -0.121 0.000 1.017 42 G CA 0.202 45.255 45.100 -0.078 0.000 0.686 42 G HN 0.170 nan 8.290 nan 0.000 0.503 43 K N 0.053 120.371 120.400 -0.136 0.000 2.063 43 K HA -0.031 4.287 4.320 -0.002 0.000 0.208 43 K C 2.756 179.217 176.600 -0.232 0.000 1.048 43 K CA 1.400 57.585 56.287 -0.169 0.000 0.928 43 K CB -0.252 32.161 32.500 -0.144 0.000 0.713 43 K HN 0.437 nan 8.250 nan 0.000 0.442 44 G N 2.062 110.672 108.800 -0.317 0.000 2.442 44 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.219 44 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.219 44 G C 1.441 176.269 174.900 -0.121 0.000 1.141 44 G CA 1.013 45.844 45.100 -0.447 0.000 0.763 44 G HN 0.273 nan 8.290 nan 0.000 0.554 45 K N -0.057 120.290 120.400 -0.089 0.000 2.063 45 K HA -0.072 4.247 4.320 -0.002 0.000 0.208 45 K C 2.533 178.993 176.600 -0.235 0.000 1.048 45 K CA 1.501 57.724 56.287 -0.107 0.000 0.928 45 K CB -0.211 32.228 32.500 -0.102 0.000 0.713 45 K HN 0.215 nan 8.250 nan 0.000 0.442 46 V N 0.432 120.150 119.914 -0.326 0.000 2.323 46 V HA -0.193 3.926 4.120 -0.002 0.000 0.244 46 V C 2.307 178.164 176.094 -0.395 0.000 1.041 46 V CA 1.374 63.351 62.300 -0.538 0.000 1.025 46 V CB -0.131 31.343 31.823 -0.583 0.000 0.656 46 V HN 0.149 nan 8.190 nan 0.000 0.451 47 V N 0.981 120.743 119.914 -0.254 0.000 2.332 47 V HA -0.366 3.753 4.120 -0.002 0.000 0.248 47 V C 2.350 178.365 176.094 -0.131 0.000 1.055 47 V CA 2.583 64.781 62.300 -0.169 0.000 1.038 47 V CB -0.831 30.897 31.823 -0.158 0.000 0.651 47 V HN 0.751 nan 8.190 nan 0.000 0.450 48 D N -0.048 120.289 120.400 -0.104 0.000 2.133 48 D HA -0.231 4.408 4.640 -0.002 0.000 0.192 48 D C 1.999 178.251 176.300 -0.080 0.000 1.001 48 D CA 1.939 55.904 54.000 -0.058 0.000 0.844 48 D CB -0.179 40.608 40.800 -0.021 0.000 0.944 48 D HN 0.419 nan 8.370 nan 0.000 0.447 49 L N -0.352 120.786 121.223 -0.141 0.000 2.005 49 L HA -0.109 4.230 4.340 -0.002 0.000 0.207 49 L C 2.698 179.527 176.870 -0.069 0.000 1.072 49 L CA 0.736 55.504 54.840 -0.119 0.000 0.744 49 L CB -0.479 41.454 42.059 -0.211 0.000 0.895 49 L HN 0.203 nan 8.230 nan 0.000 0.433 50 L N -0.338 120.826 121.223 -0.099 0.000 2.141 50 L HA -0.122 4.217 4.340 -0.002 0.000 0.209 50 L C 2.763 179.631 176.870 -0.003 0.000 1.094 50 L CA 0.880 55.712 54.840 -0.013 0.000 0.763 50 L CB -0.623 41.439 42.059 0.004 0.000 0.908 50 L HN 0.223 nan 8.230 nan 0.000 0.437 51 A N -0.606 122.195 122.820 -0.032 0.000 2.067 51 A HA -0.197 4.121 4.320 -0.002 0.000 0.219 51 A C 2.174 179.748 177.584 -0.016 0.000 1.158 51 A CA 1.031 53.052 52.037 -0.028 0.000 0.661 51 A CB -0.330 18.638 19.000 -0.055 0.000 0.801 51 A HN 0.471 nan 8.150 nan 0.000 0.452 52 Q N -0.138 119.655 119.800 -0.011 0.000 2.181 52 Q HA -0.170 4.168 4.340 -0.002 0.000 0.205 52 Q C 0.547 176.552 176.000 0.007 0.000 0.980 52 Q CA 1.371 57.173 55.803 -0.002 0.000 0.862 52 Q CB -0.069 28.671 28.738 0.003 0.000 0.905 52 Q HN 0.904 nan 8.270 nan 0.000 0.429 53 D N -1.465 118.944 120.400 0.015 0.000 2.571 53 D HA 0.208 4.847 4.640 -0.002 0.000 0.239 53 D C -0.322 175.988 176.300 0.018 0.000 1.267 53 D CA -0.245 53.766 54.000 0.018 0.000 0.823 53 D CB -0.022 40.793 40.800 0.024 0.000 1.056 53 D HN 0.048 nan 8.370 nan 0.000 0.494 54 A N 0.265 123.094 122.820 0.015 0.000 2.351 54 A HA 0.318 4.637 4.320 -0.002 0.000 0.257 54 A C 0.749 178.339 177.584 0.011 0.000 1.087 54 A CA -0.308 51.738 52.037 0.014 0.000 0.798 54 A CB 0.724 19.733 19.000 0.014 0.000 1.033 54 A HN 0.053 nan 8.150 nan 0.000 0.488 55 D N 0.138 120.543 120.400 0.008 0.000 2.323 55 D HA 0.175 4.813 4.640 -0.002 0.000 0.218 55 D C 0.076 176.394 176.300 0.031 0.000 0.973 55 D CA 1.253 55.259 54.000 0.010 0.000 0.890 55 D CB 0.295 41.089 40.800 -0.009 0.000 1.011 55 D HN 0.508 nan 8.370 nan 0.000 0.499 56 I N 1.091 121.683 120.570 0.036 0.000 2.582 56 I HA 0.243 4.412 4.170 -0.002 0.000 0.292 56 I C -1.019 175.146 176.117 0.079 0.000 1.066 56 I CA -0.812 60.538 61.300 0.083 0.000 1.053 56 I CB 3.150 41.206 38.000 0.092 0.000 1.241 56 I HN -0.388 nan 8.210 nan 0.000 0.421 57 V N 4.604 124.575 119.914 0.095 0.000 2.483 57 V HA 0.440 4.559 4.120 -0.002 0.000 0.297 57 V C -0.516 175.639 176.094 0.102 0.000 1.027 57 V CA -0.517 61.822 62.300 0.065 0.000 0.855 57 V CB 1.680 33.504 31.823 0.001 0.000 0.995 57 V HN 0.833 nan 8.190 nan 0.000 0.424 58 C N 4.783 124.146 119.300 0.106 0.000 2.493 58 C HA 0.726 5.185 4.460 -0.002 0.000 0.326 58 C C 0.037 175.044 174.990 0.028 0.000 1.200 58 C CA -1.074 58.019 59.018 0.126 0.000 1.739 58 C CB 1.672 29.550 27.740 0.229 0.000 2.300 58 C HN 0.751 nan 8.230 nan 0.000 0.500 59 R N 0.837 121.316 120.500 -0.034 0.000 2.460 59 R HA 0.386 4.725 4.340 -0.002 0.000 0.303 59 R C 0.470 176.738 176.300 -0.054 0.000 0.968 59 R CA -0.204 55.869 56.100 -0.045 0.000 0.889 59 R CB 1.213 31.475 30.300 -0.063 0.000 1.123 59 R HN 1.099 nan 8.270 nan 0.000 0.455 60 C N -0.371 118.924 119.300 -0.009 0.000 2.964 60 C HA 0.368 4.827 4.460 -0.002 0.000 0.358 60 C C 0.291 175.295 174.990 0.024 0.000 1.289 60 C CA -0.197 58.827 59.018 0.010 0.000 1.856 60 C CB 0.563 28.326 27.740 0.039 0.000 2.488 60 C HN 0.488 nan 8.230 nan 0.000 0.604 61 Q N 0.348 120.168 119.800 0.033 0.000 2.565 61 Q HA 0.578 4.917 4.340 -0.002 0.000 0.294 61 Q C 0.025 176.079 176.000 0.089 0.000 1.005 61 Q CA 0.797 56.641 55.803 0.068 0.000 0.771 61 Q CB 1.628 30.386 28.738 0.032 0.000 1.486 61 Q HN 0.967 nan 8.270 nan 0.000 0.422 62 G N -0.599 108.311 108.800 0.183 0.000 2.728 62 G HA2 0.095 4.054 3.960 -0.002 0.000 0.294 62 G HA3 0.095 4.054 3.960 -0.002 0.000 0.294 62 G C -0.165 174.820 174.900 0.141 0.000 1.342 62 G CA -0.128 45.084 45.100 0.186 0.000 0.866 62 G HN 0.907 nan 8.290 nan 0.000 0.534 63 G N -1.230 107.630 108.800 0.100 0.000 3.302 63 G HA2 0.624 4.583 3.960 -0.002 0.000 0.170 63 G HA3 0.624 4.583 3.960 -0.002 0.000 0.170 63 G C 0.563 175.489 174.900 0.043 0.000 1.119 63 G CA 0.741 45.864 45.100 0.037 0.000 0.826 63 G HN 1.672 nan 8.290 nan 0.000 0.646 64 N N 0.565 119.287 118.700 0.036 0.000 2.321 64 N HA 0.015 4.754 4.740 -0.002 0.000 0.242 64 N C 0.746 176.307 175.510 0.085 0.000 1.141 64 N CA -0.109 52.985 53.050 0.073 0.000 0.864 64 N CB -0.294 38.226 38.487 0.055 0.000 1.100 64 N HN 0.485 nan 8.380 nan 0.000 0.510 65 N N -0.032 118.709 118.700 0.070 0.000 2.494 65 N HA -0.032 4.707 4.740 -0.002 0.000 0.182 65 N C -0.076 175.493 175.510 0.097 0.000 1.076 65 N CA 0.140 53.228 53.050 0.064 0.000 0.908 65 N CB 0.203 38.720 38.487 0.051 0.000 0.967 65 N HN 0.284 nan 8.380 nan 0.000 0.449 66 A N 0.189 123.084 122.820 0.124 0.000 2.343 66 A HA 0.724 5.043 4.320 -0.002 0.000 0.316 66 A C 0.086 177.773 177.584 0.171 0.000 1.104 66 A CA -0.495 51.619 52.037 0.128 0.000 0.768 66 A CB 1.418 20.465 19.000 0.079 0.000 1.213 66 A HN 0.211 nan 8.150 nan 0.000 0.456 67 G N 0.256 109.155 108.800 0.166 0.000 2.371 67 G HA2 0.553 4.511 3.960 -0.002 0.000 0.326 67 G HA3 0.553 4.511 3.960 -0.002 0.000 0.326 67 G C -0.975 173.926 174.900 0.003 0.000 1.127 67 G CA -0.326 44.751 45.100 -0.038 0.000 0.885 67 G HN 1.070 nan 8.290 nan 0.000 0.477 68 H N -0.106 118.865 119.070 -0.166 0.000 2.877 68 H HA 0.548 5.103 4.556 -0.002 0.000 0.347 68 H C -0.620 174.704 175.328 -0.007 0.000 1.042 68 H CA -0.427 55.594 56.048 -0.044 0.000 1.276 68 H CB 1.619 31.382 29.762 0.002 0.000 1.681 68 H HN 0.424 nan 8.280 nan 0.000 0.521 69 T N 5.267 119.550 114.554 -0.452 0.000 2.799 69 T HA 0.430 4.778 4.350 -0.002 0.000 0.286 69 T C -0.512 173.962 174.700 -0.376 0.000 0.973 69 T CA -0.610 61.296 62.100 -0.323 0.000 1.035 69 T CB 0.937 69.691 68.868 -0.190 0.000 0.932 69 T HN 0.339 nan 8.240 nan 0.000 0.469 70 V N 4.062 123.915 119.914 -0.102 0.000 2.448 70 V HA 0.410 4.528 4.120 -0.002 0.000 0.295 70 V C -0.132 176.029 176.094 0.112 0.000 1.025 70 V CA -0.807 61.513 62.300 0.034 0.000 0.859 70 V CB 1.908 33.871 31.823 0.232 0.000 0.988 70 V HN 0.702 nan 8.190 nan 0.000 0.431 71 V N 5.736 125.690 119.914 0.065 0.000 2.394 71 V HA 0.512 4.630 4.120 -0.002 0.000 0.282 71 V C -0.251 175.914 176.094 0.118 0.000 1.031 71 V CA -0.431 61.909 62.300 0.066 0.000 0.881 71 V CB 1.702 33.529 31.823 0.006 0.000 0.982 71 V HN 0.612 nan 8.190 nan 0.000 0.451 72 V N 3.852 123.877 119.914 0.185 0.000 2.443 72 V HA 0.442 4.561 4.120 -0.002 0.000 0.293 72 V C -0.262 175.913 176.094 0.134 0.000 1.021 72 V CA -0.715 61.692 62.300 0.178 0.000 0.848 72 V CB 1.476 33.444 31.823 0.242 0.000 0.998 72 V HN 0.947 nan 8.190 nan 0.000 0.424 73 D N 3.627 124.074 120.400 0.078 0.000 2.689 73 D HA -0.200 4.439 4.640 -0.002 0.000 0.237 73 D C 1.097 177.411 176.300 0.024 0.000 1.148 73 D CA 1.345 55.375 54.000 0.051 0.000 0.656 73 D CB -1.119 39.717 40.800 0.061 0.000 1.050 73 D HN 0.928 nan 8.370 nan 0.000 0.426 74 S N -4.015 111.690 115.700 0.009 0.000 2.206 74 S HA -0.255 4.214 4.470 -0.002 0.000 0.241 74 S C 0.651 175.210 174.600 -0.069 0.000 1.163 74 S CA 1.113 59.300 58.200 -0.022 0.000 1.532 74 S CB -0.642 62.545 63.200 -0.021 0.000 1.946 74 S HN 0.379 nan 8.310 nan 0.000 0.590 75 V N 3.077 122.935 119.914 -0.093 0.000 2.555 75 V HA 0.217 4.336 4.120 -0.002 0.000 0.286 75 V C 0.583 176.452 176.094 -0.375 0.000 1.044 75 V CA 0.251 62.385 62.300 -0.277 0.000 1.026 75 V CB 1.027 32.624 31.823 -0.376 0.000 0.981 75 V HN 0.324 nan 8.190 nan 0.000 0.480 76 E N 4.533 124.491 120.200 -0.404 0.000 2.081 76 E HA 0.379 4.728 4.350 -0.002 0.000 0.281 76 E C -1.443 174.891 176.600 -0.443 0.000 0.986 76 E CA -0.319 55.900 56.400 -0.302 0.000 0.796 76 E CB 0.855 30.441 29.700 -0.189 0.000 1.085 76 E HN 0.623 nan 8.360 nan 0.000 0.398 77 Y N 1.354 121.551 120.300 -0.170 0.000 2.361 77 Y HA 0.267 4.816 4.550 -0.002 0.000 0.332 77 Y C 0.260 175.848 175.900 -0.520 0.000 1.101 77 Y CA -0.744 57.154 58.100 -0.337 0.000 1.137 77 Y CB 1.157 39.434 38.460 -0.306 0.000 1.207 77 Y HN 0.358 nan 8.280 nan 0.000 0.463 78 D N 2.435 122.516 120.400 -0.531 0.000 2.375 78 D HA 0.387 5.025 4.640 -0.002 0.000 0.247 78 D C -1.259 174.527 176.300 -0.858 0.000 1.061 78 D CA -0.316 53.358 54.000 -0.543 0.000 0.834 78 D CB 1.447 42.089 40.800 -0.264 0.000 1.247 78 D HN 0.206 nan 8.370 nan 0.000 0.489 79 F N 0.977 120.743 119.950 -0.307 0.000 2.532 79 F HA 0.388 4.913 4.527 -0.002 0.000 0.321 79 F C 1.365 176.881 175.800 -0.474 0.000 1.089 79 F CA -0.600 57.245 58.000 -0.258 0.000 0.926 79 F CB 1.865 40.811 39.000 -0.089 0.000 1.168 79 F HN 0.351 nan 8.300 nan 0.000 0.459 80 H N 1.297 120.458 119.070 0.152 0.000 1.920 80 H HA 0.148 4.703 4.556 -0.002 0.000 0.186 80 H C 1.326 176.688 175.328 0.056 0.000 0.924 80 H CA 0.327 56.423 56.048 0.079 0.000 1.039 80 H CB 0.329 30.107 29.762 0.027 0.000 1.126 80 H HN 0.539 nan 8.280 nan 0.000 0.379 81 L N 1.462 122.786 121.223 0.169 0.000 2.168 81 L HA 0.227 4.566 4.340 -0.002 0.000 0.203 81 L C 0.513 177.403 176.870 0.033 0.000 1.078 81 L CA 0.809 55.687 54.840 0.063 0.000 0.780 81 L CB -0.114 41.950 42.059 0.008 0.000 0.939 81 L HN -0.010 nan 8.230 nan 0.000 0.451 82 L N 2.103 123.363 121.223 0.061 0.000 2.453 82 L HA 0.168 4.507 4.340 -0.002 0.000 0.272 82 L C -1.910 174.931 176.870 -0.048 0.000 1.182 82 L CA -1.813 53.040 54.840 0.022 0.000 0.858 82 L CB -0.264 41.852 42.059 0.096 0.000 1.120 82 L HN 0.046 nan 8.230 nan 0.000 0.474 83 P HA 0.034 nan 4.420 nan 0.000 0.267 83 P C 0.323 177.372 177.300 -0.417 0.000 1.209 83 P CA 0.118 63.112 63.100 -0.177 0.000 0.763 83 P CB 0.839 32.470 31.700 -0.115 0.000 0.816 84 S N 3.023 118.459 115.700 -0.439 0.000 2.419 84 S HA -0.130 4.339 4.470 -0.002 0.000 0.235 84 S C 2.162 176.407 174.600 -0.591 0.000 1.019 84 S CA 1.697 59.461 58.200 -0.727 0.000 0.982 84 S CB -0.857 62.261 63.200 -0.136 0.000 0.789 84 S HN 0.746 nan 8.310 nan 0.000 0.490 85 G N 1.106 109.711 108.800 -0.326 0.000 2.498 85 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.219 85 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.219 85 G C 1.215 175.996 174.900 -0.198 0.000 1.119 85 G CA 0.263 45.241 45.100 -0.203 0.000 0.766 85 G HN 0.545 nan 8.290 nan 0.000 0.552 86 I N 0.111 120.515 120.570 -0.277 0.000 2.657 86 I HA -0.138 4.031 4.170 -0.002 0.000 0.261 86 I C 2.321 178.360 176.117 -0.130 0.000 1.212 86 I CA 0.438 61.638 61.300 -0.166 0.000 1.453 86 I CB 0.017 37.938 38.000 -0.132 0.000 1.092 86 I HN 0.149 nan 8.210 nan 0.000 0.452 87 I N 1.152 121.602 120.570 -0.200 0.000 2.454 87 I HA -0.230 3.938 4.170 -0.002 0.000 0.254 87 I C 1.151 177.226 176.117 -0.069 0.000 1.156 87 I CA 0.886 62.123 61.300 -0.105 0.000 1.433 87 I CB -0.736 37.230 38.000 -0.057 0.000 1.082 87 I HN 0.272 nan 8.210 nan 0.000 0.432 88 N N 1.622 120.287 118.700 -0.059 0.000 2.420 88 N HA 0.058 4.796 4.740 -0.002 0.000 0.262 88 N C -1.750 173.752 175.510 -0.015 0.000 1.144 88 N CA -1.908 51.125 53.050 -0.029 0.000 0.952 88 N CB 1.026 39.498 38.487 -0.025 0.000 1.081 88 N HN 0.079 nan 8.380 nan 0.000 0.480 89 P HA -0.060 nan 4.420 nan 0.000 0.225 89 P C 0.035 177.343 177.300 0.014 0.000 1.148 89 P CA 0.907 64.012 63.100 0.009 0.000 0.779 89 P CB 0.441 32.148 31.700 0.011 0.000 0.780 90 N N -0.537 118.169 118.700 0.011 0.000 2.398 90 N HA 0.051 4.790 4.740 -0.002 0.000 0.188 90 N C 0.118 175.639 175.510 0.018 0.000 1.122 90 N CA 0.125 53.183 53.050 0.014 0.000 0.866 90 N CB 0.174 38.668 38.487 0.011 0.000 0.970 90 N HN 0.073 nan 8.380 nan 0.000 0.462 91 V N 1.110 121.035 119.914 0.018 0.000 2.427 91 V HA 0.227 4.345 4.120 -0.002 0.000 0.286 91 V C 0.264 176.384 176.094 0.044 0.000 1.034 91 V CA -0.431 61.884 62.300 0.024 0.000 0.893 91 V CB 1.734 33.559 31.823 0.004 0.000 0.982 91 V HN 0.001 nan 8.190 nan 0.000 0.452 92 T N 4.954 119.550 114.554 0.071 0.000 2.771 92 T HA 0.570 4.919 4.350 -0.002 0.000 0.291 92 T C 0.192 174.958 174.700 0.111 0.000 0.954 92 T CA -0.143 62.014 62.100 0.095 0.000 1.045 92 T CB 1.189 70.147 68.868 0.148 0.000 0.917 92 T HN 0.881 nan 8.240 nan 0.000 0.484 93 A N 3.369 126.244 122.820 0.092 0.000 2.309 93 A HA 0.721 5.040 4.320 -0.002 0.000 0.298 93 A C -0.845 176.834 177.584 0.158 0.000 1.165 93 A CA -0.508 51.584 52.037 0.093 0.000 0.821 