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 1lq0_1_A DATA FIRST_RESID 22 DATA SEQUENCE AKLVcYFTNW AQYRQGEARF LPKDLDPSLc THLIYAFAGM TNHQLSTTEW DATA SEQUENCE NDETLYQEFN GLKKMNPKLK TLLAIGGWNF GTQKFTDMVA TANNRQTFVN DATA SEQUENCE SAIRFLRKYS FDGLDLDWEY PGSQGSPAVD KERFTTLVQD LANAFQQEAQ DATA SEQUENCE TSGKERLLLS AAVPAGQTYV DAGYEVDKIA QNLDFVNLMA YDFHGSWEKV DATA SEQUENCE TGHNSPLYKR QEESGAAASL NVDAAVQQWL QKGTPASKLI LGMPTYGRSF DATA SEQUENCE TLASSSDTRV GAPATGSGTP GPFTKEGGML AYYEVcSWKG ATKQRIQDQK DATA SEQUENCE VPYIFRDNQW VGFDDVESFK TKVSYLKQKG LGGAMVWALD LDDFAGFScN DATA SEQUENCE QGRYPLIQTL RQELS 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.555 177.584 -0.048 0.000 1.274 22 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 22 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 23 K N 0.488 120.834 120.400 -0.090 0.000 2.098 23 K HA 0.682 5.002 4.320 0.000 0.000 0.258 23 K C -1.071 175.471 176.600 -0.097 0.000 0.973 23 K CA -0.736 55.480 56.287 -0.118 0.000 0.898 23 K CB 1.765 34.060 32.500 -0.342 0.000 1.057 23 K HN 0.480 nan 8.250 nan 0.000 0.447 24 L N 2.749 123.940 121.223 -0.053 0.000 2.442 24 L HA 0.274 4.614 4.340 0.000 0.000 0.261 24 L C -1.490 175.363 176.870 -0.028 0.000 1.000 24 L CA -0.597 54.218 54.840 -0.042 0.000 0.882 24 L CB 1.482 43.525 42.059 -0.026 0.000 1.207 24 L HN 0.310 nan 8.230 nan 0.000 0.443 25 V N 4.186 124.063 119.914 -0.062 0.000 2.406 25 V HA 0.405 4.525 4.120 0.000 0.000 0.272 25 V C -0.104 175.989 176.094 -0.001 0.000 1.043 25 V CA -0.270 61.999 62.300 -0.052 0.000 0.915 25 V CB 0.993 32.762 31.823 -0.090 0.000 0.988 25 V HN 0.840 nan 8.190 nan 0.000 0.466 26 c N 5.179 123.768 118.600 -0.019 0.000 2.408 26 c HA 0.583 5.154 4.570 0.000 0.000 0.321 26 c C -0.352 173.718 174.090 -0.032 0.000 1.245 26 c CA -1.227 55.111 56.329 0.014 0.000 1.523 26 c CB 0.631 43.146 42.510 0.009 0.000 2.178 26 c HN 0.750 nan 8.230 nan 0.000 0.488 27 Y N 1.762 122.051 120.300 -0.018 0.000 2.313 27 Y HA 0.468 5.018 4.550 0.000 0.000 0.332 27 Y C 0.041 175.730 175.900 -0.352 0.000 1.071 27 Y CA -0.136 57.864 58.100 -0.167 0.000 1.169 27 Y CB 0.639 38.882 38.460 -0.362 0.000 1.192 27 Y HN 0.702 nan 8.280 nan 0.000 0.487 28 F N 3.811 123.608 119.950 -0.254 0.000 2.421 28 F HA 0.567 5.094 4.527 0.000 0.000 0.337 28 F C -0.083 175.253 175.800 -0.773 0.000 1.105 28 F CA -0.653 57.078 58.000 -0.447 0.000 1.049 28 F CB 1.115 40.038 39.000 -0.129 0.000 1.139 28 F HN 0.461 nan 8.300 nan 0.000 0.479 29 T N 2.296 115.786 114.554 -1.774 0.000 2.823 29 T HA 0.221 4.571 4.350 0.000 0.000 0.279 29 T C 0.693 174.327 174.700 -1.776 0.000 0.998 29 T CA -0.885 60.116 62.100 -1.830 0.000 0.994 29 T CB 1.375 68.914 68.868 -2.215 0.000 0.960 29 T HN 0.710 nan 8.240 nan 0.000 0.448 30 N N 1.052 119.121 118.700 -1.052 0.000 2.205 30 N HA -0.082 4.659 4.740 0.000 0.000 0.186 30 N C 1.109 176.530 175.510 -0.149 0.000 1.015 30 N CA 1.544 54.403 53.050 -0.318 0.000 0.862 30 N CB -0.148 38.507 38.487 0.279 0.000 0.986 30 N HN 0.973 nan 8.380 nan 0.000 0.429 31 W N -1.069 120.122 121.300 -0.181 0.000 3.220 31 W HA 0.591 5.251 4.660 0.000 0.000 0.328 31 W C 1.639 178.069 176.519 -0.147 0.000 1.205 31 W CA 0.005 57.320 57.345 -0.050 0.000 1.773 31 W CB -0.429 29.131 29.460 0.167 0.000 1.086 31 W HN -0.082 nan 8.180 nan 0.000 0.622 32 A N 1.981 124.407 122.820 -0.657 0.000 2.125 32 A HA -0.244 4.076 4.320 0.000 0.000 0.219 32 A C 2.136 179.583 177.584 -0.228 0.000 1.156 32 A CA 1.675 53.441 52.037 -0.452 0.000 0.671 32 A CB -0.700 17.857 19.000 -0.739 0.000 0.794 32 A HN 0.660 nan 8.150 nan 0.000 0.459 33 Q N -1.686 117.908 119.800 -0.343 0.000 2.364 33 Q HA -0.139 4.201 4.340 0.000 0.000 0.207 33 Q C 1.075 176.940 176.000 -0.225 0.000 0.970 33 Q CA 1.540 57.169 55.803 -0.290 0.000 0.888 33 Q CB -0.603 27.899 28.738 -0.394 0.000 0.951 33 Q HN 0.822 nan 8.270 nan 0.000 0.469 34 Y N 0.664 121.056 120.300 0.153 0.000 2.466 34 Y HA 0.230 4.780 4.550 0.000 0.000 0.272 34 Y C 0.648 176.649 175.900 0.169 0.000 1.169 34 Y CA -0.964 57.240 58.100 0.173 0.000 1.285 34 Y CB 0.473 39.055 38.460 0.204 0.000 1.078 34 Y HN -0.070 nan 8.280 nan 0.000 0.523 35 R N 1.918 122.570 120.500 0.253 0.000 2.679 35 R HA 0.134 4.474 4.340 0.000 0.000 0.268 35 R C 0.383 176.827 176.300 0.240 0.000 1.044 35 R CA 0.259 56.519 56.100 0.267 0.000 1.105 35 R CB 0.173 30.616 30.300 0.239 0.000 0.989 35 R HN 0.302 nan 8.270 nan 0.000 0.447 36 Q N 0.920 120.898 119.800 0.297 0.000 2.260 36 Q HA 0.479 4.820 4.340 0.000 0.000 0.238 36 Q C 1.073 177.212 176.000 0.231 0.000 0.948 36 Q CA -0.101 55.849 55.803 0.246 0.000 0.895 36 Q CB 0.489 29.359 28.738 0.221 0.000 1.218 36 Q HN 0.825 nan 8.270 nan 0.000 0.470 37 G N 0.268 109.146 108.800 0.130 0.000 2.634 37 G HA2 -0.408 3.553 3.960 0.000 0.000 0.309 37 G HA3 -0.408 3.553 3.960 0.000 0.000 0.309 37 G C 1.044 175.855 174.900 -0.147 0.000 1.265 37 G CA 0.995 46.121 45.100 0.045 0.000 0.998 37 G HN 1.045 nan 8.290 nan 0.000 0.551 38 E N 0.528 120.513 120.200 -0.360 0.000 2.204 38 E HA 0.156 4.506 4.350 0.000 0.000 0.195 38 E C 2.831 178.735 176.600 -1.160 0.000 0.990 38 E CA 1.588 57.492 56.400 -0.827 0.000 0.821 38 E CB -0.390 28.628 29.700 -1.137 0.000 0.750 38 E HN 0.779 nan 8.360 nan 0.000 0.477 39 A N 0.608 122.842 122.820 -0.976 0.000 2.167 39 A HA -0.028 4.292 4.320 0.000 0.000 0.214 39 A C 1.197 178.793 177.584 0.020 0.000 1.151 39 A CA -0.058 51.614 52.037 -0.608 0.000 0.735 39 A CB -0.252 18.425 19.000 -0.539 0.000 0.802 39 A HN 0.069 nan 8.150 nan 0.000 0.467 40 R N -0.801 119.698 120.500 -0.001 0.000 2.583 40 R HA 0.190 4.531 4.340 0.000 0.000 0.274 40 R C -1.315 175.050 176.300 0.107 0.000 0.998 40 R CA 0.471 56.614 56.100 0.071 0.000 1.081 40 R CB -0.032 30.291 30.300 0.037 0.000 0.940 40 R HN 0.303 nan 8.270 nan 0.000 0.413 41 F N 5.699 125.538 119.950 -0.185 0.000 2.562 41 F HA 0.436 4.963 4.527 0.000 0.000 0.319 41 F C -1.362 174.311 175.800 -0.210 0.000 1.154 41 F CA -0.732 57.059 58.000 -0.348 0.000 0.931 41 F CB 1.035 39.619 39.000 -0.693 0.000 1.198 41 F