93 A CB 0.172 19.195 19.000 0.037 0.000 1.102 93 A HN 0.736 nan 8.150 nan 0.000 0.500 94 F N 3.892 123.838 119.950 -0.006 0.000 2.507 94 F HA 0.568 5.094 4.527 -0.002 0.000 0.328 94 F C -1.080 174.718 175.800 -0.004 0.000 1.136 94 F CA -1.624 56.362 58.000 -0.023 0.000 0.930 94 F CB 1.316 40.369 39.000 0.088 0.000 1.166 94 F HN 0.343 nan 8.300 nan 0.000 0.436 95 I N 5.773 125.929 120.570 -0.689 0.000 2.307 95 I HA 0.339 4.508 4.170 -0.002 0.000 0.289 95 I C 0.899 176.441 176.117 -0.959 0.000 1.021 95 I CA -0.415 60.526 61.300 -0.598 0.000 1.224 95 I CB 0.470 38.291 38.000 -0.297 0.000 1.376 95 I HN 0.701 nan 8.210 nan 0.000 0.470 96 G N 5.417 113.787 108.800 -0.716 0.000 2.616 96 G HA2 0.070 4.028 3.960 -0.002 0.000 0.268 96 G HA3 0.070 4.028 3.960 -0.002 0.000 0.268 96 G C 1.025 175.820 174.900 -0.175 0.000 1.213 96 G CA -0.508 44.309 45.100 -0.470 0.000 0.926 96 G HN 0.742 nan 8.290 nan 0.000 0.523 97 N N -0.243 118.447 118.700 -0.016 0.000 2.364 97 N HA -0.094 4.644 4.740 -0.002 0.000 0.183 97 N C 1.827 177.385 175.510 0.080 0.000 1.022 97 N CA 1.196 54.281 53.050 0.059 0.000 0.883 97 N CB -0.172 38.385 38.487 0.116 0.000 0.965 97 N HN 0.503 nan 8.380 nan 0.000 0.438 98 G N 0.817 109.657 108.800 0.067 0.000 2.650 98 G HA2 0.107 4.066 3.960 -0.002 0.000 0.214 98 G HA3 0.107 4.066 3.960 -0.002 0.000 0.214 98 G C 0.595 175.576 174.900 0.133 0.000 1.136 98 G CA -0.108 45.056 45.100 0.108 0.000 0.789 98 G HN 0.164 nan 8.290 nan 0.000 0.536 99 V N 0.896 120.839 119.914 0.049 0.000 2.881 99 V HA 0.392 4.511 4.120 -0.002 0.000 0.303 99 V C 0.393 176.468 176.094 -0.032 0.000 1.070 99 V CA -0.709 61.604 62.300 0.021 0.000 1.074 99 V CB 1.546 33.340 31.823 -0.048 0.000 1.012 99 V HN 0.198 nan 8.190 nan 0.000 0.482 100 V N 2.786 122.646 119.914 -0.090 0.000 2.495 100 V HA 0.689 4.808 4.120 -0.002 0.000 0.298 100 V C -0.641 175.371 176.094 -0.136 0.000 1.031 100 V CA -0.592 61.591 62.300 -0.195 0.000 0.871 100 V CB 1.534 33.076 31.823 -0.469 0.000 0.988 100 V HN 0.645 nan 8.190 nan 0.000 0.432 101 I N 4.712 125.202 120.570 -0.134 0.000 2.411 101 I HA 0.389 4.558 4.170 -0.002 0.000 0.284 101 I C -0.242 175.810 176.117 -0.109 0.000 1.012 101 I CA -0.412 60.823 61.300 -0.109 0.000 1.119 101 I CB 1.341 39.274 38.000 -0.113 0.000 1.261 101 I HN 0.801 nan 8.210 nan 0.000 0.448 102 H N 7.010 125.978 119.070 -0.170 0.000 2.782 102 H HA 0.261 4.815 4.556 -0.002 0.000 0.285 102 H C 0.458 175.686 175.328 -0.168 0.000 1.093 102 H CA -0.280 55.668 56.048 -0.167 0.000 1.410 102 H CB 1.349 31.032 29.762 -0.131 0.000 1.439 102 H HN 0.684 nan 8.280 nan 0.000 0.469 103 L N 6.491 127.413 121.223 -0.501 0.000 2.027 103 L HA -0.083 4.255 4.340 -0.002 0.000 0.206 103 L C -0.677 175.764 176.870 -0.716 0.000 1.074 103 L CA 0.679 55.239 54.840 -0.467 0.000 0.745 103 L CB -1.272 40.600 42.059 -0.312 0.000 0.898 103 L HN 0.539 nan 8.230 nan 0.000 0.433 104 P HA -0.149 nan 4.420 nan 0.000 0.215 104 P C 1.603 178.765 177.300 -0.230 0.000 1.153 104 P CA 1.775 64.508 63.100 -0.612 0.000 0.853 104 P CB -0.207 31.326 31.700 -0.279 0.000 0.788 105 G N 0.015 108.725 108.800 -0.149 0.000 2.421 105 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.216 105 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.216 105 G C 1.472 176.326 174.900 -0.077 0.000 1.171 105 G CA 0.649 45.766 45.100 0.028 0.000 0.775 105 G HN 0.215 nan 8.290 nan 0.000 0.543 106 L N -0.334 120.792 121.223 -0.161 0.000 1.989 106 L HA 0.081 4.420 4.340 -0.002 0.000 0.211 106 L C 2.552 179.231 176.870 -0.319 0.000 1.071 106 L CA 1.704 56.391 54.840 -0.255 0.000 0.749 106 L CB -0.707 41.142 42.059 -0.349 0.000 0.890 106 L HN 0.194 nan 8.230 nan 0.000 0.431 107 F N 0.093 119.955 119.950 -0.146 0.000 2.186 107 F HA -0.136 4.390 4.527 -0.002 0.000 0.299 107 F C 2.607 178.385 175.800 -0.037 0.000 1.090 107 F CA 1.629 59.609 58.000 -0.033 0.000 1.307 107 F CB -0.523 38.531 39.000 0.090 0.000 1.019 107 F HN 0.279 nan 8.300 nan 0.000 0.489 108 E N 0.670 120.936 120.200 0.111 0.000 2.031 108 E HA -0.305 4.043 4.350 -0.002 0.000 0.193 108 E C 2.248 178.836 176.600 -0.020 0.000 0.994 108 E CA 1.561 57.996 56.400 0.058 0.000 0.800 108 E CB -0.255 29.470 29.700 0.041 0.000 0.752 108 E HN 0.570 nan 8.360 nan 0.000 0.447 109 E N 0.136 120.298 120.200 -0.064 0.000 2.070 109 E HA -0.253 4.096 4.350 -0.002 0.000 0.197 109 E C 1.904 178.387 176.600 -0.195 0.000 1.004 109 E CA 1.456 57.810 56.400 -0.076 0.000 0.805 109 E CB -0.231 29.466 29.700 -0.004 0.000 0.744 109 E HN 0.305 nan 8.360 nan 0.000 0.451 110 A N 0.734 123.343 122.820 -0.350 0.000 1.897 110 A HA -0.154 4.165 4.320 -0.002 0.000 0.215 110 A C 1.962 179.322 177.584 -0.373 0.000 1.181 110 A CA 1.458 53.096 52.037 -0.665 0.000 0.620 110 A CB -0.440 17.628 19.000 -1.554 0.000 0.821 110 A HN 0.367 nan 8.150 nan 0.000 0.443 111 E N -0.023 120.109 120.200 -0.113 0.000 2.106 111 E HA -0.163 4.186 4.350 -0.002 0.000 0.192 111 E C 1.995 178.606 176.600 0.019 0.000 0.984 111 E CA 1.273 57.703 56.400 0.050 0.000 0.806 111 E CB -0.106 29.683 29.700 0.147 0.000 0.750 111 E HN 0.558 nan 8.360 nan 0.000 0.458 112 K N 0.532 120.921 120.400 -0.018 0.000 2.097 112 K HA -0.097 4.222 4.320 -0.002 0.000 0.206 112 K C 1.866 178.449 176.600 -0.028 0.000 1.049 112 K CA 0.950 57.225 56.287 -0.020 0.000 0.933 112 K CB -0.036 32.446 32.500 -0.030 0.000 0.717 112 K HN 0.030 nan 8.250 nan 0.000 0.442 113 N N 0.692 119.358 118.700 -0.056 0.000 2.166 113 N HA -0.120 4.619 4.740 -0.002 0.000 0.186 113 N C 1.806 177.395 175.510 0.131 0.000 1.019 113 N CA 0.918 53.988 53.050 0.033 0.000 0.856 113 N CB -0.292 38.163 38.487 -0.052 0.000 0.993 113 N HN -0.057 nan 8.380 nan 0.000 0.426 114 V N 1.609 121.566 119.914 0.071 0.000 2.490 114 V HA -0.203 3.916 4.120 -0.002 0.000 0.250 114 V C 2.186 178.346 176.094 0.110 0.000 1.061 114 V CA 1.430 63.809 62.300 0.132 0.000 1.064 114 V CB -0.517 31.411 31.823 0.174 0.000 0.670 114 V HN 0.357 nan 8.190 nan 0.000 0.461 115 Q N -0.223 119.618 119.800 0.069 0.000 2.224 115 Q HA -0.204 4.135 4.340 -0.002 0.000 0.203 115 Q C 2.226 178.236 176.000 0.017 0.000 0.970 115 Q CA 1.265 57.093 55.803 0.042 0.000 0.865 115 Q CB -0.154 28.598 28.738 0.023 0.000 0.922 115 Q HN 0.619 nan 8.270 nan 0.000 0.445 116 K N -0.478 119.921 120.400 -0.001 0.000 2.167 116 K HA 0.055 4.374 4.320 -0.002 0.000 0.203 116 K C 0.803 177.363 176.600 -0.066 0.000 1.052 116 K CA 0.822 57.053 56.287 -0.094 0.000 0.956 116 K CB 0.453 32.798 32.500 -0.257 0.000 0.735 116 K HN 0.199 nan 8.250 nan 0.000 0.451 117 G N 0.324 109.179 108.800 0.092 0.000 2.340 117 G HA2 0.031 3.990 3.960 -0.002 0.000 0.299 117 G HA3 0.031 3.990 3.960 -0.002 0.000 0.299 117 G C -1.092 173.963 174.900 0.258 0.000 1.291 117 G CA -0.607 44.591 45.100 0.163 0.000 0.841 117 G HN 0.050 nan 8.290 nan 0.000 0.500 118 K N -0.654 119.878 120.400 0.220 0.000 2.444 118 K HA 0.271 4.590 4.320 -0.002 0.000 0.193 118 K C 1.813 178.481 176.600 0.113 0.000 1.024 118 K CA 0.901 57.279 56.287 0.152 0.000 1.077 118 K CB 0.537 33.101 32.500 0.107 0.000 0.833 118 K HN 0.628 nan 8.250 nan 0.000 0.517 119 G N 1.299 110.159 108.800 0.101 0.000 2.479 119 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.220 119 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.220 119 G C 1.180 175.956 174.900 -0.206 0.000 1.115 119 G CA 0.368 45.338 45.100 -0.215 0.000 0.757 119 G HN 0.229 nan 8.290 nan 0.000 0.560 120 L N 0.569 121.742 121.223 -0.084 0.000 2.818 120 L HA 0.253 4.592 4.340 -0.002 0.000 0.243 120 L C 0.610 177.616 176.870 0.226 0.000 1.185 120 L CA -0.178 54.698 54.840 0.060 0.000 0.988 120 L CB -0.177 41.894 42.059 0.020 0.000 1.292 120 L HN 0.218 nan 8.230 nan 0.000 0.519 121 E N 1.241 121.530 120.200 0.149 0.000 2.585 121 E HA 0.196 4.545 4.350 -0.002 0.000 0.252 121 E C 1.273 177.947 176.600 0.123 0.000 0.981 121 E CA 1.013 57.498 56.400 0.143 0.000 0.943 121 E CB 0.012 29.766 29.700 0.090 0.000 0.923 121 E HN 0.427 nan 8.360 nan 0.000 0.486 122 G N 5.245 114.100 108.800 0.092 0.000 2.160 122 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.244 122 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.244 122 G C 0.772 175.664 174.900 -0.014 0.000 1.022 122 G CA 0.422 45.516 45.100 -0.010 0.000 0.741 122 G HN 0.765 nan 8.290 nan 0.000 0.508 123 W N 0.252 121.564 121.300 0.020 0.000 2.342 123 W HA -0.059 4.600 4.660 -0.002 0.000 0.297 123 W C 1.195 177.720 176.519 0.010 0.000 1.213 123 W CA 1.454 58.807 57.345 0.014 0.000 1.251 123 W CB -0.710 28.763 29.460 0.022 0.000 1.136 123 W HN 0.394 nan 8.180 nan 0.000 0.526 124 E N 1.283 120.913 120.200 -0.951 0.000 2.267 124 E HA -0.160 4.189 4.350 -0.002 0.000 0.197 124 E C 1.894 178.300 176.600 -0.324 0.000 0.998 124 E CA 1.697 57.585 56.400 -0.852 0.000 0.830 124 E CB -0.345 28.820 29.700 -0.893 0.000 0.751 124 E HN 0.348 nan 8.360 nan 0.000 0.491 125 K N -0.010 120.266 120.400 -0.208 0.000 2.400 125 K HA 0.138 4.456 4.320 -0.002 0.000 0.194 125 K C 1.069 177.647 176.600 -0.036 0.000 1.033 125 K CA 0.334 56.563 56.287 -0.098 0.000 1.021 125 K CB 0.381 32.838 32.500 -0.071 0.000 0.808 125 K HN -0.032 nan 8.250 nan 0.000 0.505 126 R N 0.451 120.947 120.500 -0.005 0.000 2.600 126 R HA 0.186 4.525 4.340 -0.002 0.000 0.392 126 R C -0.864 175.474 176.300 0.064 0.000 1.032 126 R CA -0.222 55.901 56.100 0.040 0.000 1.139 126 R CB 0.604 30.942 30.300 0.063 0.000 1.400 126 R HN -0.064 nan 8.270 nan 0.000 0.566 127 L N 1.454 122.710 121.223 0.054 0.000 2.333 127 L HA 0.510 4.849 4.340 -0.002 0.000 0.280 127 L C -1.152 175.722 176.870 0.005 0.000 1.004 127 L CA -0.650 54.233 54.840 0.072 0.000 0.820 127 L CB 1.346 43.511 42.059 0.177 0.000 1.247 127 L HN -0.112 nan 8.230 nan 0.000 0.416 128 I N 6.492 127.057 120.570 -0.008 0.000 2.433 128 I HA 0.412 4.580 4.170 -0.002 0.000 0.292 128 I C -0.351 175.776 176.117 0.017 0.000 1.001 128 I CA -0.426 60.841 61.300 -0.055 0.000 1.119 128 I CB 1.766 39.564 38.000 -0.336 0.000 1.289 128 I HN 0.550 nan 8.210 nan 0.000 0.438 129 I N 3.939 124.504 120.570 -0.008 0.000 2.382 129 I HA 0.175 4.344 4.170 -0.002 0.000 0.286 129 I C 0.695 176.817 176.117 0.008 0.000 1.002 129 I CA -0.514 60.750 61.300 -0.059 0.000 1.135 129 I CB 1.833 39.804 38.000 -0.048 0.000 1.288 129 I HN 0.525 nan 8.210 nan 0.000 0.448 130 S N 3.929 119.600 115.700 -0.049 0.000 2.544 130 S HA -0.056 4.412 4.470 -0.002 0.000 0.290 130 S C 1.176 175.811 174.600 0.058 0.000 1.276 130 S CA -0.398 57.858 58.200 0.094 0.000 1.075 130 S CB 0.259 63.486 63.200 0.044 0.000 0.849 130 S HN 0.724 nan 8.310 nan 0.000 0.494 131 D N 4.556 125.013 120.400 0.094 0.000 2.378 131 D HA -0.084 4.555 4.640 -0.002 0.000 0.227 131 D C 1.249 177.583 176.300 0.056 0.000 1.012 131 D CA 0.698 54.737 54.000 0.065 0.000 0.905 131 D CB -0.094 40.749 40.800 0.071 0.000 0.895 131 D HN 0.598 nan 8.370 nan 0.000 0.532 132 R N -0.115 120.430 120.500 0.076 0.000 2.317 132 R HA 0.369 4.708 4.340 -0.002 0.000 0.208 132 R C 0.640 176.993 176.300 0.087 0.000 0.914 132 R CA 0.125 56.272 56.100 0.080 0.000 1.060 132 R CB 0.441 30.810 30.300 0.116 0.000 1.015 132 R HN 0.113 nan 8.270 nan 0.000 0.498 133 A N 1.342 124.192 122.820 0.050 0.000 2.462 133 A HA 0.054 4.373 4.320 -0.002 0.000 0.243 133 A C -0.371 177.228 177.584 0.025 0.000 1.076 133 A CA -0.015 52.054 52.037 0.052 0.000 0.773 133 A CB 0.094 19.081 19.000 -0.021 0.000 1.010 133 A HN 0.248 nan 8.150 nan 0.000 0.493 134 H N 0.856 119.888 119.070 -0.062 0.000 2.562 134 H HA 0.282 4.836 4.556 -0.002 0.000 0.352 134 H C -0.328 174.903 175.328 -0.163 0.000 1.125 134 H CA 0.249 56.245 56.048 -0.087 0.000 1.379 134 H CB 0.935 30.621 29.762 -0.127 0.000 1.464 134 H HN 0.513 nan 8.280 nan 0.000 0.563 135 I N 2.766 123.251 120.570 -0.143 0.000 2.331 135 I HA 0.053 4.222 4.170 -0.002 0.000 0.292 135 I C 0.048 175.839 176.117 -0.544 0.000 0.998 135 I CA -0.625 60.457 61.300 -0.364 0.000 1.267 135 I CB 1.411 39.122 38.000 -0.483 0.000 1.386 135 I HN 0.129 nan 8.210 nan 0.000 0.476 136 V N 7.031 126.708 119.914 -0.394 0.000 2.432 136 V HA 0.234 4.352 4.120 -0.002 0.000 0.271 136 V C -0.017 175.936 176.094 -0.235 0.000 1.046 136 V CA -0.206 61.945 62.300 -0.249 0.000 0.945 136 V CB 0.311 32.056 31.823 -0.129 0.000 0.992 136 V HN 0.339 nan 8.190 nan 0.000 0.471 137 F N 2.173 122.175 119.950 0.086 0.000 2.380 137 F HA 0.382 4.908 4.527 -0.001 0.000 0.321 137 F C 1.497 177.141 175.800 -0.261 0.000 1.103 137 F CA -0.857 56.985 58.000 -0.263 0.000 1.067 137 F CB 0.562 38.931 39.000 -1.051 0.000 1.265 137 F HN 0.448 nan 8.300 nan 0.000 0.517 138 D N 0.937 121.429 120.400 0.153 0.000 2.133 138 D HA -0.246 4.393 4.640 -0.002 0.000 0.195 138 D C 2.064 178.361 176.300 -0.006 0.000 0.997 138 D CA 1.899 55.974 54.000 0.125 0.000 0.840 138 D CB -0.526 40.420 40.800 0.243 0.000 0.947 138 D HN 0.561 nan 8.370 nan 0.000 0.452 139 F N -0.316 119.651 119.950 0.028 0.000 2.293 139 F HA -0.030 4.497 4.527 -0.001 0.000 0.300 139 F C 2.187 177.825 175.800 -0.270 0.000 1.086 139 F CA 0.975 58.888 58.000 -0.145 0.000 1.375 139 F CB -1.012 37.844 39.000 -0.240 0.000 1.045 139 F HN 0.066 nan 8.300 nan 0.000 0.516 140 H N 0.332 119.160 119.070 -0.403 0.000 2.353 140 H HA -0.103 4.452 4.556 -0.002 0.000 0.300 140 H C 2.195 177.424 175.328 -0.166 0.000 1.090 140 H CA 1.722 57.591 56.048 -0.298 0.000 1.327 140 H CB -0.144 29.436 29.762 -0.304 0.000 1.383 140 H HN 0.407 nan 8.280 nan 0.000 0.508 141 Q N 0.088 119.856 119.800 -0.053 0.000 2.124 141 Q HA -0.115 4.223 4.340 -0.002 0.000 0.202 141 Q C 2.617 178.583 176.000 -0.056 0.000 0.977 141 Q CA 1.018 56.765 55.803 -0.094 0.000 0.850 141 Q CB -0.036 28.584 28.738 -0.198 0.000 0.901 141 Q HN 0.486 nan 8.270 nan 0.000 0.429 142 A N 1.244 124.045 122.820 -0.031 0.000 1.898 142 A HA -0.054 4.265 4.320 -0.002 0.000 0.216 142 A C 2.337 179.883 177.584 -0.063 0.000 1.181 142 A CA 1.449 53.475 52.037 -0.019 0.000 0.620 142 A CB -0.703 18.316 19.000 0.031 0.000 0.819 142 A HN 0.377 nan 8.150 nan 0.000 0.442 143 A N -0.055 122.725 122.820 -0.065 0.000 1.933 143 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 