HN 0.316 nan 8.300 nan 0.000 0.444 42 L N 6.557 127.684 121.223 -0.160 0.000 2.277 42 L HA 0.530 4.871 4.340 0.000 0.000 0.254 42 L C -1.877 175.022 176.870 0.048 0.000 1.044 42 L CA -2.082 52.807 54.840 0.082 0.000 0.842 42 L CB 2.263 44.323 42.059 0.002 0.000 1.422 42 L HN 0.329 nan 8.230 nan 0.000 0.422 43 P HA -0.195 nan 4.420 nan 0.000 0.217 43 P C 0.890 178.165 177.300 -0.042 0.000 1.148 43 P CA 1.346 64.483 63.100 0.062 0.000 0.828 43 P CB 0.046 31.761 31.700 0.026 0.000 0.783 44 K N -0.811 119.546 120.400 -0.072 0.000 2.360 44 K HA -0.131 4.189 4.320 0.000 0.000 0.201 44 K C 0.905 177.432 176.600 -0.122 0.000 1.046 44 K CA 1.490 57.728 56.287 -0.080 0.000 0.940 44 K CB -0.668 31.795 32.500 -0.062 0.000 0.748 44 K HN 0.144 nan 8.250 nan 0.000 0.465 45 D N 0.962 121.193 120.400 -0.282 0.000 2.328 45 D HA 0.093 4.733 4.640 0.000 0.000 0.226 45 D C 0.272 176.486 176.300 -0.143 0.000 1.066 45 D CA 0.214 53.991 54.000 -0.371 0.000 0.861 45 D CB 0.163 40.365 40.800 -0.997 0.000 0.912 45 D HN 0.226 nan 8.370 nan 0.000 0.521 46 L N 0.859 122.073 121.223 -0.014 0.000 2.399 46 L HA 0.197 4.538 4.340 0.000 0.000 0.266 46 L C 0.494 177.412 176.870 0.081 0.000 1.114 46 L CA -0.514 54.415 54.840 0.148 0.000 0.804 46 L CB 0.967 43.069 42.059 0.072 0.000 1.146 46 L HN -0.230 nan 8.230 nan 0.000 0.451 47 D N 3.232 123.649 120.400 0.027 0.000 2.392 47 D HA 0.208 4.848 4.640 0.000 0.000 0.228 47 D C -1.669 174.571 176.300 -0.101 0.000 1.074 47 D CA -2.155 51.829 54.000 -0.026 0.000 0.838 47 D CB 1.677 42.436 40.800 -0.067 0.000 1.067 47 D HN 0.190 nan 8.370 nan 0.000 0.511 48 P HA -0.098 nan 4.420 nan 0.000 0.228 48 P C 0.701 177.927 177.300 -0.123 0.000 1.151 48 P CA 0.660 63.682 63.100 -0.130 0.000 0.770 48 P CB 0.279 31.907 31.700 -0.119 0.000 0.786 49 S N -2.259 113.382 115.700 -0.100 0.000 2.559 49 S HA 0.082 4.553 4.470 0.000 0.000 0.226 49 S C 1.609 176.154 174.600 -0.092 0.000 1.000 49 S CA -0.385 57.762 58.200 -0.089 0.000 0.948 49 S CB -0.906 62.256 63.200 -0.063 0.000 0.870 49 S HN -0.054 nan 8.310 nan 0.000 0.497 50 L N 2.299 123.449 121.223 -0.121 0.000 2.012 50 L HA 0.174 4.514 4.340 0.000 0.000 0.210 50 L C 0.601 177.403 176.870 -0.113 0.000 1.073 50 L CA 1.300 56.054 54.840 -0.142 0.000 0.748 50 L CB -0.699 41.190 42.059 -0.283 0.000 0.891 50 L HN 0.522 nan 8.230 nan 0.000 0.431 51 c N -2.036 116.494 118.600 -0.116 0.000 2.595 51 c HA 0.515 5.086 4.570 0.000 0.000 0.338 51 c C 1.899 175.945 174.090 -0.073 0.000 1.219 51 c CA -0.025 56.258 56.329 -0.077 0.000 1.811 51 c CB 1.365 43.835 42.510 -0.067 0.000 2.313 51 c HN 0.554 nan 8.230 nan 0.000 0.499 52 T N -2.411 112.128 114.554 -0.024 0.000 3.031 52 T HA 0.090 4.440 4.350 0.000 0.000 0.254 52 T C 0.402 174.992 174.700 -0.183 0.000 1.060 52 T CA 0.990 63.056 62.100 -0.058 0.000 1.135 52 T CB -0.136 68.774 68.868 0.071 0.000 0.896 52 T HN 0.790 nan 8.240 nan 0.000 0.472 53 H N 0.141 119.147 119.070 -0.106 0.000 2.759 53 H HA 0.544 5.100 4.556 0.000 0.000 0.354 53 H C -1.267 174.032 175.328 -0.049 0.000 1.074 53 H CA -0.899 55.109 56.048 -0.066 0.000 1.226 53 H CB 2.094 31.818 29.762 -0.063 0.000 1.648 53 H HN 0.112 nan 8.280 nan 0.000 0.529 54 L N 4.490 125.763 121.223 0.082 0.000 2.313 54 L HA 0.475 4.816 4.340 0.000 0.000 0.283 54 L C -0.305 176.771 176.870 0.343 0.000 1.013 54 L CA -0.620 54.285 54.840 0.110 0.000 0.816 54 L CB 1.790 43.742 42.059 -0.179 0.000 1.236 54 L HN 0.441 nan 8.230 nan 0.000 0.419 55 I N 3.111 123.841 120.570 0.268 0.000 2.382 55 I HA 0.209 4.379 4.170 0.000 0.000 0.286 55 I C -0.841 175.452 176.117 0.293 0.000 1.002 55 I CA -0.662 60.770 61.300 0.220 0.000 1.135 55 I CB 1.564 39.439 38.000 -0.208 0.000 1.288 55 I HN 0.480 nan 8.210 nan 0.000 0.448 56 Y N 6.210 126.563 120.300 0.089 0.000 2.480 56 Y HA 0.487 5.037 4.550 0.000 0.000 0.341 56 Y C 0.244 176.160 175.900 0.026 0.000 1.031 56 Y CA -0.287 57.728 58.100 -0.141 0.000 1.295 56 Y CB 0.723 38.899 38.460 -0.473 0.000 1.162 56 Y HN 0.647 nan 8.280 nan 0.000 0.523 57 A N 7.157 129.925 122.820 -0.087 0.000 2.331 57 A HA 0.746 5.066 4.320 0.000 0.000 0.320 57 A C -1.655 175.821 177.584 -0.180 0.000 1.138 57 A CA -0.480 51.400 52.037 -0.261 0.000 0.790 57 A CB 0.485 18.947 19.000 -0.897 0.000 1.206 57 A HN 0.745 nan 8.150 nan 0.000 0.470 58 F N 0.667 120.882 119.950 0.443 0.000 2.603 58 F HA 0.712 5.239 4.527 0.000 0.000 0.317 58 F C 0.619 176.606 175.800 0.312 0.000 1.066 58 F CA -0.606 57.616 58.000 0.371 0.000 0.941 58 F CB 2.372 41.565 39.000 0.322 0.000 1.291 58 F HN 0.736 nan 8.300 nan 0.000 0.472 59 A N 0.553 123.607 122.820 0.390 0.000 2.294 59 A HA 0.845 5.165 4.320 0.000 0.000 0.330 59 A C -0.017 177.560 177.584 -0.012 0.000 1.133 59 A CA -0.034 52.117 52.037 0.190 0.000 0.836 59 A CB 0.806 19.833 19.000 0.044 0.000 1.190 59 A HN 0.911 nan 8.150 nan 0.000 0.492 60 G N -0.547 108.232 108.800 -0.034 0.000 2.857 60 G HA2 0.607 4.567 3.960 0.000 0.000 0.217 60 G HA3 0.607 4.567 3.960 0.000 0.000 0.217 60 G C -0.655 174.150 174.900 -0.158 0.000 1.357 60 G CA -0.601 44.433 45.100 -0.109 0.000 1.033 60 G HN 0.739 nan 8.290 nan 0.000 0.571 61 M N 0.200 119.814 119.600 0.024 0.000 2.322 61 M HA 0.443 4.924 4.480 0.000 0.000 0.286 61 M C -1.694 174.599 176.300 -0.012 0.000 1.111 61 M CA -0.386 54.895 55.300 -0.031 0.000 0.941 61 M CB 2.370 34.905 32.600 -0.108 0.000 1.671 61 M HN 0.461 nan 8.290 nan 0.000 0.470 62 T N 3.610 118.148 114.554 -0.026 0.000 2.890 62 T HA 0.381 4.731 4.350 0.000 0.000 0.295 62 T C -0.299 174.387 174.700 -0.025 0.000 0.993 62 T CA -0.490 61.593 62.100 -0.027 0.000 0.979 62 T CB 0.775 69.653 68.868 0.017 0.000 0.967 62 T HN 0.826 nan 8.240 nan 0.000 0.441 63 N N 2.991 121.643 118.700 -0.079 0.000 2.714 63 N HA -0.193 4.547 4.740 0.000 0.000 0.253 63 N C -0.052 175.528 175.510 0.117 0.000 1.024 63 N CA 1.075 54.122 53.050 -0.005 0.000 0.726 63 N CB -1.392 37.142 38.487 0.078 0.000 0.908 63 N HN 1.068 nan 8.380 nan 0.000 0.542 64 H N -2.991 116.081 119.070 0.003 0.000 2.958 64 H HA -0.208 4.348 4.556 0.000 0.000 0.274 64 H C 0.041 175.462 175.328 0.154 0.000 1.184 64 H CA 1.692 57.764 56.048 0.039 0.000 1.143 64 H CB -1.534 28.254 29.762 0.043 0.000 1.297 64 H HN 0.615 nan 8.280 nan 0.000 0.356 65 Q N 0.106 120.005 119.800 0.166 0.000 2.365 65 Q HA 0.452 4.793 4.340 0.000 0.000 0.269 65 Q C -0.318 175.702 176.000 0.033 0.000 1.061 65 Q CA -1.475 54.404 55.803 0.128 0.000 0.816 65 Q CB 2.558 31.343 28.738 0.078 0.000 1.325 65 Q HN 0.127 nan 8.270 nan 0.000 0.446 66 L N 2.426 123.595 121.223 -0.090 0.000 2.540 66 L HA 0.144 4.485 4.340 0.000 0.000 0.276 66 L C -0.600 175.922 176.870 -0.580 0.000 1.212 66 L CA 1.104 55.736 54.840 -0.345 0.000 0.893 66 L CB 0.295 41.992 42.059 -0.604 0.000 1.138 66 L HN 0.782 nan 8.230 nan 0.000 0.491 67 S N 1.364 116.808 115.700 -0.427 0.000 2.638 67 S HA 0.711 5.182 4.470 0.000 0.000 0.274 67 S C -0.263 174.362 174.600 0.040 0.000 1.157 67 S CA -0.349 57.758 58.200 -0.156 0.000 0.826 67 S CB 1.022 64.229 63.200 0.011 0.000 1.139 67 S HN 0.887 nan 8.310 nan 0.000 0.474 68 T N -1.245 113.449 114.554 0.235 0.000 2.766 68 T HA 0.538 4.888 4.350 0.000 0.000 0.295 68 T C 1.051 175.857 174.700 0.177 0.000 1.024 68 T CA 0.421 62.654 62.100 0.222 0.000 1.018 68 T CB 0.623 69.559 68.868 0.112 0.000 1.002 68 T HN 1.340 nan 8.240 nan 0.000 0.532 69 T N -3.491 111.183 114.554 0.199 0.000 3.009 69 T HA 0.308 4.658 4.350 0.000 0.000 0.267 69 T C -0.032 174.808 174.700 0.234 0.000 0.942 69 T CA -0.438 61.793 62.100 0.219 0.000 0.883 69 T CB 0.355 69.386 68.868 0.273 0.000 1.192 69 T HN 0.560 nan 8.240 nan 0.000 0.524 70 E N 1.285 121.602 120.200 0.195 0.000 2.248 70 E HA 0.238 4.588 4.350 0.000 0.000 0.267 70 E C 0.494 177.131 176.600 0.062 0.000 0.877 70 E CA -0.844 55.678 56.400 0.204 0.000 0.759 70 E CB 1.226 31.034 29.700 0.180 0.000 1.182 70 E HN 0.384 nan 8.360 nan 0.000 0.418 71 W N 4.189 125.566 121.300 0.129 0.000 2.303 71 W HA -0.211 4.449 4.660 0.000 0.000 0.287 71 W C 0.467 177.013 176.519 0.045 0.000 1.213 71 W CA 1.512 58.907 57.345 0.084 0.000 1.203 71 W CB -0.655 28.862 29.460 0.095 0.000 1.136 71 W HN 0.390 nan 8.180 nan 0.000 0.547 72 N N 0.324 118.364 118.700 -1.099 0.000 2.282 72 N HA -0.029 4.711 4.740 0.000 0.000 0.240 72 N C 0.460 175.585 175.510 -0.642 0.000 1.182 72 N CA 0.080 52.498 53.050 -1.054 0.000 0.874 72 N CB -0.702 36.648 38.487 -1.895 0.000 1.126 72 N HN -0.121 nan 8.380 nan 0.000 0.516 73 D N 1.572 121.646 120.400 -0.543 0.000 2.149 73 D HA -0.151 4.489 4.640 0.000 0.000 0.198 73 D C 1.278 176.842 176.300 -1.226 0.000 0.990 73 D CA 1.129 54.656 54.000 -0.788 0.000 0.839 73 D CB 0.251 40.570 40.800 -0.803 0.000 0.948 73 D HN 0.529 nan 8.370 nan 0.000 0.460 74 E N -0.115 119.575 120.200 -0.850 0.000 2.058 74 E HA -0.131 4.219 4.350 0.000 0.000 0.194 74 E C 2.053 178.447 176.600 -0.342 0.000 0.997 74 E CA 1.356 57.376 56.400 -0.634 0.000 0.801 74 E CB -0.031 29.527 29.700 -0.236 0.000 0.746 74 E HN 0.193 nan 8.360 nan 0.000 0.450 75 T N 1.511 115.894 114.554 -0.284 0.000 2.737 75 T HA -0.102 4.249 4.350 0.000 0.000 0.265 75 T C 1.962 176.571 174.700 -0.152 0.000 1.038 75 T CA 0.815 62.812 62.100 -0.170 0.000 1.144 75 T CB -0.178 68.588 68.868 -0.170 0.000 0.866 75 T HN 0.080 nan 8.240 nan 0.000 0.434 76 L N -0.441 120.655 121.223 -0.212 0.000 2.093 76 L HA -0.069 4.271 4.340 0.000 0.000 0.208 76 L C 2.404 179.278 176.870 0.006 0.000 1.085 76 L CA 1.440 56.238 54.840 -0.069 0.000 0.755 76 L CB -0.723 41.353 42.059 0.028 0.000 0.904 76 L HN 0.399 nan 8.230 nan 0.000 0.435 77 Y N 0.134 120.268 120.300 -0.278 0.000 2.128 77 Y HA -0.384 4.166 4.550 0.000 0.000 0.284 77 Y C 2.974 178.739 175.900 -0.225 0.000 1.154 77 Y CA 0.971 58.842 58.100 -0.381 0.000 1.149 77 Y CB -0.157 38.005 38.460 -0.496 0.000 0.976 77 Y HN 0.250 nan 8.280 nan 0.000 0.505 78 Q N 1.225 121.044 119.800 0.032 0.000 2.061 78 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 78 Q C 1.585 177.572 176.000 -0.023 0.000 0.984 78 Q CA 2.171 57.974 55.803 -0.000 0.000 0.846 78 Q CB -0.336 28.406 28.738 0.008 0.000 0.902 78 Q HN 0.487 nan 8.270 nan 0.000 0.421 79 E N -0.673 119.523 120.200 -0.006 0.000 2.051 79 E HA -0.172 4.179 4.350 0.000 0.000 0.192 79 E C 1.753 178.350 176.600 -0.005 0.000 0.991 79 E CA 1.101 57.495 56.400 -0.011 0.000 0.799 79 E CB -0.370 29.329 29.700 -0.002 0.000 0.748 79 E HN 0.368 nan 8.360 nan 0.000 0.449 80 F N 2.155 122.010 119.950 -0.159 0.000 2.025 80 F HA -0.258 4.269 4.527 0.000 0.000 0.297 80 F C 1.726 177.394 175.800 -0.220 0.000 1.132 80 F CA 2.153 60.034 58.000 -0.199 0.000 1.191 80 F CB -0.315 38.576 39.000 -0.181 0.000 0.963 80 F HN -0.065 nan 8.300 nan 0.000 0.481 81 N N -0.698 117.938 118.700 -0.107 0.000 2.459 81 N HA -0.022 4.719 4.740 0.000 0.000 0.181 81 N C 1.887 177.287 175.510 -0.183 0.000 1.046 81 N CA 0.535 53.444 53.050 -0.234 0.000 0.904 81 N CB -0.408 37.877 38.487 -0.336 0.000 0.964 81 N HN 0.420 nan 8.380 nan 0.000 0.444 82 G N 0.965 109.683 108.800 -0.136 0.000 2.471 82 G HA2 -0.160 3.800 3.960 0.000 0.000 0.219 82 G HA3 -0.160 3.800 3.960 0.000 0.000 0.219 82 G C 1.333 176.159 174.900 -0.123 0.000 1.125 82 G CA 0.258 45.293 45.100 -0.109 0.000 0.775 82 G HN 0.212 nan 8.290 nan 0.000 0.548 83 L N -0.215 120.910 121.223 -0.163 0.000 2.265 83 L HA -0.052 4.288 4.340 0.000 0.000 0.215 83 L C 2.744 179.520 176.870 -0.155 0.000 1.117 83 L CA 0.921 55.660 54.840 -0.168 0.000 0.782 83 L CB -0.259 41.660 42.059 -0.233 0.000 0.914 83 L HN 0.197 nan 8.230 nan 0.000 0.441 84 K N -0.108 120.194 120.400 -0.162 0.000 2.280 84 K HA -0.128 4.192 4.320 0.000 0.000 0.202 84 K C 1.983 178.520 176.600 -0.106 0.000 1.047 84 K CA 0.670 56.874 56.287 -0.139 0.000 0.942 84 K CB 0.067 32.484 32.500 -0.138 0.000 0.739 84 K HN 0.188 nan 8.250 nan 0.000 0.457 85 K N 0.348 120.690 120.400 -0.096 0.000 2.148 85 K HA -0.017 4.304 4.320 0.000 0.000 0.204 85 K C 1.780 178.338 176.600 -0.070 0.000 1.050 85 K CA 1.145 57.386 56.287 -0.076 0.000 0.942 85 K CB 0.047 32.506 32.500 -0.068 0.000 0.724 85 K HN 0.269 nan 8.250 nan 0.000 0.446 86 M N -0.073 