143 A C 1.871 179.359 177.584 -0.159 0.000 1.175 143 A CA 2.139 54.056 52.037 -0.199 0.000 0.628 143 A CB -0.657 18.381 19.000 0.062 0.000 0.814 143 A HN 0.501 nan 8.150 nan 0.000 0.444 144 D N -0.298 120.076 120.400 -0.043 0.000 2.116 144 D HA -0.106 4.533 4.640 -0.002 0.000 0.193 144 D C 2.057 178.333 176.300 -0.040 0.000 0.998 144 D CA 1.832 55.820 54.000 -0.020 0.000 0.836 144 D CB -0.662 40.132 40.800 -0.011 0.000 0.951 144 D HN 0.302 nan 8.370 nan 0.000 0.449 145 G N 0.479 109.249 108.800 -0.051 0.000 2.446 145 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.217 145 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.217 145 G C 1.993 176.863 174.900 -0.051 0.000 1.168 145 G CA 0.881 45.956 45.100 -0.041 0.000 0.771 145 G HN 0.393 nan 8.290 nan 0.000 0.551 146 I N 0.242 120.750 120.570 -0.104 0.000 2.226 146 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 146 I C 3.054 179.126 176.117 -0.075 0.000 1.100 146 I CA 1.285 62.515 61.300 -0.117 0.000 1.374 146 I CB -0.271 37.578 38.000 -0.252 0.000 1.057 146 I HN 0.236 nan 8.210 nan 0.000 0.413 147 Q N 0.203 119.943 119.800 -0.100 0.000 2.124 147 Q HA -0.212 4.126 4.340 -0.002 0.000 0.202 147 Q C 2.172 178.185 176.000 0.023 0.000 0.977 147 Q CA 1.214 57.019 55.803 0.003 0.000 0.850 147 Q CB -0.051 28.705 28.738 0.029 0.000 0.901 147 Q HN 0.403 nan 8.270 nan 0.000 0.429 148 E N 0.749 120.954 120.200 0.007 0.000 2.106 148 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 148 E C 1.944 178.557 176.600 0.021 0.000 0.984 148 E CA 1.043 57.454 56.400 0.018 0.000 0.806 148 E CB 0.008 29.715 29.700 0.013 0.000 0.750 148 E HN 0.451 nan 8.360 nan 0.000 0.458 149 Q N 0.505 120.314 119.800 0.014 0.000 2.050 149 Q HA -0.141 4.198 4.340 -0.002 0.000 0.202 149 Q C 0.959 176.978 176.000 0.033 0.000 0.980 149 Q CA 1.174 56.990 55.803 0.021 0.000 0.840 149 Q CB 0.010 28.758 28.738 0.016 0.000 0.898 149 Q HN 0.349 nan 8.270 nan 0.000 0.424 164 K N -0.102 120.259 120.400 -0.066 0.000 2.404 164 K HA 0.108 4.427 4.320 -0.002 0.000 0.194 164 K C 1.027 177.554 176.600 -0.121 0.000 1.023 164 K CA 0.838 57.062 56.287 -0.106 0.000 1.094 164 K CB 0.841 33.302 32.500 -0.065 0.000 0.841 164 K HN 0.610 nan 8.250 nan 0.000 0.523 165 G N 2.006 110.758 108.800 -0.080 0.000 2.147 165 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.244 165 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.244 165 G C 0.834 175.681 174.900 -0.089 0.000 1.005 165 G CA 0.173 45.231 45.100 -0.070 0.000 0.713 165 G HN 0.181 nan 8.290 nan 0.000 0.515 166 I N 1.106 121.657 120.570 -0.033 0.000 2.163 166 I HA -0.045 4.124 4.170 -0.002 0.000 0.240 166 I C 3.011 179.188 176.117 0.101 0.000 1.081 166 I CA 2.080 63.398 61.300 0.031 0.000 1.353 166 I CB -1.742 36.322 38.000 0.106 0.000 1.054 166 I HN 0.259 nan 8.210 nan 0.000 0.407 167 G N 2.085 110.942 108.800 0.094 0.000 2.514 167 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 167 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 167 G C -0.390 174.578 174.900 0.113 0.000 1.198 167 G CA 0.882 46.051 45.100 0.115 0.000 0.780 167 G HN 0.291 nan 8.290 nan 0.000 0.565 168 P HA -0.091 nan 4.420 nan 0.000 0.216 168 P C 2.154 179.400 177.300 -0.090 0.000 1.153 168 P CA 1.039 64.249 63.100 0.184 0.000 0.858 168 P CB -0.159 31.709 31.700 0.282 0.000 0.789 169 V N -1.849 117.784 119.914 -0.470 0.000 2.427 169 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 169 V C 1.909 177.787 176.094 -0.360 0.000 1.051 169 V CA 1.784 63.645 62.300 -0.732 0.000 1.048 169 V CB -1.125 30.252 31.823 -0.743 0.000 0.666 169 V HN 0.005 nan 8.190 nan 0.000 0.456 170 Y N 0.664 120.882 120.300 -0.136 0.000 2.373 170 Y HA -0.081 4.468 4.550 -0.002 0.000 0.293 170 Y C 2.837 178.713 175.900 -0.041 0.000 1.129 170 Y CA 1.534 59.576 58.100 -0.097 0.000 1.226 170 Y CB -0.563 37.855 38.460 -0.069 0.000 1.000 170 Y HN 0.271 nan 8.280 nan 0.000 0.549 171 S N -0.877 114.911 115.700 0.148 0.000 2.368 171 S HA -0.166 4.303 4.470 -0.002 0.000 0.224 171 S C 2.206 176.898 174.600 0.154 0.000 1.029 171 S CA 1.434 59.722 58.200 0.147 0.000 0.988 171 S CB -0.378 62.928 63.200 0.176 0.000 0.838 171 S HN 0.390 nan 8.310 nan 0.000 0.462 172 S N 1.323 117.139 115.700 0.194 0.000 2.402 172 S HA -0.062 4.407 4.470 -0.002 0.000 0.229 172 S C 1.808 176.516 174.600 0.180 0.000 1.021 172 S CA 1.019 59.377 58.200 0.262 0.000 0.974 172 S CB -0.159 63.314 63.200 0.455 0.000 0.800 172 S HN 0.527 nan 8.310 nan 0.000 0.484 173 K N 1.791 122.221 120.400 0.050 0.000 2.001 173 K HA -0.032 4.287 4.320 -0.002 0.000 0.208 173 K C 2.265 178.870 176.600 0.008 0.000 1.048 173 K CA 1.224 57.441 56.287 -0.117 0.000 0.932 173 K CB -0.431 31.780 32.500 -0.482 0.000 0.715 173 K HN 0.260 nan 8.250 nan 0.000 0.437 174 A N 0.981 123.823 122.820 0.036 0.000 1.940 174 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 174 A C 2.260 179.882 177.584 0.064 0.000 1.176 174 A CA 1.889 53.955 52.037 0.049 0.000 0.631 174 A CB -0.780 18.250 19.000 0.049 0.000 0.814 174 A HN 0.519 nan 8.150 nan 0.000 0.446 175 A N -1.483 121.388 122.820 0.085 0.000 2.168 175 A HA 0.171 4.490 4.320 -0.002 0.000 0.215 175 A C 1.274 178.914 177.584 0.094 0.000 1.152 175 A CA 0.926 53.013 52.037 0.083 0.000 0.716 175 A CB -0.339 18.716 19.000 0.092 0.000 0.794 175 A HN 0.569 nan 8.150 nan 0.000 0.465 176 R N -1.483 119.090 120.500 0.122 0.000 3.878 176 R HA -0.175 4.164 4.340 -0.002 0.000 0.330 176 R C 1.100 177.490 176.300 0.150 0.000 1.186 176 R CA 0.861 57.047 56.100 0.143 0.000 0.885 176 R CB -2.719 27.644 30.300 0.104 0.000 1.377 176 R HN 0.731 nan 8.270 nan 0.000 0.523 177 S N -1.507 114.296 115.700 0.172 0.000 2.517 177 S HA 0.163 4.632 4.470 -0.002 0.000 0.214 177 S C 1.248 175.992 174.600 0.241 0.000 0.991 177 S CA 0.033 58.335 58.200 0.170 0.000 0.906 177 S CB 0.745 64.038 63.200 0.156 0.000 0.789 177 S HN 0.494 nan 8.310 nan 0.000 0.513 178 G N 1.401 110.395 108.800 0.323 0.000 2.636 178 G HA2 0.510 4.469 3.960 -0.002 0.000 0.246 178 G HA3 0.510 4.469 3.960 -0.002 0.000 0.246 178 G C -0.884 174.191 174.900 0.291 0.000 1.216 178 G CA -0.373 44.980 45.100 0.422 0.000 0.854 178 G HN 0.285 nan 8.290 nan 0.000 0.572 179 L N 0.039 121.452 121.223 0.317 0.000 2.342 179 L HA 0.590 4.929 4.340 -0.002 0.000 0.271 179 L C 0.653 177.543 176.870 0.032 0.000 1.008 179 L CA -0.497 54.483 54.840 0.234 0.000 0.818 179 L CB 2.113 44.455 42.059 0.472 0.000 1.296 179 L HN 0.577 nan 8.230 nan 0.000 0.427 180 R N 1.745 122.238 120.500 -0.013 0.000 2.873 180 R HA 0.486 4.825 4.340 -0.002 0.000 0.264 180 R C 0.576 176.898 176.300 0.037 0.000 1.026 180 R CA -1.041 54.986 56.100 -0.121 0.000 1.002 180 R CB 1.043 31.213 30.300 -0.217 0.000 1.174 180 R HN 0.441 nan 8.270 nan 0.000 0.488 181 M N 0.730 120.331 119.600 0.001 0.000 2.106 181 M HA -0.185 4.293 4.480 -0.002 0.000 0.259 181 M C 2.378 178.698 176.300 0.033 0.000 1.068 181 M CA 1.773 57.083 55.300 0.017 0.000 1.100 181 M CB -1.280 31.322 32.600 0.004 0.000 1.351 181 M HN 0.843 nan 8.290 nan 0.000 0.404 182 C N -0.238 119.088 119.300 0.043 0.000 2.410 182 C HA -0.128 4.331 4.460 -0.002 0.000 0.281 182 C C 2.009 177.045 174.990 0.077 0.000 1.318 182 C CA 0.667 59.718 59.018 0.055 0.000 1.776 182 C CB -1.359 26.415 27.740 0.057 0.000 1.942 182 C HN 0.454 nan 8.230 nan 0.000 0.508 183 D N 1.082 121.552 120.400 0.118 0.000 2.120 183 D HA -0.052 4.587 4.640 -0.002 0.000 0.202 183 D C 2.064 178.467 176.300 0.170 0.000 0.972 183 D CA 1.007 55.132 54.000 0.209 0.000 0.837 183 D CB -0.563 40.438 40.800 0.335 0.000 0.989 183 D HN 0.494 nan 8.370 nan 0.000 0.469 184 L N 1.347 122.565 121.223 -0.008 0.000 2.042 184 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 184 L C 2.147 178.947 176.870 -0.117 0.000 1.076 184 L CA 1.376 55.953 54.840 -0.437 0.000 0.749 184 L CB -0.301 41.531 42.059 -0.378 0.000 0.893 184 L HN 0.039 nan 8.230 nan 0.000 0.432 185 V N -3.434 116.468 119.914 -0.019 0.000 3.623 185 V HA 0.188 4.307 4.120 -0.002 0.000 0.271 185 V C 1.383 177.505 176.094 0.046 0.000 1.248 185 V CA 0.649 62.958 62.300 0.016 0.000 1.156 185 V CB -0.993 30.840 31.823 0.016 0.000 0.870 185 V HN 0.554 nan 8.190 nan 0.000 0.453 186 S N -0.283 115.459 115.700 0.070 0.000 3.997 186 S HA 0.225 4.694 4.470 -0.002 0.000 0.204 186 S C 0.340 175.009 174.600 0.114 0.000 1.001 186 S CA 0.075 58.324 58.200 0.080 0.000 1.662 186 S CB -0.335 62.911 63.200 0.077 0.000 0.765 186 S HN 0.400 nan 8.310 nan 0.000 0.681 187 D N 0.663 121.133 120.400 0.118 0.000 2.342 187 D HA 0.128 4.767 4.640 -0.002 0.000 0.260 187 D C 0.034 176.452 176.300 0.197 0.000 1.278 187 D CA -0.186 53.897 54.000 0.138 0.000 0.910 187 D CB 0.208 41.069 40.800 0.102 0.000 1.079 187 D HN 0.396 nan 8.370 nan 0.000 0.496 188 F N 3.462 123.457 119.950 0.075 0.000 2.293 188 F HA -0.148 4.378 4.527 -0.002 0.000 0.300 188 F C 1.658 177.556 175.800 0.163 0.000 1.086 188 F CA 0.912 58.979 58.000 0.112 0.000 1.375 188 F CB 0.374 39.394 39.000 0.034 0.000 1.045 188 F HN 0.345 nan 8.300 nan 0.000 0.516 189 D N -0.127 120.379 120.400 0.177 0.000 2.084 189 D HA -0.147 4.492 4.640 -0.002 0.000 0.194 189 D C 2.524 178.841 176.300 0.029 0.000 0.990 189 D CA 1.545 55.599 54.000 0.090 0.000 0.826 189 D CB -1.149 39.705 40.800 0.090 0.000 0.971 189 D HN 0.388 nan 8.370 nan 0.000 0.453 190 G N 0.374 109.206 108.800 0.054 0.000 2.459 190 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.217 190 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.217 190 G C 1.548 176.458 174.900 0.016 0.000 1.183 190 G CA 0.645 45.770 45.100 0.040 0.000 0.776 190 G HN 0.262 nan 8.290 nan 0.000 0.552 191 F N 2.226 122.099 119.950 -0.129 0.000 2.091 191 F HA -0.168 4.358 4.527 -0.001 0.000 0.299 191 F C 2.946 178.605 175.800 -0.234 0.000 1.103 191 F CA 2.117 60.004 58.000 -0.189 0.000 1.228 191 F CB -0.360 38.445 39.000 -0.325 0.000 0.984 191 F HN 0.165 nan 8.300 nan 0.000 0.477 192 S N -0.157 115.366 115.700 -0.294 0.000 2.370 192 S HA -0.286 4.183 4.470 -0.002 0.000 0.226 192 S C 1.943 176.461 174.600 -0.136 0.000 1.033 192 S CA 1.467 59.508 58.200 -0.267 0.000 1.011 192 S CB -0.580 62.516 63.200 -0.173 0.000 0.852 192 S HN 0.634 nan 8.310 nan 0.000 0.457 193 E N 1.252 121.392 120.200 -0.101 0.000 2.038 193 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 193 E C 2.181 178.720 176.600 -0.103 0.000 1.000 193 E CA 1.118 57.476 56.400 -0.070 0.000 0.803 193 E CB -0.051 29.624 29.700 -0.041 0.000 0.750 193 E HN 0.411 nan 8.360 nan 0.000 0.448 194 R N -0.609 119.807 120.500 -0.139 0.000 2.115 194 R HA -0.091 4.248 4.340 -0.002 0.000 0.230 194 R C 2.362 178.532 176.300 -0.216 0.000 1.111 194 R CA 1.147 57.159 56.100 -0.147 0.000 0.976 194 R CB -0.436 29.797 30.300 -0.113 0.000 0.870 194 R HN 0.270 nan 8.270 nan 0.000 0.445 195 F N 2.352 121.991 119.950 -0.518 0.000 2.134 195 F HA -0.172 4.354 4.527 -0.001 0.000 0.299 195 F C 1.894 177.470 175.800 -0.374 0.000 1.097 195 F CA 1.552 59.196 58.000 -0.593 0.000 1.264 195 F CB 0.064 38.564 39.000 -0.833 0.000 1.001 195 F HN -0.219 nan 8.300 nan 0.000 0.479 196 K N -0.086 120.204 120.400 -0.184 0.000 2.057 196 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 196 K C 2.011 178.445 176.600 -0.276 0.000 1.049 196 K CA 1.547 57.707 56.287 -0.212 0.000 0.931 196 K CB -0.548 31.917 32.500 -0.058 0.000 0.714 196 K HN 0.176 nan 8.250 nan 0.000 0.440 197 V N 1.615 121.402 119.914 -0.212 0.000 2.252 197 V HA -0.268 3.851 4.120 -0.002 0.000 0.249 197 V C 2.189 178.144 176.094 -0.232 0.000 1.056 197 V CA 1.701 63.893 62.300 -0.180 0.000 1.022 197 V CB -0.415 31.339 31.823 -0.115 0.000 0.641 197 V HN 0.270 nan 8.190 nan 0.000 0.445 198 L N 0.577 121.635 121.223 -0.277 0.000 2.017 198 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 198 L C 2.455 178.986 176.870 -0.565 0.000 1.073 198 L CA 2.356 57.049 54.840 -0.245 0.000 0.745 198 L CB -1.020 40.986 42.059 -0.088 0.000 0.894 198 L HN 0.230 nan 8.230 nan 0.000 0.432 199 A N -0.451 121.754 122.820 -1.026 0.000 1.908 199 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 199 A C 2.120 179.303 177.584 -0.669 0.000 1.181 199 A CA 1.952 53.153 52.037 -1.393 0.000 0.627 199 A CB -0.802 17.460 19.000 -1.230 0.000 0.818 199 A HN 0.618 nan 8.150 nan 0.000 0.445 200 N N -0.327 118.117 118.700 -0.426 0.000 2.188 200 N HA -0.149 4.589 4.740 -0.002 0.000 0.184 200 N C 1.922 177.311 175.510 -0.202 0.000 1.018 200 N CA 1.420 54.320 53.050 -0.249 0.000 0.858 200 N CB -0.406 37.971 38.487 -0.184 0.000 0.989 200 N HN 0.666 nan 8.380 nan 0.000 0.426 201 Q N -0.158 119.516 119.800 -0.209 0.000 2.045 201 Q HA -0.177 4.162 4.340 -0.002 0.000 0.206 201 Q C 1.784 177.652 176.000 -0.221 0.000 0.991 201 Q CA 1.650 57.336 55.803 -0.196 0.000 0.851 201 Q CB -0.295 28.335 28.738 -0.181 0.000 0.911 201 Q HN 0.462 nan 8.270 nan 0.000 0.418 202 Y N 0.638 120.794 120.300 -0.241 0.000 2.181 202 Y HA -0.267 4.282 4.550 -0.002 0.000 0.288 202 Y C 2.470 178.345 175.900 -0.042 0.000 1.146 202 Y CA 1.660 59.705 58.100 -0.091 0.000 1.164 202 Y CB -0.078 38.305 38.460 -0.127 0.000 0.982 202 Y HN 0.050 nan 8.280 nan 0.000 0.515 203 K N 0.201 120.598 120.400 -0.005 0.000 2.057 203 K HA -0.194 4.125 4.320 -0.002 0.000 0.207 203 K C 2.274 178.854 176.600 -0.032 0.000 1.049 203 K CA 1.706 57.989 56.287 -0.007 0.000 0.931 203 K CB -0.280 32.179 32.500 -0.068 0.000 0.714 203 K HN 0.315 nan 8.250 nan 0.000 0.440 204 S N -0.185 115.460 115.700 -0.092 0.000 2.453 204 S HA -0.033 4.436 4.470 -0.002 0.000 0.231 204 S C 1.839 176.344 174.600 -0.159 0.000 1.005 204 S CA 0.700 58.834 58.200 -0.109 0.000 0.949 204 S CB -0.263 62.867 63.200 -0.116 0.000 0.774 204 S HN 0.371 nan 8.310 nan 0.000 0.510 205 I N -0.950 119.470 120.570 -0.249 0.000 2.852 205 I HA 0.141 4.309 4.170 -0.002 0.000 0.264 205 I C -0.106 175.664 176.117 -0.578 0.000 1.179 205 I CA 0.436 61.454 61.300 -0.471 0.000 1.480 205 I CB 0.157 37.741 38.000 -0.693 0.000 1.111 205 I HN 0.227 nan 8.210 nan 0.000 0.441 206 Y N 0.484 120.778 120.300 -0.010 0.000 2.863 206 Y HA 0.318 4.867 4.550 -0.002 0.000 