119.481 119.600 -0.077 0.000 2.502 86 M HA 0.010 4.491 4.480 0.000 0.000 0.243 86 M C 0.286 176.543 176.300 -0.072 0.000 1.130 86 M CA 0.311 55.570 55.300 -0.068 0.000 1.055 86 M CB 0.061 32.621 32.600 -0.067 0.000 1.457 86 M HN -0.103 nan 8.290 nan 0.000 0.488 87 N N 0.188 118.837 118.700 -0.085 0.000 2.839 87 N HA 0.207 4.947 4.740 0.000 0.000 0.230 87 N C -2.585 172.867 175.510 -0.098 0.000 1.388 87 N CA -1.231 51.766 53.050 -0.088 0.000 0.747 87 N CB 1.000 39.426 38.487 -0.100 0.000 1.411 87 N HN -0.253 nan 8.380 nan 0.000 0.556 88 P HA -0.122 nan 4.420 nan 0.000 0.218 88 P C 0.939 178.184 177.300 -0.092 0.000 1.146 88 P CA 1.073 64.123 63.100 -0.082 0.000 0.813 88 P CB 0.409 32.070 31.700 -0.065 0.000 0.778 89 K N -1.062 119.281 120.400 -0.095 0.000 2.217 89 K HA -0.007 4.313 4.320 0.000 0.000 0.202 89 K C 0.918 177.425 176.600 -0.156 0.000 1.051 89 K CA 0.116 56.338 56.287 -0.108 0.000 0.952 89 K CB -0.886 31.558 32.500 -0.094 0.000 0.736 89 K HN 0.197 nan 8.250 nan 0.000 0.453 90 L N 2.508 123.633 121.223 -0.163 0.000 2.540 90 L HA -0.029 4.312 4.340 0.000 0.000 0.276 90 L C -0.223 176.514 176.870 -0.221 0.000 1.212 90 L CA 0.723 55.439 54.840 -0.207 0.000 0.893 90 L CB 0.314 42.257 42.059 -0.193 0.000 1.138 90 L HN -0.166 nan 8.230 nan 0.000 0.491 91 K N 3.470 123.689 120.400 -0.301 0.000 2.244 91 K HA 0.504 4.824 4.320 0.000 0.000 0.260 91 K C -0.512 176.055 176.600 -0.056 0.000 0.951 91 K CA -0.401 55.759 56.287 -0.212 0.000 0.826 91 K CB 1.696 33.988 32.500 -0.346 0.000 1.108 91 K HN 0.791 nan 8.250 nan 0.000 0.433 92 T N 0.327 114.917 114.554 0.060 0.000 2.856 92 T HA 0.767 5.117 4.350 0.000 0.000 0.283 92 T C -0.292 174.658 174.700 0.417 0.000 1.008 92 T CA -0.816 61.428 62.100 0.241 0.000 0.997 92 T CB 1.015 70.005 68.868 0.205 0.000 0.992 92 T HN 0.195 nan 8.240 nan 0.000 0.454 93 L N 1.841 123.359 121.223 0.490 0.000 2.327 93 L HA 0.755 5.095 4.340 0.000 0.000 0.258 93 L C -1.029 175.942 176.870 0.167 0.000 1.024 93 L CA -1.107 53.934 54.840 0.335 0.000 0.825 93 L CB 1.909 44.114 42.059 0.244 0.000 1.386 93 L HN 0.694 nan 8.230 nan 0.000 0.417 94 L N 1.542 122.597 121.223 -0.281 0.000 2.313 94 L HA 0.887 5.227 4.340 0.000 0.000 0.283 94 L C -0.445 176.388 176.870 -0.062 0.000 1.013 94 L CA -0.503 54.020 54.840 -0.529 0.000 0.816 94 L CB 1.329 42.612 42.059 -1.293 0.000 1.236 94 L HN 0.683 nan 8.230 nan 0.000 0.419 95 A N 6.533 129.449 122.820 0.159 0.000 2.252 95 A HA 0.527 4.847 4.320 0.000 0.000 0.309 95 A C -0.407 177.412 177.584 0.391 0.000 1.285 95 A CA -0.438 51.813 52.037 0.358 0.000 0.900 95 A CB 0.085 19.441 19.000 0.594 0.000 1.157 95 A HN 0.830 nan 8.150 nan 0.000 0.536 96 I N 3.186 123.920 120.570 0.273 0.000 2.385 96 I HA 0.631 4.801 4.170 0.000 0.000 0.294 96 I C 0.730 176.880 176.117 0.055 0.000 0.988 96 I CA 1.238 62.602 61.300 0.107 0.000 1.265 96 I CB 1.143 39.175 38.000 0.052 0.000 1.388 96 I HN 1.095 nan 8.210 nan 0.000 0.480 97 G N 4.302 112.880 108.800 -0.369 0.000 2.456 97 G HA2 0.330 4.290 3.960 0.000 0.000 0.204 97 G HA3 0.330 4.290 3.960 0.000 0.000 0.204 97 G C 0.077 174.508 174.900 -0.781 0.000 1.193 97 G CA -0.235 44.604 45.100 -0.434 0.000 1.220 97 G HN 1.902 nan 8.290 nan 0.000 0.565 98 G N -2.258 106.034 108.800 -0.847 0.000 2.603 98 G HA2 0.139 4.099 3.960 0.000 0.000 0.686 98 G HA3 0.139 4.099 3.960 0.000 0.000 0.686 98 G C 0.650 175.303 174.900 -0.412 0.000 1.286 98 G CA 0.482 44.807 45.100 -1.292 0.000 0.871 98 G HN 1.897 nan 8.290 nan 0.000 0.568 99 W N 0.529 121.601 121.300 -0.379 0.000 2.378 99 W HA -0.106 4.554 4.660 0.000 0.000 0.313 99 W C 2.288 178.708 176.519 -0.164 0.000 1.197 99 W CA 2.023 59.227 57.345 -0.235 0.000 1.304 99 W CB -0.377 28.976 29.460 -0.178 0.000 1.148 99 W HN 0.769 nan 8.180 nan 0.000 0.494 100 N N 0.073 118.750 118.700 -0.039 0.000 2.094 100 N HA -0.279 4.461 4.740 0.000 0.000 0.191 100 N C 1.795 177.197 175.510 -0.179 0.000 1.023 100 N CA 1.770 54.753 53.050 -0.112 0.000 0.857 100 N CB -0.891 37.565 38.487 -0.052 0.000 1.013 100 N HN 0.005 nan 8.380 nan 0.000 0.426 101 F N 1.441 121.224 119.950 -0.278 0.000 2.147 101 F HA -0.146 4.381 4.527 0.000 0.000 0.301 101 F C 1.483 177.104 175.800 -0.299 0.000 1.084 101 F CA 1.625 59.465 58.000 -0.266 0.000 1.268 101 F CB -0.526 38.314 39.000 -0.267 0.000 1.009 101 F HN 0.140 nan 8.300 nan 0.000 0.486 102 G N -1.127 107.464 108.800 -0.349 0.000 2.698 102 G HA2 -0.227 3.733 3.960 0.000 0.000 0.225 102 G HA3 -0.227 3.733 3.960 0.000 0.000 0.225 102 G C 0.473 175.208 174.900 -0.274 0.000 1.345 102 G CA 0.219 45.059 45.100 -0.433 0.000 0.871 102 G HN 0.751 nan 8.290 nan 0.000 0.540 103 T N -3.441 110.960 114.554 -0.255 0.000 3.000 103 T HA 0.220 4.570 4.350 0.000 0.000 0.248 103 T C 1.962 176.512 174.700 -0.249 0.000 1.034 103 T CA 1.432 63.440 62.100 -0.154 0.000 1.060 103 T CB 0.188 69.100 68.868 0.074 0.000 0.983 103 T HN 0.703 nan 8.240 nan 0.000 0.482 104 Q N 2.152 121.787 119.800 -0.275 0.000 2.062 104 Q HA -0.103 4.238 4.340 0.000 0.000 0.209 104 Q C 2.147 177.960 176.000 -0.312 0.000 0.996 104 Q CA 1.949 57.599 55.803 -0.255 0.000 0.859 104 Q CB -0.392 28.195 28.738 -0.251 0.000 0.920 104 Q HN 0.576 nan 8.270 nan 0.000 0.415 105 K N -1.106 119.023 120.400 -0.451 0.000 2.147 105 K HA -0.132 4.188 4.320 0.000 0.000 0.205 105 K C 2.047 178.369 176.600 -0.463 0.000 1.049 105 K CA 1.232 57.246 56.287 -0.454 0.000 0.936 105 K CB -0.235 31.960 32.500 -0.509 0.000 0.722 105 K HN 0.233 nan 8.250 nan 0.000 0.446 106 F N 1.220 120.840 119.950 -0.548 0.000 2.113 106 F HA -0.185 4.343 4.527 0.000 0.000 0.297 106 F C 2.658 178.045 175.800 -0.689 0.000 1.103 106 F CA 1.199 58.667 58.000 -0.887 0.000 1.248 106 F CB -0.458 37.327 39.000 -2.025 0.000 0.999 106 F HN -0.011 nan 8.300 nan 0.000 0.475 107 T N -0.506 113.847 114.554 -0.335 0.000 2.635 107 T HA -0.220 4.130 4.350 0.000 0.000 0.267 107 T C 1.418 176.104 174.700 -0.024 0.000 1.040 107 T CA 1.815 63.875 62.100 -0.067 0.000 1.156 107 T CB -0.413 68.447 68.868 -0.013 0.000 0.863 107 T HN 0.188 nan 8.240 