0.348 206 Y C -1.916 173.994 175.900 0.018 0.000 1.028 206 Y CA -2.738 55.376 58.100 0.025 0.000 1.213 206 Y CB 0.013 38.519 38.460 0.077 0.000 1.120 206 Y HN -0.068 nan 8.280 nan 0.000 0.598 207 P HA -0.170 nan 4.420 nan 0.000 0.218 207 P C 1.626 178.972 177.300 0.077 0.000 1.148 207 P CA 1.958 65.094 63.100 0.061 0.000 0.822 207 P CB 0.180 31.898 31.700 0.030 0.000 0.784 208 T N -3.602 111.012 114.554 0.099 0.000 3.085 208 T HA -0.016 4.333 4.350 -0.002 0.000 0.263 208 T C 0.717 175.467 174.700 0.083 0.000 1.127 208 T CA -0.091 62.058 62.100 0.081 0.000 1.103 208 T CB -1.004 67.909 68.868 0.075 0.000 0.921 208 T HN -0.061 nan 8.240 nan 0.000 0.510 209 L N 2.693 123.986 121.223 0.118 0.000 2.500 209 L HA 0.194 4.533 4.340 -0.002 0.000 0.272 209 L C 0.023 176.943 176.870 0.083 0.000 1.149 209 L CA 0.089 54.992 54.840 0.106 0.000 0.897 209 L CB 0.199 42.359 42.059 0.168 0.000 1.178 209 L HN 0.185 nan 8.230 nan 0.000 0.473 210 E N 6.856 127.097 120.200 0.069 0.000 2.129 210 E HA 0.193 4.542 4.350 -0.002 0.000 0.283 210 E C -0.585 176.065 176.600 0.083 0.000 1.080 210 E CA -0.026 56.414 56.400 0.066 0.000 0.867 210 E CB 1.403 31.137 29.700 0.057 0.000 1.056 210 E HN 0.541 nan 8.360 nan 0.000 0.404 211 I N 2.853 123.470 120.570 0.078 0.000 2.468 211 I HA 0.142 4.311 4.170 -0.002 0.000 0.285 211 I C -1.098 175.077 176.117 0.096 0.000 1.039 211 I CA -0.699 60.660 61.300 0.098 0.000 1.074 211 I CB 1.276 39.309 38.000 0.055 0.000 1.228 211 I HN 0.229 nan 8.210 nan 0.000 0.436 212 D N 7.810 128.293 120.400 0.138 0.000 2.524 212 D HA 0.281 4.920 4.640 -0.002 0.000 0.222 212 D C 1.092 177.507 176.300 0.193 0.000 1.142 212 D CA -0.176 53.905 54.000 0.136 0.000 0.973 212 D CB 0.530 41.406 40.800 0.125 0.000 1.025 212 D HN 0.554 nan 8.370 nan 0.000 0.519 213 I N 1.553 122.227 120.570 0.173 0.000 2.142 213 I HA -0.214 3.955 4.170 -0.002 0.000 0.240 213 I C 2.045 178.323 176.117 0.268 0.000 1.078 213 I CA 0.784 62.246 61.300 0.270 0.000 1.343 213 I CB 0.019 38.102 38.000 0.139 0.000 1.046 213 I HN 0.321 nan 8.210 nan 0.000 0.405 214 E N 0.979 121.272 120.200 0.156 0.000 2.110 214 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 214 E C 2.239 178.898 176.600 0.098 0.000 0.988 214 E CA 1.430 57.898 56.400 0.113 0.000 0.804 214 E CB -0.526 29.221 29.700 0.079 0.000 0.745 214 E HN 0.578 nan 8.360 nan 0.000 0.458 215 G N 1.130 109.993 108.800 0.105 0.000 2.402 215 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.216 215 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.216 215 G C 1.536 176.500 174.900 0.106 0.000 1.162 215 G CA 0.833 45.987 45.100 0.090 0.000 0.777 215 G HN 0.352 nan 8.290 nan 0.000 0.539 216 E N -0.320 119.978 120.200 0.163 0.000 2.051 216 E HA -0.124 4.225 4.350 -0.002 0.000 0.192 216 E C 2.350 178.993 176.600 0.072 0.000 0.991 216 E CA 0.769 57.283 56.400 0.189 0.000 0.799 216 E CB -0.243 29.671 29.700 0.357 0.000 0.748 216 E HN 0.246 nan 8.360 nan 0.000 0.449 217 L N 1.043 122.243 121.223 -0.039 0.000 2.131 217 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 217 L C 2.362 179.286 176.870 0.090 0.000 1.092 217 L CA 1.777 56.556 54.840 -0.102 0.000 0.759 217 L CB -0.564 41.418 42.059 -0.128 0.000 0.903 217 L HN 0.207 nan 8.230 nan 0.000 0.435 218 Q N -0.500 119.332 119.800 0.054 0.000 2.123 218 Q HA -0.163 4.176 4.340 -0.002 0.000 0.199 218 Q C 2.178 178.145 176.000 -0.056 0.000 0.966 218 Q CA 1.617 57.425 55.803 0.008 0.000 0.845 218 Q CB 0.008 28.748 28.738 0.003 0.000 0.907 218 Q HN 0.407 nan 8.270 nan 0.000 0.439 219 K N -0.442 119.936 120.400 -0.036 0.000 2.097 219 K HA -0.046 4.273 4.320 -0.002 0.000 0.205 219 K C 1.944 178.468 176.600 -0.127 0.000 1.050 219 K CA 1.050 57.255 56.287 -0.136 0.000 0.938 219 K CB -0.090 32.397 32.500 -0.022 0.000 0.718 219 K HN 0.202 nan 8.250 nan 0.000 0.442 220 L N 1.108 122.388 121.223 0.096 0.000 2.083 220 L HA -0.216 4.123 4.340 -0.002 0.000 0.209 220 L C 2.182 179.059 176.870 0.012 0.000 1.083 220 L CA 1.342 56.295 54.840 0.188 0.000 0.752 220 L CB -0.342 41.880 42.059 0.271 0.000 0.899 220 L HN 0.142 nan 8.230 nan 0.000 0.433 221 K N -0.035 120.283 120.400 -0.136 0.000 2.044 221 K HA -0.168 4.151 4.320 -0.002 0.000 0.210 221 K C 2.127 178.537 176.600 -0.316 0.000 1.049 221 K CA 1.498 57.533 56.287 -0.421 0.000 0.927 221 K CB -0.546 31.698 32.500 -0.427 0.000 0.713 221 K HN 0.427 nan 8.250 nan 0.000 0.443 222 G N 0.153 108.770 108.800 -0.304 0.000 2.402 222 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.216 222 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.216 222 G C 1.153 175.831 174.900 -0.369 0.000 1.162 222 G CA 0.650 45.533 45.100 -0.361 0.000 0.777 222 G HN 0.183 nan 8.290 nan 0.000 0.539 223 Y N -0.077 120.092 120.300 -0.219 0.000 2.242 223 Y HA -0.003 4.546 4.550 -0.002 0.000 0.291 223 Y C 2.847 178.671 175.900 -0.127 0.000 1.137 223 Y CA 0.823 58.775 58.100 -0.247 0.000 1.181 223 Y CB -0.470 37.934 38.460 -0.094 0.000 0.989 223 Y HN 0.106 nan 8.280 nan 0.000 0.527 224 M N 0.496 120.116 119.600 0.033 0.000 2.106 224 M HA -0.232 4.247 4.480 -0.002 0.000 0.259 224 M C 1.543 177.818 176.300 -0.040 0.000 1.068 224 M CA 1.937 57.225 55.300 -0.019 0.000 1.100 224 M CB -0.442 32.092 32.600 -0.109 0.000 1.351 224 M HN 0.254 nan 8.290 nan 0.000 0.404 225 E N 0.477 120.614 120.200 -0.104 0.000 2.150 225 E HA -0.160 4.188 4.350 -0.002 0.000 0.193 225 E C 1.918 178.487 176.600 -0.051 0.000 0.985 225 E CA 1.104 57.447 56.400 -0.094 0.000 0.814 225 E CB -0.288 29.332 29.700 -0.134 0.000 0.752 225 E HN 0.661 nan 8.360 nan 0.000 0.466 226 K N 0.577 120.946 120.400 -0.053 0.000 2.116 226 K HA -0.043 4.275 4.320 -0.002 0.000 0.203 226 K C 2.314 179.040 176.600 0.209 0.000 1.052 226 K CA 1.071 57.376 56.287 0.029 0.000 0.952 226 K CB -0.232 32.196 32.500 -0.120 0.000 0.729 226 K HN 0.159 nan 8.250 nan 0.000 0.446 227 I N -0.666 120.070 120.570 0.277 0.000 2.876 227 I HA 0.003 4.172 4.170 -0.002 0.000 0.264 227 I C 2.053 178.233 176.117 0.105 0.000 1.204 227 I CA 0.914 62.374 61.300 0.267 0.000 1.485 227 I CB -0.203 37.966 38.000 0.281 0.000 1.103 227 I HN -0.133 nan 8.210 nan 0.000 0.446 228 K N 1.516 121.951 120.400 0.059 0.000 2.034 228 K HA -0.153 4.166 4.320 -0.002 0.000 0.214 228 K C -0.393 176.216 176.600 0.016 0.000 1.051 228 K CA 2.421 58.723 56.287 0.024 0.000 0.931 228 K CB -1.205 31.296 32.500 0.001 0.000 0.715 228 K HN 0.351 nan 8.250 nan 0.000 0.446 229 P HA -0.114 nan 4.420 nan 0.000 0.222 229 P C 0.812 178.105 177.300 -0.012 0.000 1.147 229 P CA 1.323 64.418 63.100 -0.009 0.000 0.790 229 P CB 0.096 31.778 31.700 -0.029 0.000 0.780 230 M N -1.954 117.644 119.600 -0.004 0.000 2.509 230 M HA 0.048 4.527 4.480 -0.002 0.000 0.250 230 M C 0.071 176.370 176.300 -0.002 0.000 1.132 230 M CA 0.370 55.663 55.300 -0.012 0.000 1.080 230 M CB 0.323 32.922 32.600 -0.003 0.000 1.408 230 M HN -0.320 nan 8.290 nan 0.000 0.484 231 V N 3.035 122.958 119.914 0.015 0.000 2.406 231 V HA 0.349 4.468 4.120 -0.002 0.000 0.272 231 V C 0.093 176.210 176.094 0.039 0.000 1.043 231 V CA -0.383 61.933 62.300 0.027 0.000 0.915 231 V CB 0.680 32.522 31.823 0.030 0.000 0.988 231 V HN 0.453 nan 8.190 nan 0.000 0.466 232 R N 2.446 122.982 120.500 0.060 0.000 2.810 232 R HA 0.494 4.832 4.340 -0.002 0.000 0.266 232 R C -0.977 175.410 176.300 0.144 0.000 1.061 232 R CA -1.013 55.141 56.100 0.090 0.000 0.943 232 R CB 1.184 31.535 30.300 0.084 0.000 1.237 232 R HN 0.456 nan 8.270 nan 0.000 0.459 233 D N 0.064 120.566 120.400 0.171 0.000 2.363 233 D HA 0.052 4.691 4.640 -0.002 0.000 0.263 233 D C 0.597 177.081 176.300 0.308 0.000 1.258 233 D CA 0.552 54.680 54.000 0.214 0.000 0.907 233 D CB 1.362 42.278 40.800 0.193 0.000 1.107 233 D HN 0.700 nan 8.370 nan 0.000 0.495 234 G N 2.872 111.873 108.800 0.336 0.000 2.464 234 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.217 234 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.217 234 G C 1.655 176.794 174.900 0.400 0.000 1.138 234 G CA 0.141 45.542 45.100 0.502 0.000 0.793 234 G HN 0.489 nan 8.290 nan 0.000 0.539 235 V N -0.056 120.044 119.914 0.310 0.000 2.307 235 V HA -0.185 3.934 4.120 -0.002 0.000 0.245 235 V C 2.234 178.472 176.094 0.240 0.000 1.045 235 V CA 1.736 64.183 62.300 0.246 0.000 1.024 235 V CB -0.707 31.229 31.823 0.189 0.000 0.651 235 V HN 0.501 nan 8.190 nan 0.000 0.449 236 Y N 0.128 120.516 120.300 0.147 0.000 2.163 236 Y HA -0.290 4.258 4.550 -0.002 0.000 0.288 236 Y C 2.309 178.292 175.900 0.140 0.000 1.136 236 Y CA 2.016 60.197 58.100 0.135 0.000 1.147 236 Y CB -0.370 38.153 38.460 0.105 0.000 0.987 236 Y HN 0.248 nan 8.280 nan 0.000 0.509 237 F N 0.190 120.113 119.950 -0.045 0.000 2.065 237 F HA -0.310 4.216 4.527 -0.002 0.000 0.298 237 F C 2.060 177.669 175.800 -0.319 0.000 1.112 237 F CA 1.988 59.855 58.000 -0.222 0.000 1.212 237 F CB -0.689 38.177 39.000 -0.222 0.000 0.975 237 F HN 0.196 nan 8.300 nan 0.000 0.476 238 L N -0.308 120.698 121.223 -0.362 0.000 2.056 238 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 238 L C 2.196 178.888 176.870 -0.297 0.000 1.078 238 L CA 1.846 56.428 54.840 -0.430 0.000 0.749 238 L CB -1.467 40.516 42.059 -0.126 0.000 0.901 238 L HN 0.392 nan 8.230 nan 0.000 0.433 239 Y N 0.452 120.618 120.300 -0.224 0.000 2.128 239 Y HA -0.264 4.284 4.550 -0.002 0.000 0.284 239 Y C 2.449 178.247 175.900 -0.171 0.000 1.154 239 Y CA 2.160 60.199 58.100 -0.101 0.000 1.149 239 Y CB -0.028 38.415 38.460 -0.028 0.000 0.976 239 Y HN 0.279 nan 8.280 nan 0.000 0.505 240 E N 0.091 120.093 120.200 -0.330 0.000 2.110 240 E HA -0.192 4.156 4.350 -0.002 0.000 0.193 240 E C 2.391 178.736 176.600 -0.425 0.000 0.988 240 E CA 1.113 57.272 56.400 -0.401 0.000 0.804 240 E CB -0.633 28.744 29.700 -0.538 0.000 0.745 240 E HN 0.584 nan 8.360 nan 0.000 0.458 241 A N 0.967 123.453 122.820 -0.557 0.000 1.930 241 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 241 A C 2.347 179.676 177.584 -0.425 0.000 1.175 241 A CA 0.825 52.554 52.037 -0.513 0.000 0.627 241 A CB -0.554 18.036 19.000 -0.683 0.000 0.815 241 A HN 0.164 nan 8.150 nan 0.000 0.443 242 L N -1.462 119.465 121.223 -0.492 0.000 2.141 242 L HA -0.100 4.239 4.340 -0.002 0.000 0.209 242 L C 1.866 178.277 176.870 -0.766 0.000 1.094 242 L CA 0.915 55.388 54.840 -0.612 0.000 0.763 242 L CB -0.389 41.237 42.059 -0.721 0.000 0.908 242 L HN 0.474 nan 8.230 nan 0.000 0.437 243 H N -1.202 117.617 119.070 -0.419 0.000 2.652 243 H HA 0.265 4.819 4.556 -0.002 0.000 0.274 243 H C 1.063 176.244 175.328 -0.244 0.000 1.021 243 H CA 0.430 56.260 56.048 -0.364 0.000 1.187 243 H CB 0.432 29.868 29.762 -0.544 0.000 1.505 243 H HN 0.241 nan 8.280 nan 0.000 0.530 244 G N 1.836 110.531 108.800 -0.176 0.000 2.630 244 G HA2 0.239 4.198 3.960 -0.002 0.000 0.223 244 G HA3 0.239 4.198 3.960 -0.002 0.000 0.223 244 G C -1.854 172.979 174.900 -0.111 0.000 1.434 244 G CA -0.806 44.218 45.100 -0.126 0.000 1.057 244 G HN 0.018 nan 8.290 nan 0.000 0.570 245 P HA 0.248 nan 4.420 nan 0.000 0.271 245 P C -2.642 174.604 177.300 -0.090 0.000 1.233 245 P CA -1.071 61.983 63.100 -0.075 0.000 0.789 245 P CB -0.328 31.337 31.700 -0.058 0.000 0.951 246 P HA 0.083 nan 4.420 nan 0.000 0.261 246 P C -0.319 176.937 177.300 -0.072 0.000 1.173 246 P CA 0.966 64.023 63.100 -0.072 0.000 0.760 246 P CB 0.223 31.894 31.700 -0.049 0.000 0.783 247 K N 2.441 122.791 120.400 -0.083 0.000 2.546 247 K HA 0.313 4.632 4.320 -0.002 0.000 0.264 247 K C -0.792 175.770 176.600 -0.063 0.000 0.937 247 K CA -0.881 55.362 56.287 -0.073 0.000 0.833 247 K CB 2.310 34.750 32.500 -0.099 0.000 1.378 247 K HN 0.205 nan 8.250 nan 0.000 0.432 248 K N 2.744 123.122 120.400 -0.036 0.000 2.264 248 K HA 0.418 4.736 4.320 -0.002 0.000 0.277 248 K C -0.603 175.989 176.600 -0.014 0.000 1.067 248 K CA -0.175 56.102 56.287 -0.016 0.000 0.900 248 K CB 0.576 33.080 32.500 0.006 0.000 1.124 248 K HN 0.355 nan 8.250 nan 0.000 0.469 249 I N 4.551 125.110 120.570 -0.019 0.000 2.389 249 I HA 0.271 4.440 4.170 -0.002 0.000 0.288 249 I C -0.972 175.153 176.117 0.014 0.000 0.999 249 I CA -1.129 60.166 61.300 -0.008 0.000 1.129 249 I CB 1.299 39.275 38.000 -0.040 0.000 1.288 249 I HN 0.324 nan 8.210 nan 0.000 0.444 250 L N 8.144 129.387 121.223 0.033 0.000 2.346 250 L HA 0.658 4.996 4.340 -0.002 0.000 0.276 250 L C -0.914 175.982 176.870 0.043 0.000 1.006 250 L CA -0.461 54.401 54.840 0.036 0.000 0.817 250 L CB 1.914 43.992 42.059 0.031 0.000 1.272 250 L HN 0.306 nan 8.230 nan 0.000 0.421 251 V N 4.225 124.161 119.914 0.037 0.000 2.409 251 V HA 0.423 4.542 4.120 -0.002 0.000 0.291 251 V C -0.428 175.678 176.094 0.020 0.000 1.020 251 V CA -0.670 61.654 62.300 0.039 0.000 0.848 251 V CB 1.440 33.289 31.823 0.044 0.000 0.990 251 V HN 0.741 nan 8.190 nan 0.000 0.430 252 E N 3.654 123.856 120.200 0.002 0.000 2.046 252 E HA 0.431 4.780 4.350 -0.002 0.000 0.279 252 E C 0.584 177.176 176.600 -0.013 0.000 0.989 252 E CA -0.318 56.069 56.400 -0.023 0.000 0.798 252 E CB 1.506 31.172 29.700 -0.057 0.000 1.086 252 E HN 0.840 nan 8.360 nan 0.000 0.399 253 G N 2.322 111.121 108.800 -0.002 0.000 2.441 253 G HA2 0.349 4.308 3.960 -0.002 0.000 0.243 253 G HA3 0.349 4.308 3.960 -0.002 0.000 0.243 253 G C -0.214 174.683 174.900 -0.004 0.000 1.281 253 G CA -0.296 44.809 45.100 0.008 0.000 0.854 253 G HN 0.528 nan 8.290 nan 0.000 0.560 254 A N 2.044 124.868 122.820 0.008 0.000 2.281 254 A HA 0.765 5.083 4.320 -0.002 0.000 0.329 254 A C 0.671 178.270 177.584 0.024 0.000 1.122 254 A CA 0.043 52.087 52.037 0.011 0.000 0.850 254 A CB 0.446 19.460 19.000 0.024 0.000 1.207 254 A HN 1.098 nan 8.150 nan 0.000 0.495 255 N N -1.383 117.335 118.700 0.030 0.000 1.243 255 N HA -0.028 4.711 4.740 -0.002 0.000 0.121 255 N C -0.231 175.306 175.510 0.044 0.000 0.850 255 N CA 1.505 54.584 53.050 0.048 0.000 0.883 255 N CB -0.830 37.691 38.487 0.057 0.000 1.027 255 N HN 1.978 nan 8.380 nan 0.000 0.616 256 A N -1.485 121.368 122.820 0.055 0.000 2.586 256 A HA 0.803 5.122 4.320 -0.002 0.000 0.290 256 A C 0.490 178.096 177.584 0.037 0.000 1.086 256 A CA 0.155 52.216 52.037 0.041 0.000 0.665 256 A CB 