nan 0.000 0.430 108 D N 0.666 121.028 120.400 -0.064 0.000 2.178 108 D HA -0.025 4.615 4.640 0.000 0.000 0.202 108 D C 2.056 178.416 176.300 0.100 0.000 0.974 108 D CA 0.553 54.560 54.000 0.012 0.000 0.841 108 D CB -0.319 40.475 40.800 -0.010 0.000 0.953 108 D HN 0.245 nan 8.370 nan 0.000 0.478 109 M N 1.421 121.059 119.600 0.064 0.000 2.132 109 M HA -0.116 4.365 4.480 0.000 0.000 0.263 109 M C 1.899 178.249 176.300 0.083 0.000 1.065 109 M CA 1.285 56.698 55.300 0.188 0.000 1.122 109 M CB -0.126 32.466 32.600 -0.014 0.000 1.365 109 M HN -0.025 nan 8.290 nan 0.000 0.411 110 V N -1.632 118.317 119.914 0.059 0.000 3.573 110 V HA 0.224 4.344 4.120 0.000 0.000 0.270 110 V C 2.151 178.296 176.094 0.084 0.000 1.221 110 V CA 0.889 63.246 62.300 0.096 0.000 1.163 110 V CB -1.845 30.091 31.823 0.189 0.000 0.847 110 V HN 0.397 nan 8.190 nan 0.000 0.468 111 A N 1.393 124.251 122.820 0.065 0.000 2.014 111 A HA 0.163 4.483 4.320 0.000 0.000 0.218 111 A C 1.488 179.088 177.584 0.027 0.000 1.163 111 A CA 1.491 53.557 52.037 0.049 0.000 0.652 111 A CB -0.479 18.545 19.000 0.041 0.000 0.808 111 A HN 0.847 nan 8.150 nan 0.000 0.449 112 T N -5.794 108.766 114.554 0.011 0.000 2.906 112 T HA 0.647 4.997 4.350 0.000 0.000 0.295 112 T C 0.730 175.427 174.700 -0.004 0.000 1.061 112 T CA -0.055 62.041 62.100 -0.007 0.000 1.000 112 T CB 1.745 70.592 68.868 -0.035 0.000 1.103 112 T HN 0.483 nan 8.240 nan 0.000 0.486 113 A N 1.945 124.764 122.820 -0.002 0.000 2.015 113 A HA -0.018 4.302 4.320 0.000 0.000 0.219 113 A C 2.134 179.715 177.584 -0.005 0.000 1.163 113 A CA 1.859 53.898 52.037 0.003 0.000 0.646 113 A CB -1.237 17.764 19.000 0.002 0.000 0.806 113 A HN 0.924 nan 8.150 nan 0.000 0.448 114 N N 0.266 118.951 118.700 -0.025 0.000 2.142 114 N HA -0.134 4.607 4.740 0.000 0.000 0.186 114 N C 1.468 176.941 175.510 -0.062 0.000 1.023 114 N CA 2.122 55.148 53.050 -0.039 0.000 0.852 114 N CB -0.494 37.962 38.487 -0.052 0.000 0.998 114 N HN 0.659 nan 8.380 nan 0.000 0.424 115 N N -0.685 117.950 118.700 -0.108 0.000 2.216 115 N HA 0.013 4.753 4.740 0.000 0.000 0.183 115 N C 1.673 177.197 175.510 0.023 0.000 1.017 115 N CA 0.340 53.286 53.050 -0.173 0.000 0.861 115 N CB 0.072 38.343 38.487 -0.361 0.000 0.986 115 N HN 0.208 nan 8.380 nan 0.000 0.428 116 R N 0.751 121.281 120.500 0.050 0.000 2.073 116 R HA -0.141 4.199 4.340 0.000 0.000 0.234 116 R C 2.119 178.498 176.300 0.131 0.000 1.134 116 R CA 1.214 57.389 56.100 0.126 0.000 0.952 116 R CB -0.191 30.159 30.300 0.084 0.000 0.850 116 R HN 0.157 nan 8.270 nan 0.000 0.433 117 Q N -0.041 119.796 119.800 0.061 0.000 2.170 117 Q HA -0.092 4.248 4.340 0.000 0.000 0.203 117 Q C 1.783 177.810 176.000 0.046 0.000 0.976 117 Q CA 1.863 57.691 55.803 0.041 0.000 0.858 117 Q CB -0.166 28.582 28.738 0.018 0.000 0.907 117 Q HN 0.226 nan 8.270 nan 0.000 0.433 118 T N 0.008 114.595 114.554 0.056 0.000 2.708 118 T HA -0.135 4.215 4.350 0.000 0.000 0.266 118 T C 1.278 176.035 174.700 0.096 0.000 1.037 118 T CA 1.301 63.439 62.100 0.064 0.000 1.146 118 T CB -0.490 68.411 68.868 0.056 0.000 0.865 118 T HN 0.374 nan 8.240 nan 0.000 0.435 119 F N 1.803 121.772 119.950 0.033 0.000 2.134 119 F HA -0.094 4.434 4.527 0.000 0.000 0.299 119 F C 2.213 178.032 175.800 0.031 0.000 1.097 119 F CA 0.678 58.696 58.000 0.031 0.000 1.264 119 F CB -0.693 38.326 39.000 0.032 0.000 1.001 119 F HN -0.096 nan 8.300 nan 0.000 0.479 120 V N 1.063 120.900 119.914 -0.129 0.000 2.295 120 V HA -0.336 3.785 4.120 0.000 0.000 0.246 120 V C 2.256 178.269 176.094 -0.136 0.000 1.049 120 V CA 2.236 64.425 62.300 -0.186 0.000 1.024 120 V CB -0.823 30.973 31.823 -0.046 0.000 0.648 120 V HN 0.365 nan 8.190 nan 0.000 0.447 121 N N 0.661 119.324 118.700 -0.061 0.000 2.166 121 N HA -0.137 4.604 4.740 0.000 0.000 0.186 121 N C 2.151 177.645 175.510 -0.027 0.000 1.019 121 N CA 1.830 54.869 53.050 -0.018 0.000 0.856 121 N CB -0.475 38.015 38.487 0.006 0.000 0.993 121 N HN 0.660 nan 8.380 nan 0.000 0.426 122 S N 0.489 116.144 115.700 -0.074 0.000 2.383 122 S HA 0.043 4.513 4.470 0.000 0.000 0.227 122 S C 2.158 176.725 174.600 -0.054 0.000 1.026 122 S CA 0.973 59.150 58.200 -0.038 0.000 0.981 122 S CB -0.384 62.787 63.200 -0.049 0.000 0.818 122 S HN 0.315 nan 8.310 nan 0.000 0.472 123 A N 2.330 124.996 122.820 -0.257 0.000 1.865 123 A HA 0.020 4.341 4.320 0.000 0.000 0.217 123 A C 2.252 179.862 177.584 0.044 0.000 1.191 123 A CA 1.623 53.542 52.037 -0.197 0.000 0.623 123 A CB -1.022 17.745 19.000 -0.389 0.000 0.826 123 A HN 0.572 nan 8.150 nan 0.000 0.444 124 I N -0.991 119.620 120.570 0.068 0.000 2.118 124 I HA -0.323 3.848 4.170 0.000 0.000 0.241 124 I C 2.801 178.955 176.117 0.061 0.000 1.070 124 I CA 2.072 63.422 61.300 0.084 0.000 1.327 124 I CB -0.338 37.723 38.000 0.102 0.000 1.034 124 I HN 0.429 nan 8.210 nan 0.000 0.405 125 R N 0.407 120.948 120.500 0.068 0.000 2.073 125 R HA -0.229 4.111 4.340 0.000 0.000 0.234 125 R C 2.449 178.797 176.300 0.080 0.000 1.134 125 R CA 1.777 57.909 56.100 0.054 0.000 0.952 125 R CB -0.444 29.890 30.300 0.057 0.000 0.850 125 R HN 0.180 nan 8.270 nan 0.000 0.433 126 F N 1.274 121.228 119.950 0.006 0.000 2.046 126 F HA -0.211 4.316 4.527 0.000 0.000 0.297 126 F C 2.051 177.932 175.800 0.135 0.000 1.123 126 F CA 1.782 59.838 58.000 0.093 0.000 1.199 126 F CB -0.350 38.714 39.000 0.106 0.000 0.972 126 F HN -0.017 nan 8.300 nan 0.000 0.474 127 L N -0.363 121.049 121.223 0.315 0.000 1.990 127 L HA -0.276 4.064 4.340 0.000 0.000 0.213 127 L C 2.675 179.626 176.870 0.134 0.000 1.072 127 L CA 1.315 56.302 54.840 0.245 0.000 0.755 127 L CB -0.764 41.360 42.059 0.107 0.000 0.889 127 L HN 0.054 nan 8.230 nan 0.000 0.432 128 R N 0.347 120.864 120.500 0.029 0.000 2.120 128 R HA -0.158 4.182 4.340 0.000 0.000 0.234 128 R C 2.111 178.350 176.300 -0.101 0.000 1.123 128 R CA 1.118 57.197 56.100 -0.035 0.000 0.975 128 R CB -0.564 29.709 30.300 -0.046 0.000 0.866 128 R HN 0.420 nan 8.270 nan 0.000 0.446 129 K N -0.078 120.211 120.400 -0.185 0.000 2.057 129 K HA -0.146 4.175 4.320 0.000 0.000 0.207 