0.349 19.367 19.000 0.029 0.000 1.279 256 A HN 1.152 nan 8.150 nan 0.000 0.423 257 A N -0.258 122.577 122.820 0.024 0.000 1.917 257 A HA -0.033 4.286 4.320 -0.002 0.000 0.219 257 A C 1.499 179.090 177.584 0.012 0.000 1.182 257 A CA 2.064 54.116 52.037 0.024 0.000 0.633 257 A CB -0.818 18.197 19.000 0.025 0.000 0.819 257 A HN 0.938 nan 8.150 nan 0.000 0.448 258 L N -0.916 120.225 121.223 -0.137 0.000 2.599 258 L HA 0.138 4.477 4.340 -0.002 0.000 0.230 258 L C 1.225 178.135 176.870 0.066 0.000 1.141 258 L CA 0.039 54.745 54.840 -0.223 0.000 0.877 258 L CB -0.173 41.242 42.059 -1.074 0.000 1.009 258 L HN 0.319 nan 8.230 nan 0.000 0.447 259 L N -1.320 119.978 121.223 0.125 0.000 2.693 259 L HA 0.156 4.495 4.340 -0.002 0.000 0.235 259 L C 0.784 177.735 176.870 0.135 0.000 1.127 259 L CA -0.133 54.825 54.840 0.197 0.000 0.914 259 L CB 0.115 42.284 42.059 0.184 0.000 1.193 259 L HN 0.169 nan 8.230 nan 0.000 0.502 260 D N 1.057 121.533 120.400 0.126 0.000 2.455 260 D HA -0.078 4.561 4.640 -0.002 0.000 0.241 260 D C 1.224 177.561 176.300 0.061 0.000 1.138 260 D CA -0.015 54.041 54.000 0.093 0.000 0.877 260 D CB 1.567 42.467 40.800 0.166 0.000 1.187 260 D HN -0.012 nan 8.370 nan 0.000 0.451 261 I N 4.082 124.646 120.570 -0.009 0.000 2.194 261 I HA -0.280 3.889 4.170 -0.002 0.000 0.246 261 I C 1.556 177.629 176.117 -0.073 0.000 1.093 261 I CA 1.688 62.985 61.300 -0.005 0.000 1.355 261 I CB -0.112 37.842 38.000 -0.076 0.000 1.046 261 I HN 0.464 nan 8.210 nan 0.000 0.413 262 D N -0.704 119.523 120.400 -0.289 0.000 2.149 262 D HA -0.083 4.556 4.640 -0.002 0.000 0.206 262 D C 1.848 177.819 176.300 -0.549 0.000 0.967 262 D CA 1.396 55.029 54.000 -0.612 0.000 0.848 262 D CB -0.049 40.038 40.800 -1.188 0.000 0.998 262 D HN 0.368 nan 8.370 nan 0.000 0.474 263 F N 1.079 121.075 119.950 0.076 0.000 2.714 263 F HA 0.253 4.779 4.527 -0.002 0.000 0.294 263 F C 1.756 177.706 175.800 0.251 0.000 1.120 263 F CA -0.372 57.720 58.000 0.152 0.000 1.398 263 F CB -0.359 38.657 39.000 0.026 0.000 1.120 263 F HN -0.202 nan 8.300 nan 0.000 0.589 264 G N -0.081 108.900 108.800 0.302 0.000 2.553 264 G HA2 0.276 4.235 3.960 -0.002 0.000 0.278 264 G HA3 0.276 4.235 3.960 -0.002 0.000 0.278 264 G C 0.172 175.267 174.900 0.324 0.000 1.349 264 G CA -0.118 45.159 45.100 0.296 0.000 1.037 264 G HN 0.158 nan 8.290 nan 0.000 0.508 265 T N -1.773 113.014 114.554 0.389 0.000 4.475 265 T HA 0.153 4.502 4.350 -0.002 0.000 0.254 265 T C 0.082 174.982 174.700 0.332 0.000 1.160 265 T CA -0.461 61.875 62.100 0.394 0.000 1.091 265 T CB -0.858 68.317 68.868 0.511 0.000 1.377 265 T HN 0.339 nan 8.240 nan 0.000 1.057 266 Y N 4.091 124.469 120.300 0.130 0.000 2.702 266 Y HA 0.184 4.733 4.550 -0.002 0.000 0.336 266 Y C -1.114 174.742 175.900 -0.073 0.000 1.235 266 Y CA -1.706 56.402 58.100 0.013 0.000 1.492 266 Y CB 0.935 39.389 38.460 -0.010 0.000 1.308 266 Y HN 0.296 nan 8.280 nan 0.000 0.589 267 P HA -0.011 nan 4.420 nan 0.000 0.249 267 P C -0.605 176.217 177.300 -0.796 0.000 1.229 267 P CA 0.478 62.775 63.100 -1.338 0.000 0.788 267 P CB -0.131 30.832 31.700 -1.228 0.000 1.072 268 F N 2.123 121.992 119.950 -0.135 0.000 2.640 268 F HA 0.179 4.705 4.527 -0.002 0.000 0.354 268 F C 1.144 176.966 175.800 0.036 0.000 1.213 268 F CA -0.598 57.375 58.000 -0.045 0.000 1.314 268 F CB -0.536 38.450 39.000 -0.024 0.000 1.679 268 F HN -0.179 nan 8.300 nan 0.000 0.622 269 V N -2.968 117.003 119.914 0.096 0.000 3.202 269 V HA 0.668 4.786 4.120 -0.002 0.000 0.306 269 V C -0.155 175.981 176.094 0.070 0.000 1.283 269 V CA -0.886 61.490 62.300 0.126 0.000 1.065 269 V CB 1.487 33.391 31.823 0.135 0.000 1.079 269 V HN 0.121 nan 8.190 nan 0.000 0.448 270 T N -0.307 114.290 114.554 0.072 0.000 2.810 270 T HA 0.389 4.738 4.350 -0.002 0.000 0.277 270 T C 0.835 175.530 174.700 -0.009 0.000 0.973 270 T CA 0.413 62.536 62.100 0.038 0.000 0.949 270 T CB 1.334 70.229 68.868 0.045 0.000 1.075 270 T HN 0.931 nan 8.240 nan 0.000 0.537 271 S N 0.948 116.617 115.700 -0.051 0.000 2.597 271 S HA 0.267 4.735 4.470 -0.002 0.000 0.224 271 S C 0.190 174.500 174.600 -0.483 0.000 0.955 271 S CA -0.525 57.587 58.200 -0.146 0.000 0.933 271 S CB -0.157 63.043 63.200 -0.001 0.000 0.788 271 S HN 0.759 nan 8.310 nan 0.000 0.488 272 S N 0.741 116.194 115.700 -0.412 0.000 2.667 272 S HA 0.504 4.972 4.470 -0.002 0.000 0.292 272 S C -0.985 173.491 174.600 -0.208 0.000 1.126 272 S CA -1.104 56.801 58.200 -0.492 0.000 0.881 272 S CB 0.700 63.597 63.200 -0.506 0.000 1.132 272 S HN 0.187 nan 8.310 nan 0.000 0.492 273 N N 0.248 118.856 118.700 -0.154 0.000 2.401 273 N HA 0.293 5.032 4.740 -0.002 0.000 0.255 273 N C -0.177 175.327 175.510 -0.010 0.000 1.110 273 N CA -0.446 52.573 53.050 -0.051 0.000 0.949 273 N CB 0.342 38.815 38.487 -0.023 0.000 1.110 273 N HN 0.601 nan 8.380 nan 0.000 0.490 274 C N 0.956 120.269 119.300 0.021 0.000 2.673 274 C HA 0.090 4.548 4.460 -0.002 0.000 0.274 274 C C 1.364 176.380 174.990 0.043 0.000 1.276 274 C CA -0.376 58.663 59.018 0.033 0.000 1.701 274 C CB -2.097 25.670 27.740 0.045 0.000 1.836 274 C HN 0.727 nan 8.230 nan 0.000 0.596 275 T N -3.079 111.503 114.554 0.048 0.000 2.922 275 T HA 0.383 4.732 4.350 -0.002 0.000 0.281 275 T C 1.093 175.786 174.700 -0.011 0.000 1.005 275 T CA -0.318 61.790 62.100 0.013 0.000 0.982 275 T CB 1.228 70.106 68.868 0.016 0.000 1.158 275 T HN -0.127 nan 8.240 nan 0.000 0.566 276 V N 1.031 120.904 119.914 -0.069 0.000 2.490 276 V HA 0.044 4.163 4.120 -0.002 0.000 0.250 276 V C 2.476 178.549 176.094 -0.035 0.000 1.061 276 V CA 2.688 64.950 62.300 -0.063 0.000 1.064 276 V CB -1.308 30.442 31.823 -0.123 0.000 0.670 276 V HN 1.092 nan 8.190 nan 0.000 0.461 277 G N -0.579 108.204 108.800 -0.028 0.000 2.448 277 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.219 277 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.219 277 G C 1.520 176.429 174.900 0.016 0.000 1.127 277 G CA 0.708 45.807 45.100 -0.002 0.000 0.766 277 G HN 0.681 nan 8.290 nan 0.000 0.552 278 G N 0.304 109.116 108.800 0.020 0.000 2.471 278 G HA2 -0.052 3.906 3.960 -0.002 0.000 0.219 278 G HA3 -0.052 3.906 3.960 -0.002 0.000 0.219 278 G C 1.661 176.577 174.900 0.028 0.000 1.125 278 G CA 0.967 46.079 45.100 0.020 0.000 0.775 278 G HN 0.323 nan 8.290 nan 0.000 0.548 279 V N 0.479 120.407 119.914 0.024 0.000 2.295 279 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 279 V C 3.003 179.125 176.094 0.047 0.000 1.049 279 V CA 1.812 64.133 62.300 0.035 0.000 1.024 279 V CB -0.760 31.076 31.823 0.021 0.000 0.648 279 V HN 0.490 nan 8.190 nan 0.000 0.447 280 C N 0.652 119.973 119.300 0.036 0.000 2.453 280 C HA -0.140 4.319 4.460 -0.002 0.000 0.277 280 C C 3.189 178.214 174.990 0.058 0.000 1.262 280 C CA 1.751 60.796 59.018 0.045 0.000 1.718 280 C CB -1.306 26.451 27.740 0.029 0.000 2.031 280 C HN 0.768 nan 8.230 nan 0.000 0.480 281 T N -1.176 113.408 114.554 0.049 0.000 2.904 281 T HA 0.003 4.351 4.350 -0.002 0.000 0.267 281 T C 1.759 176.501 174.700 0.070 0.000 1.059 281 T CA 1.766 63.899 62.100 0.054 0.000 1.137 281 T CB -0.536 68.355 68.868 0.038 0.000 0.879 281 T HN 0.531 nan 8.240 nan 0.000 0.467 282 G N 0.315 109.155 108.800 0.068 0.000 2.777 282 G HA2 0.341 4.300 3.960 -0.002 0.000 0.211 282 G HA3 0.341 4.300 3.960 -0.002 0.000 0.211 282 G C 1.228 176.186 174.900 0.096 0.000 1.149 282 G CA -0.009 45.135 45.100 0.074 0.000 0.785 282 G HN 0.537 nan 8.290 nan 0.000 0.536 283 L N -0.778 120.521 121.223 0.126 0.000 2.878 283 L HA 0.311 4.650 4.340 -0.002 0.000 0.253 283 L C 1.580 178.571 176.870 0.203 0.000 1.135 283 L CA 0.251 55.213 54.840 0.203 0.000 0.943 283 L CB 0.575 42.760 42.059 0.211 0.000 1.307 283 L HN 0.214 nan 8.230 nan 0.000 0.545 284 G N 2.394 111.282 108.800 0.146 0.000 2.314 284 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.292 284 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.292 284 G C -0.057 174.925 174.900 0.137 0.000 1.059 284 G CA 0.799 45.981 45.100 0.136 0.000 0.982 284 G HN 0.410 nan 8.290 nan 0.000 0.505 285 M N -1.427 118.243 119.600 0.116 0.000 2.518 285 M HA 0.837 5.316 4.480 -0.002 0.000 0.300 285 M C -2.768 173.579 176.300 0.079 0.000 1.175 285 M CA -2.553 52.812 55.300 0.108 0.000 0.890 285 M CB 2.456 35.106 32.600 0.083 0.000 1.710 285 M HN -0.039 nan 8.290 nan 0.000 0.453 286 P HA 0.414 nan 4.420 nan 0.000 0.278 286 P C -2.427 174.891 177.300 0.029 0.000 1.258 286 P CA -1.384 61.749 63.100 0.054 0.000 0.811 286 P CB 0.195 31.935 31.700 0.068 0.000 1.063 287 P HA -0.179 nan 4.420 nan 0.000 0.218 287 P C 1.596 178.890 177.300 -0.010 0.000 1.148 287 P CA 1.628 64.724 63.100 -0.007 0.000 0.822 287 P CB -0.224 31.467 31.700 -0.015 0.000 0.784 288 Q N -0.269 119.532 119.800 0.002 0.000 2.437 288 Q HA -0.098 4.241 4.340 -0.002 0.000 0.210 288 Q C 0.689 176.680 176.000 -0.016 0.000 0.972 288 Q CA 1.388 57.189 55.803 -0.004 0.000 0.903 288 Q CB -1.349 27.394 28.738 0.009 0.000 0.967 288 Q HN 0.352 nan 8.270 nan 0.000 0.486 289 N N 0.163 118.854 118.700 -0.016 0.000 2.270 289 N HA 0.128 4.867 4.740 -0.002 0.000 0.198 289 N C -0.824 174.657 175.510 -0.048 0.000 1.117 289 N CA -0.107 52.915 53.050 -0.048 0.000 0.845 289 N CB 0.960 39.409 38.487 -0.064 0.000 0.980 289 N HN -0.043 nan 8.380 nan 0.000 0.486 290 V N 0.566 120.457 119.914 -0.038 0.000 2.461 290 V HA 0.457 4.576 4.120 -0.002 0.000 0.275 290 V C 1.107 177.167 176.094 -0.056 0.000 1.047 290 V CA -0.386 61.887 62.300 -0.045 0.000 0.955 290 V CB 1.000 32.797 31.823 -0.043 0.000 0.988 290 V HN 0.247 nan 8.190 nan 0.000 0.471 291 G N 3.677 112.436 108.800 -0.068 0.000 3.387 291 G HA2 0.233 4.192 3.960 -0.002 0.000 0.195 291 G HA3 0.233 4.192 3.960 -0.002 0.000 0.195 291 G C 0.030 174.864 174.900 -0.109 0.000 1.853 291 G CA -0.338 44.717 45.100 -0.075 0.000 0.879 291 G HN 0.555 nan 8.290 nan 0.000 0.651 292 E N 0.237 120.340 120.200 -0.162 0.000 2.414 292 E HA 0.301 4.650 4.350 -0.002 0.000 0.263 292 E C -0.754 175.595 176.600 -0.418 0.000 1.000 292 E CA 0.131 56.334 56.400 -0.328 0.000 0.914 292 E CB 1.772 31.164 29.700 -0.515 0.000 0.948 292 E HN 0.009 nan 8.360 nan 0.000 0.444 293 V N 5.217 124.935 119.914 -0.326 0.000 2.380 293 V HA 0.142 4.261 4.120 -0.002 0.000 0.286 293 V C -1.077 175.039 176.094 0.037 0.000 1.015 293 V CA -0.781 61.441 62.300 -0.130 0.000 0.834 293 V CB 0.219 32.046 31.823 0.006 0.000 1.009 293 V HN 0.444 nan 8.190 nan 0.000 0.428 294 Y N 2.282 122.709 120.300 0.212 0.000 2.326 294 Y HA 0.646 5.195 4.550 -0.002 0.000 0.337 294 Y C 0.997 176.919 175.900 0.036 0.000 1.023 294 Y CA -0.981 57.215 58.100 0.161 0.000 1.143 294 Y CB 1.536 40.120 38.460 0.207 0.000 1.183 294 Y HN 0.634 nan 8.280 nan 0.000 0.485 295 G N 2.647 111.342 108.800 -0.175 0.000 2.320 295 G HA2 0.471 4.430 3.960 -0.002 0.000 0.300 295 G HA3 0.471 4.430 3.960 -0.002 0.000 0.300 295 G C -1.074 173.589 174.900 -0.394 0.000 1.126 295 G CA -0.514 44.087 45.100 -0.832 0.000 0.896 295 G HN 0.464 nan 8.290 nan 0.000 0.436 296 V N 3.228 123.004 119.914 -0.229 0.000 2.364 296 V HA 0.333 4.452 4.120 -0.002 0.000 0.272 296 V C -0.085 175.917 176.094 -0.154 0.000 1.036 296 V CA -0.497 61.714 62.300 -0.148 0.000 0.880 296 V CB 1.234 32.992 31.823 -0.109 0.000 0.991 296 V HN 0.472 nan 8.190 nan 0.000 0.460 297 V N 5.229 125.065 119.914 -0.130 0.000 2.443 297 V HA 0.378 4.496 4.120 -0.002 0.000 0.293 297 V C 0.075 176.135 176.094 -0.057 0.000 1.021 297 V CA -1.016 61.225 62.300 -0.099 0.000 0.848 297 V CB 1.650 33.411 31.823 -0.103 0.000 0.998 297 V HN 0.861 nan 8.190 nan 0.000 0.424 298 K N 2.934 123.287 120.400 -0.078 0.000 2.295 298 K HA 0.495 4.813 4.320 -0.002 0.000 0.270 298 K C 1.249 177.820 176.600 -0.049 0.000 1.011 298 K CA 0.320 56.526 56.287 -0.134 0.000 0.953 298 K CB 1.339 33.658 32.500 -0.302 0.000 0.956 298 K HN 0.785 nan 8.250 nan 0.000 0.477 299 A N 3.723 126.565 122.820 0.038 0.000 2.172 299 A HA -0.013 4.306 4.320 -0.002 0.000 0.216 299 A C -0.172 177.664 177.584 0.421 0.000 1.154 299 A CA 0.949 53.172 52.037 0.310 0.000 0.701 299 A CB -0.606 18.635 19.000 0.402 0.000 0.789 299 A HN 0.711 nan 8.150 nan 0.000 0.465 300 Y N -4.391 116.046 120.300 0.228 0.000 2.715 300 Y HA 0.724 5.273 4.550 -0.002 0.000 0.331 300 Y C -0.420 175.635 175.900 0.258 0.000 1.197 300 Y CA -1.328 56.923 58.100 0.253 0.000 1.079 300 Y CB 0.353 38.901 38.460 0.147 0.000 1.298 300 Y HN -0.203 nan 8.280 nan 0.000 0.477 301 T N 1.596 116.419 114.554 0.449 0.000 2.855 301 T HA 0.632 4.981 4.350 -0.002 0.000 0.281 301 T C -0.525 174.466 174.700 0.486 0.000 1.007 301 T CA -0.530 61.817 62.100 0.412 0.000 1.009 301 T CB 1.295 70.544 68.868 0.634 0.000 0.983 301 T HN 0.884 nan 8.240 nan 0.000 0.455 302 T N 0.682 115.381 114.554 0.242 0.000 2.907 302 T HA 0.761 5.110 4.350 -0.002 0.000 0.292 302 T C -0.752 173.872 174.700 -0.126 0.000 1.043 302 T CA -1.156 61.048 62.100 0.174 0.000 1.003 302 T CB 1.783 70.746 68.868 0.158 0.000 1.084 302 T HN 0.452 nan 8.240 nan 0.000 0.483 303 R N 1.306 121.656 120.500 -0.249 0.000 2.628 303 R HA 0.578 4.917 4.340 -0.002 0.000 0.288 303 R C 0.359 176.561 176.300 -0.164 0.000 0.980 303 R CA -0.734 55.114 56.100 -0.420 0.000 0.891 303 R CB 2.520 32.285 30.300 -0.892 0.000 1.188 303 R HN 0.523 nan 8.270 nan 0.000 0.450 304 V N 1.324 121.165 119.914 -0.121 0.000 2.300 304 V HA 0.038 4.156 4.120 -0.002 0.000 0.241 304 V C 1.322 177.369 176.094 -0.077 0.000 1.034 304 V CA 1.761 64.031 62.300 -0.050 0.000 1.021 304 V CB -0.156 31.663 31.823 -0.006 0.000 0.662 304 V HN 0.900 nan 8.190 nan 0.000 0.458 305 G N -0.266 108.466 108.800 -0.114 0.000 2.525 305 G HA2 0.504 4.463 3.960 -0.002 0.000 0.287 305 G HA3 0.504 4.463 3.960 -0.002 0.000 0.287 305 G C -0.069 174.697 174.900 -0.223 0.000 1.350 305 G CA -0.383 44.642 45.100 -0.126 0.000 1.039 305 G HN 0.494 nan 8.290 nan 0.000 0.513 306 I N -2.277 118.119 120.570 -0.290 0.000 3.004 306 I HA 0.666 4.835 4.170 -0.002 0.000 0.287 306 I C 0.495 176.159 176.117 -0.756 0.000 1.144 306 I CA 0.149 61.173 61.300 -0.460 0.000 1.353 306 I CB 0.804 38.519 38.000 -0.475 0.000 1.417 306 I HN 1.121 nan 8.210 nan 0.000 