129 K C 1.080 177.375 176.600 -0.509 0.000 1.049 129 K CA 1.451 57.491 56.287 -0.411 0.000 0.931 129 K CB -0.020 32.087 32.500 -0.656 0.000 0.714 129 K HN 0.195 nan 8.250 nan 0.000 0.440 130 Y N 0.087 120.314 120.300 -0.121 0.000 2.457 130 Y HA 0.213 4.763 4.550 0.000 0.000 0.263 130 Y C 0.286 176.043 175.900 -0.239 0.000 1.164 130 Y CA -0.175 57.835 58.100 -0.150 0.000 1.274 130 Y CB 0.857 39.245 38.460 -0.121 0.000 1.097 130 Y HN -0.070 nan 8.280 nan 0.000 0.523 131 S N 0.250 115.907 115.700 -0.072 0.000 3.929 131 S HA -0.189 4.281 4.470 0.000 0.000 0.351 131 S C -0.452 174.045 174.600 -0.172 0.000 1.021 131 S CA -0.125 58.005 58.200 -0.116 0.000 1.049 131 S CB -1.959 61.157 63.200 -0.139 0.000 0.872 131 S HN 0.326 nan 8.310 nan 0.000 0.479 132 F N 1.306 121.238 119.950 -0.030 0.000 2.377 132 F HA 0.381 4.908 4.527 0.000 0.000 0.328 132 F C 1.549 177.330 175.800 -0.033 0.000 1.094 132 F CA -0.695 57.294 58.000 -0.018 0.000 1.093 132 F CB 0.673 39.654 39.000 -0.032 0.000 1.214 132 F HN 0.049 nan 8.300 nan 0.000 0.518 133 D N 0.997 121.520 120.400 0.206 0.000 2.350 133 D HA 0.236 4.876 4.640 0.000 0.000 0.213 133 D C 0.754 177.091 176.300 0.060 0.000 1.031 133 D CA 0.536 54.589 54.000 0.088 0.000 0.861 133 D CB 0.680 41.524 40.800 0.074 0.000 0.926 133 D HN 0.656 nan 8.370 nan 0.000 0.520 134 G N 0.264 109.127 108.800 0.104 0.000 2.340 134 G HA2 0.390 4.350 3.960 0.000 0.000 0.299 134 G HA3 0.390 4.350 3.960 0.000 0.000 0.299 134 G C -2.309 172.627 174.900 0.061 0.000 1.291 134 G CA -0.753 44.363 45.100 0.027 0.000 0.841 134 G HN 0.045 nan 8.290 nan 0.000 0.500 135 L N 0.510 121.807 121.223 0.123 0.000 2.385 135 L HA 0.778 5.118 4.340 0.000 0.000 0.273 135 L C -1.354 175.610 176.870 0.157 0.000 0.990 135 L CA -0.606 54.325 54.840 0.151 0.000 0.821 135 L CB 2.086 44.309 42.059 0.274 0.000 1.279 135 L HN 0.595 nan 8.230 nan 0.000 0.412 136 D N 4.016 124.511 120.400 0.159 0.000 2.256 136 D HA 0.393 5.033 4.640 0.000 0.000 0.240 136 D C -1.063 175.394 176.300 0.261 0.000 1.062 136 D CA -0.108 54.004 54.000 0.187 0.000 0.832 136 D CB 1.037 41.983 40.800 0.244 0.000 1.135 136 D HN 0.526 nan 8.370 nan 0.000 0.484 137 L N 3.720 125.097 121.223 0.257 0.000 2.261 137 L HA 0.340 4.680 4.340 0.000 0.000 0.289 137 L C -0.274 176.763 176.870 0.277 0.000 1.059 137 L CA -0.315 54.708 54.840 0.304 0.000 0.816 137 L CB 0.952 43.216 42.059 0.342 0.000 1.191 137 L HN 0.401 nan 8.230 nan 0.000 0.431 138 D N 2.298 122.850 120.400 0.253 0.000 3.008 138 D HA 0.063 4.704 4.640 0.000 0.000 0.312 138 D C -0.445 175.847 176.300 -0.013 0.000 1.361 138 D CA -0.302 53.788 54.000 0.152 0.000 0.858 138 D CB 0.285 41.245 40.800 0.267 0.000 1.098 138 D HN 0.308 nan 8.370 nan 0.000 0.482 139 W N 2.191 123.223 121.300 -0.446 0.000 2.368 139 W HA 0.235 4.895 4.660 0.000 0.000 0.316 139 W C -0.472 175.650 176.519 -0.663 0.000 1.375 139 W CA -0.539 56.292 57.345 -0.856 0.000 1.261 139 W CB 0.252 28.829 29.460 -1.472 0.000 1.298 139 W HN 0.073 nan 8.180 nan 0.000 0.539 140 E N 6.654 126.728 120.200 -0.211 0.000 2.489 140 E HA 0.224 4.575 4.350 0.000 0.000 0.232 140 E C -1.540 174.729 176.600 -0.553 0.000 0.990 140 E CA -0.357 55.387 56.400 -1.093 0.000 0.768 140 E CB 0.825 29.869 29.700 -1.093 0.000 1.270 140 E HN 0.286 nan 8.360 nan 0.000 0.423 141 Y N 0.139 120.341 120.300 -0.164 0.000 2.609 141 Y HA 0.305 4.856 4.550 0.000 0.000 0.336 141 Y C -2.518 172.922 175.900 -0.767 0.000 1.129 141 Y CA -2.825 54.976 58.100 -0.497 0.000 1.040 141 Y CB 1.370 39.528 38.460 -0.503 0.000 1.310 141 Y HN 0.266 nan 8.280 nan 0.000 0.460 142 P HA 0.164 nan 4.420 nan 0.000 0.267 142 P C 0.657 177.599 177.300 -0.597 0.000 1.205 142 P CA 1.561 63.847 63.100 -1.357 0.000 0.765 142 P CB 0.528 31.092 31.700 -1.892 0.000 0.828 143 G N 1.241 109.878 108.800 -0.272 0.000 2.179 143 G HA2 -0.205 3.755 3.960 0.000 0.000 0.260 143 G HA3 -0.205 3.755 3.960 0.000 0.000 0.260 143 G C 0.324 175.201 174.900 -0.039 0.000 0.977 143 G CA 0.292 45.309 45.100 -0.138 0.000 0.641 143 G HN 0.621 nan 8.290 nan 0.000 0.533 144 S N -1.250 114.444 115.700 -0.010 0.000 2.794 144 S HA 0.635 5.105 4.470 0.000 0.000 0.299 144 S C -0.138 174.503 174.600 0.069 0.000 1.179 144 S CA -0.179 58.069 58.200 0.080 0.000 0.838 144 S CB 1.354 64.658 63.200 0.172 0.000 1.206 144 S HN 0.545 nan 8.310 nan 0.000 0.523 145 Q N 0.189 120.044 119.800 0.091 0.000 2.416 145 Q HA -0.236 4.104 4.340 0.000 0.000 0.319 145 Q C 0.889 176.873 176.000 -0.026 0.000 1.318 145 Q CA 1.277 57.084 55.803 0.007 0.000 0.915 145 Q CB -2.057 26.610 28.738 -0.120 0.000 1.184 145 Q HN 1.506 nan 8.270 nan 0.000 0.444 146 G N -1.239 107.564 108.800 0.006 0.000 2.217 146 G HA2 -0.331 3.629 3.960 0.000 0.000 0.246 146 G HA3 -0.331 3.629 3.960 0.000 0.000 0.246 146 G C 0.143 175.055 174.900 0.021 0.000 0.990 146 G CA 0.537 45.633 45.100 -0.006 0.000 0.627 146 G HN 0.842 nan 8.290 nan 0.000 0.522 147 S N 2.223 117.961 115.700 0.062 0.000 2.499 147 S HA 0.598 5.069 4.470 0.000 0.000 0.275 147 S C -1.893 172.749 174.600 0.070 0.000 1.257 147 S CA -0.850 57.422 58.200 0.121 0.000 1.050 147 S CB 1.072 64.424 63.200 0.254 0.000 0.937 147 S HN 0.186 nan 8.310 nan 0.000 0.490 148 P HA 0.165 nan 4.420 nan 0.000 0.269 148 P C 0.176 177.486 177.300 0.017 0.000 1.209 148 P CA -0.150 62.972 63.100 0.037 0.000 0.776 148 P CB 0.452 32.177 31.700 0.042 0.000 0.876 149 A N 2.803 125.623 122.820 -0.001 0.000 2.125 149 A HA -0.137 4.183 4.320 0.000 0.000 0.219 149 A C 1.753 179.323 177.584 -0.023 0.000 1.156 149 A CA 1.815 53.837 52.037 -0.025 0.000 0.671 149 A CB -1.568 17.420 19.000 -0.020 0.000 0.794 149 A HN 0.530 nan 8.150 nan 0.000 0.459 150 V N -2.658 117.257 119.914 0.002 0.000 2.913 150 V HA -0.136 3.984 4.120 0.000 0.000 0.260 150 V C 1.388 177.496 176.094 0.023 0.000 1.098 150 V CA 2.013 64.320 62.300 0.013 0.000 1.121 150 V CB -0.715 31.124 31.823 0.027 0.000 0.714 150 V HN 0.346 nan 8.190 nan 0.000 0.487 151 D N 0.768 121.185 120.400 0.028 0.000 2.350 151 D HA -0.095 4.545 4.640 0.000 0.000 0.216 151 D C 