0.602 307 G N 2.138 110.502 108.800 -0.727 0.000 2.335 307 G HA2 0.416 4.375 3.960 -0.002 0.000 0.592 307 G HA3 0.416 4.375 3.960 -0.002 0.000 0.592 307 G C -0.786 173.989 174.900 -0.210 0.000 1.442 307 G CA -0.495 44.292 45.100 -0.523 0.000 0.976 307 G HN 1.251 nan 8.290 nan 0.000 0.652 308 A N 0.215 123.031 122.820 -0.006 0.000 2.531 308 A HA 0.557 4.876 4.320 -0.002 0.000 0.236 308 A C -0.264 177.370 177.584 0.083 0.000 1.062 308 A CA 0.624 52.707 52.037 0.077 0.000 0.760 308 A CB 0.233 19.332 19.000 0.166 0.000 0.995 308 A HN 1.938 nan 8.150 nan 0.000 0.501 309 F N 4.619 124.527 119.950 -0.070 0.000 3.167 309 F HA 0.423 4.949 4.527 -0.002 0.000 0.389 309 F C -2.475 173.365 175.800 0.066 0.000 1.233 309 F CA -2.383 55.568 58.000 -0.081 0.000 1.238 309 F CB 1.207 40.058 39.000 -0.249 0.000 1.971 309 F HN 0.351 nan 8.300 nan 0.000 0.651 310 P HA -0.129 nan 4.420 nan 0.000 0.216 310 P C 1.384 178.784 177.300 0.165 0.000 1.150 310 P CA 2.043 65.247 63.100 0.172 0.000 0.843 310 P CB 0.196 31.936 31.700 0.067 0.000 0.787 311 T N -4.272 110.457 114.554 0.291 0.000 3.163 311 T HA 0.107 4.456 4.350 -0.002 0.000 0.252 311 T C 0.511 175.123 174.700 -0.145 0.000 1.056 311 T CA -0.428 61.847 62.100 0.291 0.000 0.947 311 T CB -0.704 68.500 68.868 0.560 0.000 1.016 311 T HN 0.106 nan 8.240 nan 0.000 0.554 312 E N 1.786 121.537 120.200 -0.748 0.000 2.502 312 E HA -0.049 4.300 4.350 -0.002 0.000 0.261 312 E C -0.423 175.891 176.600 -0.476 0.000 0.974 312 E CA 0.237 55.977 56.400 -1.101 0.000 0.936 312 E CB 0.343 29.438 29.700 -1.008 0.000 0.926 312 E HN 0.268 nan 8.360 nan 0.000 0.459 313 Q N 3.819 123.356 119.800 -0.438 0.000 2.607 313 Q HA 0.126 4.465 4.340 -0.002 0.000 0.247 313 Q C -1.289 174.567 176.000 -0.241 0.000 1.033 313 Q CA -0.379 55.227 55.803 -0.327 0.000 0.769 313 Q CB 1.264 29.710 28.738 -0.488 0.000 1.169 313 Q HN 0.472 nan 8.270 nan 0.000 0.508 314 D N 3.206 123.497 120.400 -0.182 0.000 2.619 314 D HA 0.140 4.778 4.640 -0.002 0.000 0.224 314 D C -0.519 175.718 176.300 -0.105 0.000 1.133 314 D CA 0.169 54.092 54.000 -0.128 0.000 1.017 314 D CB -0.216 40.521 40.800 -0.105 0.000 1.077 314 D HN 0.487 nan 8.370 nan 0.000 0.503 315 N N -0.580 118.051 118.700 -0.115 0.000 3.427 315 N HA 0.015 4.754 4.740 -0.002 0.000 0.313 315 N C 0.821 176.264 175.510 -0.111 0.000 1.491 315 N CA -0.628 52.362 53.050 -0.101 0.000 0.870 315 N CB 0.308 38.737 38.487 -0.097 0.000 1.763 315 N HN -0.160 nan 8.380 nan 0.000 0.502 316 E N 0.509 120.648 120.200 -0.102 0.000 2.160 316 E HA -0.134 4.215 4.350 -0.002 0.000 0.195 316 E C 1.330 177.842 176.600 -0.146 0.000 0.991 316 E CA 1.384 57.717 56.400 -0.112 0.000 0.810 316 E CB -0.509 29.130 29.700 -0.101 0.000 0.742 316 E HN 0.715 nan 8.360 nan 0.000 0.466 317 I N 1.547 122.018 120.570 -0.166 0.000 2.202 317 I HA -0.135 4.034 4.170 -0.002 0.000 0.242 317 I C 2.703 178.680 176.117 -0.233 0.000 1.091 317 I CA 1.446 62.617 61.300 -0.214 0.000 1.368 317 I CB -0.653 37.152 38.000 -0.326 0.000 1.058 317 I HN 0.237 nan 8.210 nan 0.000 0.410 318 G N 0.264 108.915 108.800 -0.249 0.000 2.422 318 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.218 318 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.218 318 G C 1.505 176.335 174.900 -0.117 0.000 1.146 318 G CA 0.647 45.628 45.100 -0.198 0.000 0.769 318 G HN 0.415 nan 8.290 nan 0.000 0.547 319 E N -0.384 119.753 120.200 -0.105 0.000 2.077 319 E HA -0.093 4.255 4.350 -0.002 0.000 0.193 319 E C 2.344 178.901 176.600 -0.073 0.000 0.989 319 E CA 0.689 57.045 56.400 -0.073 0.000 0.800 319 E CB -0.165 29.491 29.700 -0.074 0.000 0.746 319 E HN 0.339 nan 8.360 nan 0.000 0.452 320 L N 0.968 122.127 121.223 -0.107 0.000 2.017 320 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 320 L C 1.990 178.836 176.870 -0.041 0.000 1.073 320 L CA 1.542 56.313 54.840 -0.115 0.000 0.745 320 L CB -0.412 41.485 42.059 -0.269 0.000 0.894 320 L HN 0.121 nan 8.230 nan 0.000 0.432 321 L N -0.770 120.429 121.223 -0.041 0.000 2.012 321 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 321 L C 2.721 179.512 176.870 -0.133 0.000 1.073 321 L CA 1.610 56.317 54.840 -0.222 0.000 0.748 321 L CB -0.856 40.943 42.059 -0.434 0.000 0.891 321 L HN 0.434 nan 8.230 nan 0.000 0.431 322 Q N -0.128 119.654 119.800 -0.031 0.000 2.084 322 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 322 Q C 2.095 178.152 176.000 0.095 0.000 0.978 322 Q CA 2.440 58.282 55.803 0.064 0.000 0.844 322 Q CB -0.184 28.594 28.738 0.068 0.000 0.898 322 Q HN 0.481 nan 8.270 nan 0.000 0.426 323 T N 0.736 115.320 114.554 0.050 0.000 2.701 323 T HA -0.064 4.284 4.350 -0.002 0.000 0.263 323 T C 1.930 176.674 174.700 0.074 0.000 1.040 323 T CA 1.265 63.405 62.100 0.065 0.000 1.147 323 T CB -0.124 68.752 68.868 0.013 0.000 0.865 323 T HN 0.342 nan 8.240 nan 0.000 0.426 324 R N 0.486 121.009 120.500 0.039 0.000 2.096 324 R HA 0.008 4.347 4.340 -0.002 0.000 0.235 324 R C 2.579 178.928 176.300 0.081 0.000 1.127 324 R CA 1.193 57.325 56.100 0.053 0.000 0.968 324 R CB -0.390 29.940 30.300 0.050 0.000 0.861 324 R HN 0.396 nan 8.270 nan 0.000 0.440 325 G N 0.146 108.997 108.800 0.085 0.000 2.985 325 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.209 325 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.209 325 G C -0.120 174.837 174.900 0.095 0.000 1.165 325 G CA -0.451 44.748 45.100 0.165 0.000 0.776 325 G HN 0.222 nan 8.290 nan 0.000 0.541 326 R N 0.445 121.000 120.500 0.092 0.000 3.251 326 R HA -0.116 4.223 4.340 -0.002 0.000 0.249 326 R C -0.877 175.258 176.300 -0.275 0.000 0.949 326 R CA 0.581 56.700 56.100 0.032 0.000 0.645 326 R CB -1.437 28.837 30.300 -0.043 0.000 1.065 326 R HN 0.345 nan 8.270 nan 0.000 0.452 327 E N 1.379 121.598 120.200 0.032 0.000 1.856 327 E HA 0.157 4.506 4.350 -0.002 0.000 0.263 327 E C -0.114 176.564 176.600 0.131 0.000 1.137 327 E CA 0.273 56.690 56.400 0.029 0.000 1.007 327 E CB -0.228 29.566 29.700 0.156 0.000 1.117 327 E HN 0.320 nan 8.360 nan 0.000 0.438 328 F N -2.330 117.655 119.950 0.058 0.000 2.654 328 F HA 0.608 5.134 4.527 -0.002 0.000 0.308 328 F C 0.411 176.235 175.800 0.040 0.000 1.108 328 F CA -1.699 56.325 58.000 0.041 0.000 0.957 328 F CB 0.563 39.581 39.000 0.029 0.000 1.309 328 F HN 0.057 nan 8.300 nan 0.000 0.446 329 G N 0.898 109.832 108.800 0.224 0.000 2.340 329 G HA2 0.380 4.338 3.960 -0.002 0.000 0.245 329 G HA3 0.380 4.338 3.960 -0.002 0.000 0.245 329 G C 0.761 175.785 174.900 0.206 0.000 1.294 329 G CA -0.086 45.099 45.100 0.142 0.000 0.896 329 G HN 1.396 nan 8.290 nan 0.000 0.522 330 V N 0.588 120.570 119.914 0.114 0.000 2.591 330 V HA -0.031 4.088 4.120 -0.002 0.000 0.249 330 V C 2.251 178.415 176.094 0.117 0.000 1.053 330 V CA 2.120 64.500 62.300 0.134 0.000 1.068 330 V CB -0.693 31.169 31.823 0.064 0.000 0.689 330 V HN 0.792 nan 8.190 nan 0.000 0.462 331 T N -1.919 112.691 114.554 0.093 0.000 3.122 331 T HA 0.137 4.486 4.350 -0.002 0.000 0.250 331 T C 1.253 175.992 174.700 0.065 0.000 1.067 331 T CA 0.927 63.070 62.100 0.073 0.000 0.966 331 T CB -0.123 68.785 68.868 0.067 0.000 1.002 331 T HN 0.779 nan 8.240 nan 0.000 0.542 332 T N -4.227 110.377 114.554 0.082 0.000 3.098 332 T HA 0.473 4.822 4.350 -0.002 0.000 0.256 332 T C 2.003 176.746 174.700 0.070 0.000 0.921 332 T CA 0.805 62.945 62.100 0.066 0.000 0.916 332 T CB -0.256 68.648 68.868 0.061 0.000 1.246 332 T HN 0.882 nan 8.240 nan 0.000 0.511 333 G N 2.128 111.000 108.800 0.120 0.000 2.205 333 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.261 333 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.261 333 G C 0.173 175.120 174.900 0.078 0.000 0.980 333 G CA 0.377 45.531 45.100 0.090 0.000 0.632 333 G HN 0.880 nan 8.290 nan 0.000 0.533 334 R N 1.293 121.851 120.500 0.096 0.000 2.491 334 R HA 0.440 4.779 4.340 -0.002 0.000 0.283 334 R C 0.514 176.894 176.300 0.133 0.000 1.072 334 R CA -0.318 55.828 56.100 0.077 0.000 1.048 334 R CB 0.292 30.624 30.300 0.053 0.000 0.983 334 R HN 0.295 nan 8.270 nan 0.000 0.450 335 K N 3.801 124.266 120.400 0.108 0.000 2.382 335 K HA 0.079 4.398 4.320 -0.002 0.000 0.275 335 K C -0.009 176.657 176.600 0.111 0.000 1.009 335 K CA 0.090 56.463 56.287 0.144 0.000 0.970 335 K CB 0.723 33.278 32.500 0.092 0.000 0.934 335 K HN 0.477 nan 8.250 nan 0.000 0.479 336 R N 2.179 122.756 120.500 0.128 0.000 2.459 336 R HA 0.196 4.535 4.340 -0.002 0.000 0.281 336 R C -0.030 176.340 176.300 0.116 0.000 1.050 336 R CA -0.644 55.517 56.100 0.100 0.000 1.055 336 R CB 0.751 31.112 30.300 0.102 0.000 1.045 336 R HN 0.448 nan 8.270 nan 0.000 0.495 337 R N 0.795 121.369 120.500 0.123 0.000 2.491 337 R HA 0.159 4.498 4.340 -0.002 0.000 0.283 337 R C -0.480 176.035 176.300 0.357 0.000 1.072 337 R CA -0.003 56.215 56.100 0.197 0.000 1.048 337 R CB 0.431 30.887 30.300 0.260 0.000 0.983 337 R HN 0.507 nan 8.270 nan 0.000 0.450 338 C N 1.292 120.734 119.300 0.236 0.000 2.707 338 C HA 0.917 5.375 4.460 -0.002 0.000 0.313 338 C C 0.545 175.551 174.990 0.026 0.000 1.209 338 C CA -0.478 58.697 59.018 0.262 0.000 1.635 338 C CB 1.802 29.621 27.740 0.131 0.000 2.206 338 C HN 0.988 nan 8.230 nan 0.000 0.485 339 G N -0.143 108.758 108.800 0.169 0.000 2.600 339 G HA2 0.575 4.534 3.960 -0.002 0.000 0.293 339 G HA3 0.575 4.534 3.960 -0.002 0.000 0.293 339 G C -1.758 173.250 174.900 0.181 0.000 1.408 339 G CA -0.700 44.348 45.100 -0.086 0.000 0.782 339 G HN 0.730 nan 8.290 nan 0.000 0.482 340 W N -0.568 120.874 121.300 0.237 0.000 2.112 340 W HA 0.455 5.114 4.660 -0.002 0.000 0.349 340 W C 0.824 177.576 176.519 0.388 0.000 1.289 340 W CA -0.624 56.895 57.345 0.289 0.000 1.256 340 W CB 0.639 30.277 29.460 0.297 0.000 1.148 340 W HN 0.410 nan 8.180 nan 0.000 0.590 341 L N 3.075 124.698 121.223 0.665 0.000 2.559 341 L HA -0.046 4.293 4.340 -0.002 0.000 0.282 341 L C -0.104 177.028 176.870 0.437 0.000 1.232 341 L CA 0.877 56.005 54.840 0.481 0.000 0.885 341 L CB -0.060 42.251 42.059 0.420 0.000 1.131 341 L HN 0.271 nan 8.230 nan 0.000 0.498 342 D N 4.728 125.341 120.400 0.356 0.000 2.461 342 D HA 0.169 4.808 4.640 -0.002 0.000 0.240 342 D C 0.718 177.120 176.300 0.170 0.000 1.094 342 D CA -0.240 53.941 54.000 0.302 0.000 0.868 342 D CB 0.754 41.783 40.800 0.382 0.000 1.062 342 D HN 0.647 nan 8.370 nan 0.000 0.530 343 L N 2.712 124.007 121.223 0.120 0.000 2.395 343 L HA -0.027 4.312 4.340 -0.002 0.000 0.218 343 L C 2.103 178.961 176.870 -0.020 0.000 1.130 343 L CA 0.182 55.048 54.840 0.044 0.000 0.826 343 L CB 0.174 42.248 42.059 0.026 0.000 0.941 343 L HN 0.300 nan 8.230 nan 0.000 0.451 344 V N 0.050 119.913 119.914 -0.086 0.000 2.323 344 V HA -0.258 3.861 4.120 -0.002 0.000 0.244 344 V C 2.305 178.309 176.094 -0.150 0.000 1.041 344 V CA 1.498 63.640 62.300 -0.265 0.000 1.025 344 V CB -0.308 31.040 31.823 -0.792 0.000 0.656 344 V HN 0.342 nan 8.190 nan 0.000 0.451 345 L N -0.742 120.452 121.223 -0.048 0.000 2.141 345 L HA -0.130 4.209 4.340 -0.002 0.000 0.209 345 L C 2.398 179.330 176.870 0.103 0.000 1.094 345 L CA 0.782 55.652 54.840 0.050 0.000 0.763 345 L CB -0.442 41.644 42.059 0.044 0.000 0.908 345 L HN 0.321 nan 8.230 nan 0.000 0.437 346 L N 0.432 121.699 121.223 0.072 0.000 2.046 346 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 346 L C 2.517 179.473 176.870 0.142 0.000 1.077 346 L CA 1.819 56.716 54.840 0.096 0.000 0.747 346 L CB -0.624 41.467 42.059 0.053 0.000 0.896 346 L HN 0.094 nan 8.230 nan 0.000 0.432 347 K N -1.279 119.178 120.400 0.094 0.000 2.057 347 K HA -0.276 4.042 4.320 -0.002 0.000 0.207 347 K C 2.220 178.889 176.600 0.115 0.000 1.049 347 K CA 1.830 58.181 56.287 0.106 0.000 0.931 347 K CB -0.882 31.640 32.500 0.037 0.000 0.714 347 K HN 0.403 nan 8.250 nan 0.000 0.440 348 Y N 0.509 120.792 120.300 -0.029 0.000 2.097 348 Y HA -0.214 4.334 4.550 -0.002 0.000 0.282 348 Y C 1.976 177.827 175.900 -0.082 0.000 1.152 348 Y CA 2.204 60.269 58.100 -0.059 0.000 1.136 348 Y CB -0.865 37.565 38.460 -0.050 0.000 0.975 348 Y HN 0.119 nan 8.280 nan 0.000 0.498 349 A N -0.799 121.969 122.820 -0.086 0.000 1.933 349 A HA -0.269 4.049 4.320 -0.002 0.000 0.218 349 A C 2.070 179.480 177.584 -0.290 0.000 1.175 349 A CA 2.016 53.943 52.037 -0.184 0.000 0.628 349 A CB -1.281 17.793 19.000 0.123 0.000 0.814 349 A HN 0.746 nan 8.150 nan 0.000 0.444 350 H N -0.531 118.426 119.070 -0.187 0.000 2.389 350 H HA 0.032 4.586 4.556 -0.002 0.000 0.299 350 H C 1.892 177.001 175.328 -0.365 0.000 1.081 350 H CA 1.934 57.789 56.048 -0.322 0.000 1.345 350 H CB -0.311 29.474 29.762 0.038 0.000 1.393 350 H HN 0.434 nan 8.280 nan 0.000 0.520 351 M N -0.667 118.701 119.600 -0.387 0.000 2.108 351 M HA -0.165 4.313 4.480 -0.002 0.000 0.261 351 M C 2.065 178.048 176.300 -0.527 0.000 1.066 351 M CA 1.774 56.815 55.300 -0.431 0.000 1.107 351 M CB -0.189 32.232 32.600 -0.299 0.000 1.356 351 M HN 0.302 nan 8.290 nan 0.000 0.406 352 I N -0.303 119.882 120.570 -0.642 0.000 2.277 352 I HA -0.217 3.951 4.170 -0.002 0.000 0.243 352 I C 1.938 177.704 176.117 -0.585 0.000 1.094 352 I CA 0.910 61.784 61.300 -0.710 0.000 1.393 352 I CB -0.355 37.066 38.000 -0.965 0.000 1.078 352 I HN 0.288 nan 8.210 nan 0.000 0.417 353 N N 0.622 118.920 118.700 -0.671 0.000 2.405 353 N HA 0.043 4.782 4.740 -0.002 0.000 0.175 353 N C 1.118 176.273 175.510 -0.592 0.000 1.051 353 N CA 1.002 53.646 53.050 -0.677 0.000 0.899 353 N CB 0.148 38.005 38.487 -1.049 0.000 1.000 353 N HN 0.338 nan 8.380 nan 0.000 0.451 354 G N 1.708 110.133 108.800 -0.624 0.000 2.372 354 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.297 354 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.297 354 G C -0.192 174.662 174.900 -0.077 0.000 1.005 354 G CA -0.175 44.683 45.100 -0.403 0.000 1.173 354 G HN 0.301 nan 8.290 nan 0.000 0.511 355 F N -0.099 120.021 119.950 0.285 0.000 2.629 355 F HA 0.179 4.705 4.527 -0.002 0.000 0.377 355 F C 2.201 178.088 175.800 0.145 0.000 1.101 355 F CA 0.669 58.774 58.000 0.175 0.000 1.301 355 F CB 0.598 39.670 39.000 0.119 0.000 1.062 355 F HN 0.284 nan 8.300 nan 0.000 0.583 356 T N -0.144 114.575 114.554 0.275 0.000 3.051 356 T HA 0.538 4.886 4.350 -0.002 0.000 0.255 356 T C 0.393 175.236 174.700 0.239 0.000 1.085 356 T CA 0.391 62.601 62.100 0.184 0.000 1.109 356 T CB 0.187 69.107 68.868 0.086 0.000 0.921 356 T HN 0.735 nan 8.240 nan 0.000 0.488 357 A N 0.202 123.220 122.820 0.330 0.000 2.586 357 A HA 0.712 5.031 4.320 -0.002 0.000 0.290 357 A C -1.829 175.877 177.584 0.202 0.000 1.086 357 A CA -1.068 51.145 52.037 0.295 0.000 0.665 357 A CB 0.745 19.981 19.000 0.394 0.000 1.279 357 A HN 0.309 nan 8.150 nan 0.000 0.423 358 L N 0.180 121.435 121.223 0.054 0.000 2.333 358 L HA 0.809 5.148 4.340 -0.002 0.000 0.269 358 L C 0.268 177.154 176.870 0.027 0.000 1.010 358 L CA -0.898 53.917 54.840 -0.041 0.000 0.818 358 L CB 2.097 44.088 42.059 -0.113 0.000 1.306 358 L HN 0.910 nan 8.230 nan 0.000 0.430 359 A N 2.660 125.502 122.820 0.037 0.000 2.273 359 A HA 0.635 4.954 4.320 -0.002 0.000 0.315 359 A C -1.062 176.527 177.584 0.010 0.000 1.256 359 A CA -0.398 51.695 52.037 0.093 0.000 0.851 359 A CB 1.031 20.055 19.000 0.040 0.000 1.172 359 A HN 0.527 nan 8.150 nan 0.000 0.508 360 L N 4.130 125.379 121.223 0.043 0.000 2.264 360 L HA 0.578 4.916 4.340 -0.002 0.000 0.287 360 L C 0.534 177.443 176.870 0.064 0.000 1.039 360 L CA 0.339 55.209 54.840 0.050 0.000 0.829 360 L CB 0.925 43.037 42.059 0.089 0.000 1.211 360 L HN 0.755 nan 8.230 nan 0.000 0.427 361 T N 0.646 115.219 114.554 0.033 0.000 2.944 361 T HA 0.462 4.811 4.350 -0.002 0.000 0.284 361 T C 0.206 174.944 174.700 0.064 0.000 1.010 361 T CA -0.758 61.358 62.100 0.026 0.000 1.025 361 T CB 1.227 70.079 68.868 -0.026 0.000 1.079 361 T HN 0.586 nan 8.240 nan 0.000 0.516 362 K N -0.128 120.324 120.400 0.087 0.000 3.069 362 K HA -0.162 4.157 4.320 -0.002 0.000 0.267 362 K C 0.724 177.463 176.600 0.232 0.000 1.082 362 K CA 0.424 56.807 56.287 0.160 0.000 0.782 362 K CB -1.560 31.048 32.500 0.179 0.000 1.230 362 K HN 0.545 nan 8.250 nan 0.000 0.488 363 L N 2.050 123.396 121.223 0.205 0.000 2.131 363 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 363 L C 2.241 179.293 176.870 0.305 0.000 1.092 363 L CA 2.521 57.513 54.840 0.254 0.000 0.759 363 L CB -0.280 41.894 42.059 0.191 0.000 0.903 363 L HN 0.367 nan 8.230 nan 0.000 0.435 364 D N -1.002 119.541 120.400 0.238 0.000 2.218 364 D HA -0.247 4.392 4.640 -0.002 0.000 0.204 364 D C 2.079 178.508 176.300 0.215 0.000 0.976 364 D CA 1.081 55.224 54.000 0.238 0.000 0.853 364 D CB -0.402 40.496 40.800 0.164 0.000 0.939 364 D HN 0.344 nan 8.370 nan 0.000 0.481 365 I N 1.233 121.925 120.570 0.204 0.000 2.335 365 I HA -0.214 3.955 4.170 -0.002 0.000 0.251 365 I C 2.394 178.579 176.117 0.113 0.000 1.129 365 I CA 0.831 62.221 61.300 0.149 0.000 1.402 365 I CB -0.453 37.639 38.000 0.152 0.000 1.069 365 I HN 0.059 nan 8.210 nan 0.000 0.424 366 L N -0.133 121.125 121.223 0.057 0.000 2.599 366 L HA -0.049 4.290 4.340 -0.002 0.000 0.230 366 L C 1.443 178.157 176.870 -0.259 0.000 1.141 366 L CA 0.137 54.866 54.840 -0.185 0.000 0.877 366 L CB -0.633 41.196 42.059 -0.383 0.000 1.009 366 L HN 0.161 nan 8.230 nan 0.000 0.447 367 D N 0.393 120.777 120.400 -0.028 0.000 2.265 367 D HA -0.228 4.411 4.640 -0.002 0.000 0.208 367 D C 1.976 178.158 176.300 -0.196 0.000 0.977 367 D CA 1.354 55.287 54.000 -0.111 0.000 0.871 367 D CB 0.093 40.985 40.800 0.154 0.000 0.925 367 D HN 0.325 nan 8.370 nan 0.000 0.485 368 M N -0.835 118.731 119.600 -0.056 0.000 2.428 368 M HA 0.129 4.608 4.480 -0.002 0.000 0.239 368 M C -0.456 175.719 176.300 -0.208 0.000 1.121 368 M CA 0.041 55.268 55.300 -0.122 0.000 1.019 368 M CB 0.325 32.844 32.600 -0.136 0.000 1.485 368 M HN -0.267 nan 8.290 nan 0.000 0.484 369 F N 0.251 120.003 119.950 -0.330 0.000 2.420 369 F HA 0.165 4.690 4.527 -0.002 0.000 0.352 369 F C 1.802 177.430 175.800 -0.286 0.000 1.108 369 F CA -0.209 57.632 58.000 -0.265 0.000 1.162 369 F CB 1.199 40.053 39.000 -0.243 0.000 1.118 369 F HN 0.136 nan 8.300 nan 0.000 0.510 370 T N -1.033 113.480 114.554 -0.069 0.000 2.985 370 T HA -0.012 4.337 4.350 -0.002 0.000 0.266 370 T C 0.228 174.901 174.700 -0.045 0.000 1.076 370 T CA 0.591 62.647 62.100 -0.074 0.000 1.135 370 T CB -0.331 68.496 68.868 -0.067 0.000 0.890 370 T HN 0.694 nan 8.240 nan 0.000 0.480 371 E N -0.026 120.177 120.200 0.004 0.000 2.383 371 E HA 0.654 5.003 4.350 -0.002 0.000 0.275 371 E C -1.756 174.838 176.600 -0.011 0.000 0.918 371 E CA -1.285 55.100 56.400 -0.025 0.000 0.764 371 E CB 1.729 31.404 29.700 -0.042 0.000 1.252 371 E HN 0.294 nan 8.360 nan 0.000 0.449 372 I N 1.320 121.789 120.570 -0.168 0.000 2.533 372 I HA 0.360 4.529 4.170 -0.002 0.000 0.290 372 I C -0.589 175.155 176.117 -0.621 0.000 1.056 372 I CA -0.822 60.265 61.300 -0.356 0.000 1.057 372 I CB 2.135 40.008 38.000 -0.211 0.000 1.240 372 I HN 0.365 nan 8.210 nan 0.000 0.423 373 K N 4.696 124.210 120.400 -1.477 0.000 2.138 373 K HA 0.777 5.096 4.320 -0.002 0.000 0.263 373 K C -1.210 175.055 176.600 -0.558 0.000 0.965 373 K CA -0.808 54.790 56.287 -1.149 0.000 0.868 373 K CB 2.526 33.966 32.500 -1.767 0.000 1.083 373 K HN 0.252 nan 8.250 nan 0.000 0.443 374 V N 1.405 121.285 119.914 -0.057 0.000 2.531 374 V HA 0.305 4.424 4.120 -0.002 0.000 0.301 374 V C 0.217 176.491 176.094 0.300 0.000 1.034 374 V CA -1.132 61.298 62.300 0.215 0.000 0.865 374 V CB 1.806 33.744 31.823 0.192 0.000 0.995 374 V HN 0.953 nan 8.190 nan 0.000 0.424 375 G N 2.356 111.327 108.800 0.284 0.000 2.334 375 G HA2 0.389 4.348 3.960 -0.002 0.000 0.261 375 G HA3 0.389 4.348 3.960 -0.002 0.000 0.261 375 G C 0.709 175.642 174.900 0.054 0.000 1.257 375 G CA 0.492 45.583 45.100 -0.016 0.000 0.935 375 G HN 1.159 nan 8.290 nan 0.000 0.480 376 V N -0.605 119.316 119.914 0.011 0.000 3.548 376 V HA 0.747 4.866 4.120 -0.002 0.000 0.279 376 V C 0.782 176.863 176.094 -0.021 0.000 1.446 376 V CA 0.694 63.017 62.300 0.038 0.000 1.023 376 V CB -0.501 31.400 31.823 0.130 0.000 0.820 376 V HN 1.236 nan 8.190 nan 0.000 0.438 377 A N -0.786 122.024 122.820 -0.016 0.000 2.612 377 A HA 0.826 5.145 4.320 -0.002 0.000 0.293 377 A C -2.069 175.613 177.584 0.163 0.000 1.075 377 A CA -0.450 51.585 52.037 -0.003 0.000 0.680 377 A CB 1.503 20.514 19.000 0.018 0.000 1.279 377 A HN 0.164 nan 8.150 nan 0.000 0.411 378 Y N 0.888 121.152 120.300 -0.060 0.000 2.364 378 Y HA 0.534 5.083 4.550 -0.002 0.000 0.340 378 Y C 0.240 176.109 175.900 -0.051 0.000 0.975 378 Y CA -1.273 56.787 58.100 -0.067 0.000 1.089 378 Y CB 2.047 40.455 38.460 -0.087 0.000 1.192 378 Y HN 0.624 nan 8.280 nan 0.000 0.454 379 K N 3.140 123.595 120.400 0.092 0.000 2.164 379 K HA 0.604 4.923 4.320 -0.002 0.000 0.258 379 K C -1.522 175.085 176.600 0.011 0.000 0.951 379 K CA -1.075 55.240 56.287 0.046 0.000 0.844 379 K CB 2.264 34.785 32.500 0.034 0.000 1.099 379 K HN 0.409 nan 8.250 nan 0.000 0.435 380 L N 3.351 124.586 121.223 0.020 0.000 2.376 380 L HA 0.280 4.619 4.340 -0.002 0.000 0.275 380 L C -1.107 175.779 176.870 0.027 0.000 0.987 380 L CA 0.125 54.973 54.840 0.013 0.000 0.828 380 L CB 1.249 43.319 42.059 0.018 0.000 1.249 380 L HN 0.674 nan 8.230 nan 0.000 0.409 381 D N 4.426 124.839 120.400 0.021 0.000 2.689 381 D HA -0.201 4.438 4.640 -0.002 0.000 0.237 381 D C 1.082 177.398 176.300 0.026 0.000 1.148 381 D CA 1.335 55.350 54.000 0.025 0.000 0.656 381 D CB -1.221 39.597 40.800 0.030 0.000 1.050 381 D HN 1.270 nan 8.370 nan 0.000 0.426 382 G N -0.843 107.972 108.800 0.024 0.000 2.189 382 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.267 382 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.267 382 G C 0.035 174.954 174.900 0.031 0.000 0.975 382 G CA 0.723 45.839 45.100 0.027 0.000 0.644 382 G HN 0.452 nan 8.290 nan 0.000 0.537 383 E N 0.146 120.367 120.200 0.034 0.000 2.199 383 E HA 0.483 4.832 4.350 -0.002 0.000 0.269 383 E C 0.556 177.182 176.600 0.044 0.000 0.899 383 E CA -0.989 55.435 56.400 0.039 0.000 0.772 383 E CB 1.475 31.201 29.700 0.043 0.000 1.155 383 E HN 0.138 nan 8.360 nan 0.000 0.408 384 I N 3.859 124.456 120.570 0.044 0.000 2.710 384 I HA 0.044 4.213 4.170 -0.002 0.000 0.286 384 I C 0.788 176.938 176.117 0.053 0.000 1.181 384 I CA 0.266 61.595 61.300 0.048 0.000 1.430 384 I CB -0.357 37.668 38.000 0.040 0.000 1.367 384 I HN 0.429 nan 8.210 nan 0.000 0.577 385 I N 6.113 126.713 120.570 0.049 0.000 2.603 385 I HA 0.485 4.654 4.170 -0.002 0.000 0.300 385 I C -1.988 174.140 176.117 0.018 0.000 1.017 385 I CA -1.753 59.573 61.300 0.044 0.000 1.098 385 I CB 2.100 40.073 38.000 -0.045 0.000 1.279 385 I HN 0.278 nan 8.210 nan 0.000 0.437 386 P HA 0.052 nan 4.420 nan 0.000 0.245 386 P C -0.161 177.180 177.300 0.069 0.000 1.203 386 P CA 0.982 64.123 63.100 0.068 0.000 0.792 386 P CB 0.036 31.796 31.700 0.099 0.000 0.997 387 H N -0.933 118.148 119.070 0.019 0.000 2.754 387 H HA 0.401 4.955 4.556 -0.002 0.000 0.352 387 H C -0.558 174.775 175.328 0.008 0.000 1.213 387 H CA -1.234 54.825 56.048 0.018 0.000 1.244 387 H CB 1.041 30.826 29.762 0.038 0.000 1.843 387 H HN -0.278 nan 8.280 nan 0.000 0.587 388 I N 2.157 122.704 120.570 -0.038 0.000 2.307 388 I HA 0.205 4.374 4.170 -0.002 0.000 0.289 388 I C -2.320 173.826 176.117 0.048 0.000 1.021 388 I CA -2.433 58.794 61.300 -0.121 0.000 1.224 388 I CB 0.329 38.013 38.000 -0.527 0.000 1.376 388 I HN 0.300 nan 8.210 nan 0.000 0.470 389 P HA 0.034 nan 4.420 nan 0.000 0.261 389 P C 0.643 178.025 177.300 0.136 0.000 1.183 389 P CA 0.163 63.370 63.100 0.179 0.000 0.761 389 P CB 0.807 32.575 31.700 0.113 0.000 0.785 390 A N 3.837 126.746 122.820 0.149 0.000 2.014 390 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 390 A C 1.170 178.832 177.584 0.129 0.000 1.163 390 A CA 0.701 52.813 52.037 0.125 0.000 0.652 390 A CB -0.492 18.571 19.000 0.105 0.000 0.808 390 A HN 0.620 nan 8.150 nan 0.000 0.449 391 N N 0.168 118.941 118.700 0.122 0.000 2.472 391 N HA 0.066 4.805 4.740 -0.002 0.000 0.277 391 N C 0.837 176.429 175.510 0.137 0.000 1.081 391 N CA 0.252 53.376 53.050 0.124 0.000 0.973 391 N CB 1.317 39.863 38.487 0.098 0.000 1.105 391 N HN 0.375 nan 8.380 nan 0.000 0.470 392 Q N 3.616 123.514 119.800 0.164 0.000 2.112 392 Q HA -0.217 4.121 4.340 -0.002 0.000 0.206 392 Q C 0.788 176.873 176.000 0.143 0.000 0.987 392 Q CA 2.107 58.023 55.803 0.188 0.000 0.858 392 Q CB 0.063 28.954 28.738 0.255 0.000 0.905 392 Q HN 0.686 nan 8.270 nan 0.000 0.420 393 E N -0.637 119.635 120.200 0.121 0.000 2.107 393 E HA -0.068 4.281 4.350 -0.002 0.000 0.191 393 E C 1.962 178.604 176.600 0.069 0.000 0.982 393 E CA 1.204 57.658 56.400 0.089 0.000 0.809 393 E CB -0.029 29.719 29.700 0.080 0.000 0.756 393 E HN 0.253 nan 8.360 nan 0.000 0.459 394 V N 0.666 120.625 119.914 0.075 0.000 2.379 394 V HA -0.189 3.930 4.120 -0.002 0.000 0.245 394 V C 2.150 178.270 176.094 0.044 0.000 1.044 394 V CA 1.211 63.548 62.300 0.062 0.000 1.036 394 V CB -0.399 31.472 31.823 0.080 0.000 0.664 394 V HN 0.238 nan 8.190 nan 0.000 0.453 395 L N 0.997 122.258 121.223 0.063 0.000 2.079 395 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 395 L C 2.127 179.001 176.870 0.006 0.000 1.081 395 L CA 1.853 56.717 54.840 0.040 0.000 0.752 395 L CB -1.079 41.043 42.059 0.106 0.000 0.896 395 L HN 0.304 nan 8.230 nan 0.000 0.433 396 N N -0.064 118.659 118.700 0.037 0.000 2.430 396 N HA -0.176 4.563 4.740 -0.002 0.000 0.186 396 N C 1.508 177.013 175.510 -0.008 0.000 1.032 396 N CA 1.045 54.108 53.050 0.021 0.000 0.893 396 N CB -0.085 38.424 38.487 0.037 0.000 0.957 396 N HN 0.499 nan 8.380 nan 0.000 0.442 397 K N -0.187 120.204 120.400 -0.015 0.000 2.379 397 K HA 0.153 4.472 4.320 -0.002 0.000 0.194 397 K C 0.101 176.668 176.600 -0.055 0.000 1.031 397 K CA -0.126 56.148 56.287 -0.021 0.000 1.037 397 K CB 0.744 33.243 32.500 -0.000 0.000 0.824 397 K HN -0.112 nan 8.250 nan 0.000 0.516 398 V N 2.853 122.696 119.914 -0.118 0.000 2.694 398 V HA -0.079 4.039 4.120 -0.002 0.000 0.306 398 V C 0.350 176.336 176.094 -0.180 0.000 1.054 398 V CA 0.317 62.489 62.300 -0.212 0.000 1.161 398 V CB 0.759 32.282 31.823 -0.501 0.000 0.916 398 V HN 0.233 nan 8.190 nan 0.000 0.490 399 E N 4.677 124.805 120.200 -0.121 0.000 2.109 399 E HA 0.353 4.702 4.350 -0.002 0.000 0.278 399 E C -0.964 175.589 176.600 -0.078 0.000 0.954 399 E CA -0.647 55.716 56.400 -0.061 0.000 0.779 399 E CB 1.495 31.193 29.700 -0.003 0.000 1.093 399 E HN 0.506 nan 8.360 nan 0.000 0.401 400 V N 4.897 124.751 119.914 -0.101 0.000 2.555 400 V HA 0.026 4.145 4.120 -0.002 0.000 0.286 400 V C 0.216 176.180 176.094 -0.216 0.000 1.044 400 V CA -0.311 61.883 62.300 -0.177 0.000 1.026 400 V CB 1.179 32.786 31.823 -0.359 0.000 0.981 400 V HN 0.692 nan 8.190 nan 0.000 0.480 401 Q N 3.918 123.627 119.800 -0.151 0.000 2.274 401 Q HA 0.454 4.793 4.340 -0.002 0.000 0.256 401 Q C -1.138 174.757 176.000 -0.175 0.000 0.927 401 Q CA -0.204 55.554 55.803 -0.074 0.000 0.939 401 Q CB 1.390 30.136 28.738 0.013 0.000 1.201 401 Q HN 0.658 nan 8.270 nan 0.000 0.426 402 Y N 0.562 120.895 120.300 0.056 0.000 2.446 402 Y HA 0.368 4.917 4.550 -0.002 0.000 0.338 402 Y C 0.354 176.241 175.900 -0.021 0.000 1.055 402 Y CA -0.930 57.175 58.100 0.009 0.000 1.101 402 Y CB 1.666 40.090 38.460 -0.059 0.000 1.221 402 Y HN 0.353 nan 8.280 nan 0.000 0.460 403 K N 0.889 121.363 120.400 0.122 0.000 2.156 403 K HA 0.450 4.768 4.320 -0.002 0.000 0.271 403 K C -1.009 175.520 176.600 -0.118 0.000 0.995 403 K CA -0.254 56.026 56.287 -0.011 0.000 0.890 403 K CB 0.919 33.380 32.500 -0.065 0.000 1.073 403 K HN 0.619 nan 8.250 nan 0.000 0.454 404 T N 5.240 119.714 114.554 -0.132 0.000 2.749 404 T HA 0.454 4.803 4.350 -0.002 0.000 0.287 404 T C -0.753 173.846 174.700 -0.169 0.000 0.970 404 T CA -0.555 61.439 62.100 -0.176 0.000 0.980 404 T CB 0.322 69.110 68.868 -0.132 0.000 0.924 404 T HN 0.328 nan 8.240 nan 0.000 0.456 405 L N 5.977 127.100 121.223 -0.168 0.000 2.334 405 L HA 0.544 4.883 4.340 -0.002 0.000 0.273 405 L C -2.048 174.805 176.870 -0.029 0.000 1.013 405 L CA -2.274 52.511 54.840 -0.093 0.000 0.816 405 L CB 1.047 43.082 42.059 -0.039 0.000 1.278 405 L HN 0.368 nan 8.230 nan 0.000 0.431 406 P HA 0.161 nan 4.420 nan 0.000 0.275 406 P C -0.163 177.181 177.300 0.073 0.000 1.227 