1.967 178.213 176.300 -0.090 0.000 0.968 151 D CA 1.199 55.229 54.000 0.050 0.000 0.894 151 D CB -0.010 40.866 40.800 0.127 0.000 0.909 151 D HN 0.648 nan 8.370 nan 0.000 0.520 152 K N 0.971 121.299 120.400 -0.120 0.000 2.002 152 K HA -0.135 4.186 4.320 0.000 0.000 0.209 152 K C 1.691 178.265 176.600 -0.044 0.000 1.048 152 K CA 1.151 57.343 56.287 -0.159 0.000 0.930 152 K CB 0.173 32.596 32.500 -0.128 0.000 0.714 152 K HN 0.043 nan 8.250 nan 0.000 0.438 153 E N -0.109 120.085 120.200 -0.009 0.000 2.158 153 E HA -0.097 4.253 4.350 0.000 0.000 0.191 153 E C 2.142 178.766 176.600 0.039 0.000 0.982 153 E CA 0.585 56.995 56.400 0.016 0.000 0.823 153 E CB 0.135 29.841 29.700 0.010 0.000 0.766 153 E HN 0.274 nan 8.360 nan 0.000 0.468 154 R N 0.007 120.545 120.500 0.064 0.000 2.148 154 R HA -0.111 4.229 4.340 0.000 0.000 0.227 154 R C 2.140 178.522 176.300 0.137 0.000 1.103 154 R CA 0.921 57.082 56.100 0.102 0.000 0.983 154 R CB -0.261 30.126 30.300 0.145 0.000 0.874 154 R HN 0.154 nan 8.270 nan 0.000 0.451 155 F N 1.585 121.510 119.950 -0.041 0.000 2.146 155 F HA -0.163 4.365 4.527 0.000 0.000 0.298 155 F C 2.050 177.834 175.800 -0.027 0.000 1.096 155 F CA 1.564 59.518 58.000 -0.076 0.000 1.275 155 F CB -0.436 38.333 39.000 -0.384 0.000 1.008 155 F HN -0.160 nan 8.300 nan 0.000 0.480 156 T N -0.437 114.088 114.554 -0.048 0.000 2.684 156 T HA -0.199 4.152 4.350 0.000 0.000 0.267 156 T C 1.878 176.501 174.700 -0.129 0.000 1.036 156 T CA 2.182 64.220 62.100 -0.103 0.000 1.148 156 T CB -0.697 68.171 68.868 0.001 0.000 0.863 156 T HN 0.304 nan 8.240 nan 0.000 0.436 157 T N 2.246 116.762 114.554 -0.063 0.000 2.788 157 T HA -0.032 4.318 4.350 0.000 0.000 0.268 157 T C 1.863 176.523 174.700 -0.067 0.000 1.044 157 T CA 0.762 62.836 62.100 -0.044 0.000 1.139 157 T CB -0.407 68.460 68.868 -0.001 0.000 0.867 157 T HN 0.130 nan 8.240 nan 0.000 0.454 158 L N 1.406 122.578 121.223 -0.086 0.000 2.017 158 L HA -0.013 4.327 4.340 0.000 0.000 0.208 158 L C 2.438 179.208 176.870 -0.166 0.000 1.073 158 L CA 1.543 56.339 54.840 -0.074 0.000 0.745 158 L CB -0.930 41.115 42.059 -0.024 0.000 0.894 158 L HN 0.061 nan 8.230 nan 0.000 0.432 159 V N -0.126 119.592 119.914 -0.327 0.000 2.332 159 V HA -0.372 3.748 4.120 0.000 0.000 0.248 159 V C 2.656 178.638 176.094 -0.187 0.000 1.055 159 V CA 2.227 64.347 62.300 -0.301 0.000 1.038 159 V CB -0.724 30.875 31.823 -0.374 0.000 0.651 159 V HN 0.677 nan 8.190 nan 0.000 0.450 160 Q N -0.496 119.218 119.800 -0.143 0.000 2.050 160 Q HA -0.244 4.097 4.340 0.000 0.000 0.202 160 Q C 2.030 177.967 176.000 -0.104 0.000 0.980 160 Q CA 1.999 57.745 55.803 -0.096 0.000 0.840 160 Q CB -0.124 28.577 28.738 -0.062 0.000 0.898 160 Q HN 0.639 nan 8.270 nan 0.000 0.424 161 D N 0.532 120.873 120.400 -0.098 0.000 2.104 161 D HA -0.177 4.463 4.640 0.000 0.000 0.194 161 D C 2.012 178.202 176.300 -0.182 0.000 0.994 161 D CA 1.028 54.972 54.000 -0.093 0.000 0.830 161 D CB -0.259 40.514 40.800 -0.045 0.000 0.959 161 D HN 0.297 nan 8.370 nan 0.000 0.452 162 L N 0.570 121.628 121.223 -0.275 0.000 2.046 162 L HA -0.163 4.178 4.340 0.000 0.000 0.208 162 L C 2.537 178.947 176.870 -0.766 0.000 1.077 162 L CA 1.177 55.638 54.840 -0.632 0.000 0.747 162 L CB -0.396 41.317 42.059 -0.577 0.000 0.896 162 L HN -0.015 nan 8.230 nan 0.000 0.432 163 A N 0.281 122.886 122.820 -0.358 0.000 1.858 163 A HA -0.207 4.114 4.320 0.000 0.000 0.216 163 A C 2.073 179.619 177.584 -0.064 0.000 1.190 163 A CA 1.870 53.816 52.037 -0.151 0.000 0.617 163 A CB -0.591 18.370 19.000 -0.064 0.000 0.827 163 A HN 0.430 nan 8.150 nan 0.000 0.443 164 N N 0.677 119.334 118.700 -0.072 0.000 2.043 164 N HA -0.156 4.584 4.740 0.000 0.000 0.193 164 N C 1.940 177.454 175.510 0.007 0.000 1.037 164 N CA 1.794 54.832 53.050 -0.020 0.000 0.851 164 N CB -0.774 37.699 38.487 -0.024 0.000 1.027 164 N HN 0.467 nan 8.380 nan 0.000 0.422 165 A N 1.144 123.943 122.820 -0.036 0.000 1.908 165 A HA -0.126 4.194 4.320 0.000 0.000 0.218 165 A C 1.961 179.668 177.584 0.205 0.000 1.181 165 A CA 1.148 53.207 52.037 0.037 0.000 0.627 165 A CB -0.812 18.176 19.000 -0.019 0.000 0.818 165 A HN 0.154 nan 8.150 nan 0.000 0.445 166 F N -0.013 119.944 119.950 0.011 0.000 2.171 166 F HA -0.147 4.381 4.527 0.000 0.000 0.300 166 F C 2.517 178.328 175.800 0.018 0.000 1.090 166 F CA 1.355 59.364 58.000 0.015 0.000 1.293 166 F CB -1.232 37.781 39.000 0.021 0.000 1.013 166 F HN 0.399 nan 8.300 nan 0.000 0.486 167 Q N 0.795 120.722 119.800 0.211 0.000 2.030 167 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 167 Q C 2.196 178.250 176.000 0.090 0.000 0.986 167 Q CA 2.121 57.996 55.803 0.121 0.000 0.843 167 Q CB -0.541 28.246 28.738 0.081 0.000 0.904 167 Q HN 0.314 nan 8.270 nan 0.000 0.420 168 Q N 0.189 120.039 119.800 0.084 0.000 2.079 168 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 168 Q C 1.898 177.935 176.000 0.060 0.000 0.974 168 Q CA 1.901 57.740 55.803 0.061 0.000 0.840 168 Q CB -0.413 28.356 28.738 0.051 0.000 0.898 168 Q HN 0.523 nan 8.270 nan 0.000 0.430 169 E N -0.342 119.908 120.200 0.084 0.000 2.209 169 E HA -0.203 4.148 4.350 0.000 0.000 0.196 169 E C 1.567 178.188 176.600 0.034 0.000 0.993 169 E CA 1.161 57.598 56.400 0.062 0.000 0.819 169 E CB -0.137 29.615 29.700 0.087 0.000 0.745 169 E HN 0.431 nan 8.360 nan 0.000 0.477 170 A N 0.916 123.760 122.820 0.040 0.000 1.933 170 A HA -0.219 4.101 4.320 0.000 0.000 0.218 170 A C 2.113 179.707 177.584 0.017 0.000 1.175 170 A CA 1.631 53.681 52.037 0.021 0.000 0.628 170 A CB -0.395 18.624 19.000 0.031 0.000 0.814 170 A HN 0.355 nan 8.150 nan 0.000 0.444 171 Q N -0.613 119.201 119.800 0.023 0.000 2.137 171 Q HA -0.086 4.255 4.340 0.000 0.000 0.198 171 Q C 2.142 178.149 176.000 0.012 0.000 0.960 171 Q CA 1.631 57.445 55.803 0.017 0.000 0.847 171 Q CB -0.544 28.206 28.738 0.020 0.000 0.915 171 Q HN 0.826 nan 8.270 nan 0.000 0.448 172 T N -1.210 113.353 114.554 0.015 0.000 2.995 172 T HA -0.064 4.286 4.350 0.000 0.000 0.269 172 T C 2.022 176.725 174.700 0.005 0.000 1.091 172 T CA 1.243 63.349 