406 P CA -0.280 62.840 63.100 0.033 0.000 0.781 406 P CB 0.912 32.642 31.700 0.050 0.000 0.906 407 G N 1.527 110.315 108.800 -0.019 0.000 2.599 407 G HA2 0.205 4.164 3.960 -0.002 0.000 0.264 407 G HA3 0.205 4.164 3.960 -0.002 0.000 0.264 407 G C 0.304 175.235 174.900 0.052 0.000 1.200 407 G CA -0.767 44.240 45.100 -0.155 0.000 0.896 407 G HN 0.701 nan 8.290 nan 0.000 0.536 408 W N -1.782 119.519 121.300 0.002 0.000 2.762 408 W HA 0.210 4.869 4.660 -0.002 0.000 0.265 408 W C 0.704 177.226 176.519 0.005 0.000 1.263 408 W CA -0.075 57.269 57.345 -0.001 0.000 1.411 408 W CB -0.172 29.281 29.460 -0.011 0.000 1.065 408 W HN 0.430 nan 8.180 nan 0.000 0.609 409 N N 2.161 120.755 118.700 -0.176 0.000 2.727 409 N HA -0.166 4.573 4.740 -0.002 0.000 0.249 409 N C -0.271 175.257 175.510 0.030 0.000 1.048 409 N CA 1.870 54.860 53.050 -0.100 0.000 0.714 409 N CB -2.075 36.379 38.487 -0.055 0.000 0.959 409 N HN 0.565 nan 8.380 nan 0.000 0.544 410 T N -3.989 110.655 114.554 0.151 0.000 2.900 410 T HA 0.315 4.664 4.350 -0.002 0.000 0.303 410 T C -0.870 173.965 174.700 0.226 0.000 1.142 410 T CA -0.960 61.247 62.100 0.179 0.000 1.007 410 T CB 3.004 71.980 68.868 0.180 0.000 1.156 410 T HN -0.033 nan 8.240 nan 0.000 0.490 411 D N 1.564 122.048 120.400 0.140 0.000 2.339 411 D HA 0.149 4.788 4.640 -0.002 0.000 0.256 411 D C 1.173 177.548 176.300 0.125 0.000 1.214 411 D CA -0.909 53.168 54.000 0.129 0.000 0.877 411 D CB 0.383 41.229 40.800 0.078 0.000 1.111 411 D HN 0.678 nan 8.370 nan 0.000 0.478 412 I N 1.136 121.796 120.570 0.150 0.000 3.928 412 I HA 0.058 4.227 4.170 -0.002 0.000 0.335 412 I C 1.378 177.531 176.117 0.061 0.000 1.325 412 I CA -0.243 61.104 61.300 0.078 0.000 1.107 412 I CB 0.014 38.036 38.000 0.037 0.000 1.014 412 I HN 0.184 nan 8.210 nan 0.000 0.400 413 S N 1.233 116.977 115.700 0.074 0.000 2.442 413 S HA -0.083 4.386 4.470 -0.002 0.000 0.236 413 S C 1.354 175.980 174.600 0.043 0.000 1.007 413 S CA 1.040 59.278 58.200 0.062 0.000 0.965 413 S CB -0.637 62.601 63.200 0.063 0.000 0.773 413 S HN 0.608 nan 8.310 nan 0.000 0.504 414 N N 1.914 120.635 118.700 0.035 0.000 2.280 414 N HA 0.311 5.050 4.740 -0.002 0.000 0.192 414 N C 0.350 175.871 175.510 0.018 0.000 1.109 414 N CA 0.572 53.638 53.050 0.026 0.000 0.855 414 N CB 0.124 38.624 38.487 0.023 0.000 0.974 414 N HN 0.562 nan 8.380 nan 0.000 0.482 415 A N 1.174 124.002 122.820 0.013 0.000 2.488 415 A HA 0.226 4.545 4.320 -0.002 0.000 0.249 415 A C 1.002 178.595 177.584 0.015 0.000 1.083 415 A CA 0.103 52.139 52.037 -0.000 0.000 0.768 415 A CB 0.486 19.470 19.000 -0.027 0.000 1.017 415 A HN 0.056 nan 8.150 nan 0.000 0.496 416 R N 0.570 121.080 120.500 0.017 0.000 2.531 416 R HA 0.422 4.760 4.340 -0.002 0.000 0.316 416 R C -0.123 176.200 176.300 0.038 0.000 0.955 416 R CA 0.826 56.943 56.100 0.029 0.000 1.120 416 R CB 0.209 30.525 30.300 0.026 0.000 1.361 416 R HN 0.848 nan 8.270 nan 0.000 0.534 417 A N -0.346 122.496 122.820 0.037 0.000 2.572 417 A HA 0.448 4.767 4.320 -0.002 0.000 0.295 417 A C -0.188 177.446 177.584 0.084 0.000 1.072 417 A CA -0.668 51.408 52.037 0.064 0.000 0.691 417 A CB 0.585 19.615 19.000 0.049 0.000 1.291 417 A HN 0.036 nan 8.150 nan 0.000 0.404 418 F N 1.624 121.557 119.950 -0.028 0.000 2.171 418 F HA -0.157 4.369 4.527 -0.002 0.000 0.300 418 F C 2.477 178.256 175.800 -0.036 0.000 1.090 418 F CA 2.601 60.579 58.000 -0.035 0.000 1.293 418 F CB 0.114 39.096 39.000 -0.030 0.000 1.013 418 F HN 0.746 nan 8.300 nan 0.000 0.486 419 K N 0.024 120.451 120.400 0.044 0.000 2.281 419 K HA -0.211 4.107 4.320 -0.002 0.000 0.203 419 K C 1.432 177.969 176.600 -0.105 0.000 1.046 419 K CA 2.053 58.318 56.287 -0.038 0.000 0.938 419 K CB -0.672 31.842 32.500 0.023 0.000 0.737 419 K HN 0.390 nan 8.250 nan 0.000 0.458 420 E N 0.884 121.024 120.200 -0.100 0.000 2.435 420 E HA 0.085 4.434 4.350 -0.002 0.000 0.195 420 E C 0.107 176.614 176.600 -0.154 0.000 1.029 420 E CA -0.130 56.214 56.400 -0.094 0.000 0.865 420 E CB 0.061 29.731 29.700 -0.050 0.000 0.833 420 E HN 0.275 nan 8.360 nan 0.000 0.510 421 L N 3.335 124.395 121.223 -0.273 0.000 2.426 421 L HA 0.162 4.501 4.340 -0.002 0.000 0.271 421 L C -1.884 174.793 176.870 -0.323 0.000 1.169 421 L CA -1.971 52.655 54.840 -0.356 0.000 0.836 421 L CB -0.045 41.676 42.059 -0.563 0.000 1.112 421 L HN -0.112 nan 8.230 nan 0.000 0.465 422 P HA -0.028 nan 4.420 nan 0.000 0.270 422 P C 0.972 178.150 177.300 -0.203 0.000 1.223 422 P CA -0.318 62.683 63.100 -0.166 0.000 0.785 422 P CB 0.752 32.420 31.700 -0.054 0.000 0.923 423 V N -0.663 119.190 119.914 -0.102 0.000 2.392 423 V HA -0.263 3.855 4.120 -0.002 0.000 0.249 423 V C 1.846 177.915 176.094 -0.041 0.000 1.059 423 V CA 2.017 64.271 62.300 -0.076 0.000 1.051 423 V CB -1.696 30.118 31.823 -0.014 0.000 0.658 423 V HN 0.349 nan 8.190 nan 0.000 0.455 424 N N 1.263 119.985 118.700 0.037 0.000 2.270 424 N HA 0.045 4.784 4.740 -0.002 0.000 0.181 424 N C 1.912 177.468 175.510 0.077 0.000 1.016 424 N CA 1.717 54.865 53.050 0.163 0.000 0.870 424 N CB -0.496 38.183 38.487 0.320 0.000 0.979 424 N HN 0.639 nan 8.380 nan 0.000 0.431 425 A N 1.183 123.747 122.820 -0.428 0.000 1.873 425 A HA -0.154 4.164 4.320 -0.002 0.000 0.215 425 A C 2.127 179.446 177.584 -0.440 0.000 1.186 425 A CA 1.168 52.525 52.037 -1.133 0.000 0.616 425 A CB -0.569 17.454 19.000 -1.628 0.000 0.823 425 A HN 0.287 nan 8.150 nan 0.000 0.442 426 Q N -0.382 119.197 119.800 -0.367 0.000 2.096 426 Q HA -0.200 4.139 4.340 -0.002 0.000 0.204 426 Q C 1.773 177.852 176.000 0.131 0.000 0.982 426 Q CA 1.570 57.248 55.803 -0.209 0.000 0.850 426 Q CB -0.270 28.257 28.738 -0.352 0.000 0.901 426 Q HN 0.612 nan 8.270 nan 0.000 0.422 427 N N -0.165 118.590 118.700 0.091 0.000 2.244 427 N HA -0.150 4.589 4.740 -0.002 0.000 0.183 427 N C 1.372 177.022 175.510 0.233 0.000 1.016 427 N CA 0.840 53.989 53.050 0.164 0.000 0.866 427 N CB -0.324 38.243 38.487 0.134 0.000 0.980 427 N HN 0.307 nan 8.380 nan 0.000 0.430 428 Y N 1.540 121.905 120.300 0.109 0.000 2.145 428 Y HA -0.174 4.374 4.550 -0.002 0.000 0.286 428 Y C 2.166 178.186 175.900 0.200 0.000 1.145 428 Y CA 1.194 59.397 58.100 0.172 0.000 1.148 428 Y CB -0.330 38.254 38.460 0.206 0.000 0.981 428 Y HN -0.187 nan 8.280 nan 0.000 0.507 429 V N 0.790 120.852 119.914 0.247 0.000 2.295 429 V HA -0.308 3.810 4.120 -0.002 0.000 0.246 429 V C 2.461 178.617 176.094 0.103 0.000 1.049 429 V CA 2.120 64.527 62.300 0.178 0.000 1.024 429 V CB -0.582 31.425 31.823 0.306 0.000 0.648 429 V HN 0.313 nan 8.190 nan 0.000 0.447 430 R N -0.651 119.942 120.500 0.155 0.000 2.096 430 R HA -0.113 4.226 4.340 -0.002 0.000 0.235 430 R C 2.100 178.444 176.300 0.073 0.000 1.127 430 R CA 1.447 57.605 56.100 0.096 0.000 0.968 430 R CB -1.244 29.136 30.300 0.134 0.000 0.861 430 R HN 0.563 nan 8.270 nan 0.000 0.440 431 F N 1.457 121.386 119.950 -0.035 0.000 2.102 431 F HA -0.135 4.391 4.527 -0.002 0.000 0.298 431 F C 2.125 177.863 175.800 -0.104 0.000 1.105 431 F CA 1.226 59.186 58.000 -0.067 0.000 1.239 431 F CB -0.259 38.690 39.000 -0.084 0.000 0.991 431 F HN -0.147 nan 8.300 nan 0.000 0.474 432 I N 0.263 120.778 120.570 -0.093 0.000 2.179 432 I HA -0.295 3.873 4.170 -0.002 0.000 0.242 432 I C 2.341 178.347 176.117 -0.186 0.000 1.088 432 I CA 1.738 62.934 61.300 -0.174 0.000 1.357 432 I CB -0.643 37.285 38.000 -0.119 0.000 1.051 432 I HN 0.183 nan 8.210 nan 0.000 0.409 433 E N 0.725 120.848 120.200 -0.128 0.000 2.085 433 E HA -0.250 4.099 4.350 -0.002 0.000 0.194 433 E C 1.745 178.255 176.600 -0.149 0.000 0.994 433 E CA 1.565 57.893 56.400 -0.121 0.000 0.801 433 E CB -0.121 29.525 29.700 -0.089 0.000 0.743 433 E HN 0.483 nan 8.360 nan 0.000 0.453 434 D N 0.429 120.725 120.400 -0.174 0.000 2.117 434 D HA -0.124 4.515 4.640 -0.002 0.000 0.198 434 D C 1.881 178.034 176.300 -0.246 0.000 0.982 434 D CA 0.795 54.684 54.000 -0.184 0.000 0.828 434 D CB -0.133 40.566 40.800 -0.168 0.000 0.967 434 D HN 0.096 nan 8.370 nan 0.000 0.464 435 E N 0.171 120.135 120.200 -0.393 0.000 2.106 435 E HA -0.048 4.300 4.350 -0.002 0.000 0.192 435 E C 2.266 178.739 176.600 -0.213 0.000 0.984 435 E CA 0.473 56.648 56.400 -0.374 0.000 0.806 435 E CB 0.003 29.367 29.700 -0.560 0.000 0.750 435 E HN 0.361 nan 8.360 nan 0.000 0.458 436 L N -0.072 121.038 121.223 -0.189 0.000 2.513 436 L HA 0.067 4.406 4.340 -0.002 0.000 0.222 436 L C 0.342 177.138 176.870 -0.123 0.000 1.096 436 L CA 0.068 54.827 54.840 -0.136 0.000 0.857 436 L CB -0.074 41.891 42.059 -0.156 0.000 1.026 436 L HN 0.010 nan 8.230 nan 0.000 0.469 437 Q N 0.649 120.376 119.800 -0.121 0.000 2.468 437 Q HA -0.184 4.155 4.340 -0.002 0.000 0.289 437 Q C -0.583 175.357 176.000 -0.101 0.000 1.299 437 Q CA 0.626 56.375 55.803 -0.090 0.000 0.838 437 Q CB -1.898 26.811 28.738 -0.048 0.000 1.195 437 Q HN 0.496 nan 8.270 nan 0.000 0.456 438 I N 0.707 121.196 120.570 -0.136 0.000 2.499 438 I HA 0.402 4.570 4.170 -0.002 0.000 0.288 438 I C -2.117 173.954 176.117 -0.076 0.000 1.048 438 I CA -2.410 58.814 61.300 -0.127 0.000 1.062 438 I CB 2.068 39.936 38.000 -0.220 0.000 1.238 438 I HN -0.144 nan 8.210 nan 0.000 0.426 439 P HA 0.130 nan 4.420 nan 0.000 0.275 439 P C -0.578 176.763 177.300 0.068 0.000 1.228 439 P CA -0.219 62.887 63.100 0.010 0.000 0.786 439 P CB 1.419 33.120 31.700 0.002 0.000 0.927 440 V N 4.384 124.312 119.914 0.024 0.000 2.408 440 V HA 0.105 4.224 4.120 -0.002 0.000 0.267 440 V C 1.820 177.840 176.094 -0.123 0.000 1.047 440 V CA 0.205 62.484 62.300 -0.034 0.000 0.937 440 V CB 0.663 32.453 31.823 -0.055 0.000 0.999 440 V HN 0.672 nan 8.190 nan 0.000 0.472 441 K N 4.240 124.422 120.400 -0.364 0.000 2.242 441 K HA 0.095 4.414 4.320 -0.002 0.000 0.200 441 K C -0.074 175.962 176.600 -0.940 0.000 1.050 441 K CA 0.495 56.119 56.287 -1.106 0.000 0.981 441 K CB 0.469 31.995 32.500 -1.623 0.000 0.795 441 K HN 0.595 nan 8.250 nan 0.000 0.477 442 W N 0.795 121.895 121.300 -0.333 0.000 2.915 442 W HA 0.442 5.101 4.660 -0.002 0.000 0.337 442 W C -0.999 175.444 176.519 -0.127 0.000 1.102 442 W CA -0.839 56.367 57.345 -0.231 0.000 1.224 442 W CB 1.080 30.395 29.460 -0.241 0.000 1.416 442 W HN -0.196 nan 8.180 nan 0.000 0.503 443 I N 1.847 122.519 120.570 0.169 0.000 2.447 443 I HA 0.372 4.541 4.170 -0.002 0.000 0.287 443 I C 0.652 176.834 176.117 0.108 0.000 1.023 443 I CA -0.582 60.796 61.300 0.129 0.000 1.083 443 I CB 1.815 39.898 38.000 0.138 0.000 1.245 443 I HN 0.388 nan 8.210 nan 0.000 0.434 444 G N 4.386 113.236 108.800 0.082 0.000 2.339 444 G HA2 0.447 4.405 3.960 -0.002 0.000 0.287 444 G HA3 0.447 4.405 3.960 -0.002 0.000 0.287 444 G C 0.533 175.479 174.900 0.076 0.000 1.163 444 G CA -0.302 44.832 45.100 0.057 0.000 0.872 444 G HN 0.605 nan 8.290 nan 0.000 0.464 445 V N 0.223 120.178 119.914 0.068 0.000 3.346 445 V HA 0.746 4.865 4.120 -0.002 0.000 0.309 445 V C 0.683 176.821 176.094 0.073 0.000 1.457 445 V CA 0.371 62.718 62.300 0.077 0.000 1.069 445 V CB -0.137 31.722 31.823 0.061 0.000 0.944 445 V HN 1.258 nan 8.190 nan 0.000 0.449 446 G N 0.006 108.843 108.800 0.061 0.000 2.349 446 G HA2 0.294 4.253 3.960 -0.002 0.000 0.294 446 G HA3 0.294 4.253 3.960 -0.002 0.000 0.294 446 G C -0.386 174.537 174.900 0.038 0.000 1.380 446 G CA -0.162 44.971 45.100 0.054 0.000 0.811 446 G HN -0.036 nan 8.290 nan 0.000 0.519 447 K N -0.273 120.148 120.400 0.034 0.000 2.103 447 K HA 0.067 4.385 4.320 -0.002 0.000 0.204 447 K C 1.895 178.504 176.600 0.015 0.000 1.052 447 K CA 1.285 57.586 56.287 0.023 0.000 0.945 447 K CB -0.130 32.383 32.500 0.022 0.000 0.722 447 K HN 0.598 nan 8.250 nan 0.000 0.443 448 S N 0.720 116.430 115.700 0.017 0.000 2.600 448 S HA 0.045 4.514 4.470 -0.002 0.000 0.265 448 S C 1.084 175.688 174.600 0.007 0.000 1.325 448 S CA -0.595 57.613 58.200 0.013 0.000 1.002 448 S CB 1.640 64.850 63.200 0.016 0.000 0.921 448 S HN 0.269 nan 8.310 nan 0.000 0.554 449 R N 0.803 121.306 120.500 0.004 0.000 2.103 449 R HA -0.170 4.169 4.340 -0.002 0.000 0.242 449 R C 1.481 177.782 176.300 0.002 0.000 1.142 449 R CA 2.159 58.257 56.100 -0.004 0.000 0.960 449 R CB -0.521 29.779 30.300 0.000 0.000 0.858 449 R HN 0.814 nan 8.270 nan 0.000 0.439 450 E N 0.260 120.467 120.200 0.012 0.000 2.347 450 E HA -0.007 4.342 4.350 -0.002 0.000 0.196 450 E C 0.394 177.009 176.600 0.024 0.000 1.008 450 E CA 0.730 57.141 56.400 0.019 0.000 0.852 450 E CB 0.270 29.983 29.700 0.020 0.000 0.783 450 E HN 0.114 nan 8.360 nan 0.000 0.505 451 S N 1.015 116.728 115.700 0.022 0.000 4.183 451 S HA 0.282 4.751 4.470 -0.002 0.000 0.195 451 S C -0.259 174.361 174.600 0.033 0.000 1.421 451 S CA -0.113 58.105 58.200 0.030 0.000 0.920 451 S CB -0.411 62.808 63.200 0.032 0.000 1.525 451 S HN 0.099 nan 8.310 nan 0.000 0.447 452 M N 2.002 121.628 119.600 0.043 0.000 2.465 452 M HA 0.554 5.033 4.480 -0.002 0.000 0.284 452 M C -2.154 174.199 176.300 0.087 0.000 1.212 452 M CA -0.402 54.937 55.300 0.065 0.000 0.910 452 M CB 1.423 34.053 32.600 0.050 0.000 1.725 452 M HN 0.206 nan 8.290 nan 0.000 0.477 453 I N 2.698 123.334 120.570 0.111 0.000 2.406 453 I HA 0.449 4.618 4.170 -0.002 0.000 0.290 453 I C -0.807 175.364 176.117 0.090 0.000 0.999 453 I CA -0.601 60.756 61.300 0.095 0.000 1.124 453 I CB 1.979 40.042 38.000 0.105 0.000 1.289 453 I HN 0.631 nan 8.210 nan 0.000 0.441 454 Q N 5.281 125.089 119.800 0.013 0.000 2.325 454 Q HA 0.355 4.694 4.340 -0.002 0.000 0.262 454 Q C -0.346 175.501 176.000 -0.255 0.000 0.968 454 Q CA -0.621 55.054 55.803 -0.213 0.000 0.877 454 Q CB 1.628 30.244 28.738 -0.205 0.000 1.253 454 Q HN 0.658 nan 8.270 nan 0.000 0.448 455 L N 4.720 125.711 121.223 -0.387 0.000 2.270 455 L HA 0.190 4.529 4.340 -0.002 0.000 0.210 455 L C 0.130 176.939 176.870 -0.102 0.000 1.104 455 L CA 1.008 55.712 54.840 -0.227 0.000 0.804 455 L CB -0.165 41.761 42.059 -0.222 0.000 0.937 455 L HN 0.639 nan 8.230 nan 0.000 0.450 456 F N 0.000 119.773 119.950 -0.294 0.000 2.286 456 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 456 F CA 0.000 57.858 58.000 -0.237 0.000 1.383 456 F CB 0.000 38.875 39.000 -0.209 0.000 1.145 456 F HN 0.000 nan 8.300 nan 0.000 0.574