62.100 0.011 0.000 1.128 172 T CB -0.077 68.800 68.868 0.016 0.000 0.891 172 T HN 0.296 nan 8.240 nan 0.000 0.492 173 S N -0.048 115.653 115.700 0.002 0.000 2.539 173 S HA 0.490 4.960 4.470 0.000 0.000 0.226 173 S C 1.946 176.540 174.600 -0.009 0.000 1.054 173 S CA 0.494 58.690 58.200 -0.007 0.000 0.910 173 S CB -0.281 62.911 63.200 -0.012 0.000 0.818 173 S HN 1.190 nan 8.310 nan 0.000 0.490 174 G N 1.469 110.265 108.800 -0.006 0.000 2.143 174 G HA2 -0.238 3.722 3.960 0.000 0.000 0.248 174 G HA3 -0.238 3.722 3.960 0.000 0.000 0.248 174 G C -0.084 174.809 174.900 -0.012 0.000 0.991 174 G CA 0.496 45.591 45.100 -0.007 0.000 0.689 174 G HN 0.614 nan 8.290 nan 0.000 0.522 175 K N -0.040 120.351 120.400 -0.016 0.000 2.211 175 K HA 0.478 4.799 4.320 0.000 0.000 0.237 175 K C 0.208 176.796 176.600 -0.020 0.000 1.002 175 K CA -0.969 55.304 56.287 -0.023 0.000 0.885 175 K CB 0.947 33.426 32.500 -0.034 0.000 1.136 175 K HN 0.083 nan 8.250 nan 0.000 0.448 176 E N 2.142 122.328 120.200 -0.023 0.000 2.414 176 E HA -0.064 4.286 4.350 0.000 0.000 0.263 176 E C -0.033 176.552 176.600 -0.025 0.000 1.000 176 E CA 0.266 56.657 56.400 -0.016 0.000 0.914 176 E CB 0.561 30.252 29.700 -0.015 0.000 0.948 176 E HN 0.339 nan 8.360 nan 0.000 0.444 177 R N 3.414 123.910 120.500 -0.007 0.000 2.504 177 R HA -0.041 4.300 4.340 0.000 0.000 0.291 177 R C 0.043 176.303 176.300 -0.066 0.000 0.974 177 R CA -0.183 55.910 56.100 -0.012 0.000 1.077 177 R CB 0.110 30.436 30.300 0.044 0.000 0.926 177 R HN 0.423 nan 8.270 nan 0.000 0.407 178 L N 5.510 126.599 121.223 -0.224 0.000 2.514 178 L HA -0.028 4.312 4.340 0.000 0.000 0.280 178 L C 0.395 177.130 176.870 -0.226 0.000 1.223 178 L CA 0.252 54.841 54.840 -0.418 0.000 0.864 178 L CB 0.208 41.595 42.059 -1.119 0.000 1.118 178 L HN 0.542 nan 8.230 nan 0.000 0.494 179 L N 3.629 124.811 121.223 -0.069 0.000 2.399 179 L HA 0.428 4.769 4.340 0.000 0.000 0.266 179 L C -0.399 176.573 176.870 0.170 0.000 1.114 179 L CA -0.479 54.424 54.840 0.105 0.000 0.804 179 L CB 1.294 43.466 42.059 0.189 0.000 1.146 179 L HN 0.387 nan 8.230 nan 0.000 0.451 180 L N 2.067 123.386 121.223 0.160 0.000 2.439 180 L HA 0.582 4.922 4.340 0.000 0.000 0.270 180 L C -0.367 176.427 176.870 -0.126 0.000 0.972 180 L CA 0.207 55.130 54.840 0.139 0.000 0.836 180 L CB 1.792 43.977 42.059 0.209 0.000 1.255 180 L HN 0.745 nan 8.230 nan 0.000 0.404 181 S N 3.336 118.914 115.700 -0.203 0.000 2.697 181 S HA 1.048 5.518 4.470 0.000 0.000 0.289 181 S C -0.884 173.662 174.600 -0.091 0.000 1.149 181 S CA -0.265 57.685 58.200 -0.416 0.000 0.850 181 S CB 1.893 64.468 63.200 -1.042 0.000 1.151 181 S HN 1.281 nan 8.310 nan 0.000 0.491 182 A N -0.021 122.777 122.820 -0.037 0.000 2.517 182 A HA 0.853 5.173 4.320 0.000 0.000 0.297 182 A C -0.524 177.122 177.584 0.104 0.000 1.050 182 A CA -0.418 51.695 52.037 0.127 0.000 0.694 182 A CB 1.119 20.268 19.000 0.247 0.000 1.277 182 A HN 1.822 nan 8.150 nan 0.000 0.400 183 A N 1.405 124.328 122.820 0.171 0.000 2.309 183 A HA 0.631 4.951 4.320 0.000 0.000 0.290 183 A C 0.237 177.819 177.584 -0.003 0.000 1.206 183 A CA 0.083 52.200 52.037 0.133 0.000 0.850 183 A CB -0.159 18.982 19.000 0.235 0.000 1.118 183 A HN 2.163 nan 8.150 nan 0.000 0.523 184 V N 0.871 120.661 119.914 -0.207 0.000 2.715 184 V HA 0.827 4.947 4.120 0.000 0.000 0.310 184 V C -2.713 173.180 176.094 -0.336 0.000 1.054 184 V CA -2.509 59.552 62.300 -0.398 0.000 0.928 184 V CB 1.878 33.123 31.823 -0.964 0.000 1.007 184 V HN 0.733 nan 8.190 nan 0.000 0.437 185 P HA 0.338 nan 4.420 nan 0.000 0.274 185 P C 0.214 177.475 177.300 -0.064 0.000 1.246 185 P CA 0.113 63.111 63.100 -0.172 0.000 0.795 185 P CB 1.898 33.375 31.700 -0.372 0.000 1.006 186 A N 2.092 124.874 122.820 -0.063 0.000 1.924 186 A HA 0.270 4.590 4.320 0.000 0.000 0.211 186 A C 1.475 179.167 177.584 0.179 0.000 1.198 186 A CA 0.877 52.971 52.037 0.094 0.000 0.657 186 A CB -1.217 17.772 19.000 -0.019 0.000 0.852 186 A HN 0.649 nan 8.150 nan 0.000 0.454 187 G N -0.138 108.707 108.800 0.074 0.000 2.265 187 G HA2 0.198 4.158 3.960 0.000 0.000 0.240 187 G HA3 0.198 4.158 3.960 0.000 0.000 0.240 187 G C 0.506 175.418 174.900 0.019 0.000 1.270 187 G CA 0.538 45.656 45.100 0.029 0.000 0.901 187 G HN 0.481 nan 8.290 nan 0.000 0.507 188 Q N 1.867 121.667 119.800 0.000 0.000 2.181 188 Q HA -0.142 4.198 4.340 0.000 0.000 0.205 188 Q C 2.398 178.369 176.000 -0.049 0.000 0.980 188 Q CA 2.548 58.335 55.803 -0.028 0.000 0.862 188 Q CB -0.275 28.446 28.738 -0.029 0.000 0.905 188 Q HN 0.613 nan 8.270 nan 0.000 0.429 189 T N -0.172 114.321 114.554 -0.101 0.000 2.595 189 T HA -0.166 4.184 4.350 0.000 0.000 0.264 189 T C 1.191 175.861 174.700 -0.049 0.000 1.058 189 T CA 1.674 63.694 62.100 -0.133 0.000 1.166 189 T CB -0.573 68.128 68.868 -0.278 0.000 0.863 189 T HN 0.333 nan 8.240 nan 0.000 0.415 190 Y N 1.090 121.335 120.300 -0.093 0.000 2.224 190 Y HA -0.063 4.487 4.550 0.000 0.000 0.289 190 Y C 2.608 178.519 175.900 0.018 0.000 1.146 190 Y CA -0.361 57.668 58.100 -0.118 0.000 1.182 190 Y CB -1.269 36.994 38.460 -0.329 0.000 0.983 190 Y HN 0.020 nan 8.280 nan 0.000 0.524 191 V N 0.024 120.054 119.914 0.194 0.000 2.358 191 V HA -0.247 3.874 4.120 0.000 0.000 0.246 191 V C 1.866 178.013 176.094 0.088 0.000 1.047 191 V CA 2.094 64.500 62.300 0.177 0.000 1.035 191 V CB -0.502 31.281 31.823 -0.067 0.000 0.658 191 V HN 0.280 nan 8.190 nan 0.000 0.452 192 D N 0.357 120.761 120.400 0.006 0.000 2.178 192 D HA -0.050 4.590 4.640 0.000 0.000 0.202 192 D C 2.157 178.442 176.300 -0.026 0.000 0.974 192 D CA 1.473 55.455 54.000 -0.030 0.000 0.841 192 D CB -0.197 40.578 40.800 -0.041 0.000 0.953 192 D HN 0.442 nan 8.370 nan 0.000 0.478 193 A N -0.047 122.768 122.820 -0.009 0.000 2.014 193 A HA 0.189 4.510 4.320 0.000 0.000 0.218 193 A C 1.964 179.464 177.584 -0.140 0.000 1.163 193 A CA 1.601 53.612 52.037 -0.044 0.000 0.652 193 A CB -0.061 18.939 19.000 0.001 0.000 0.808 193 A HN 0.289 nan 8.150 nan 0.000 0.449 194 G N -2.607 106.056 108.800 -0.228 0.000 4.008 194 G HA2 0.442 4.402 3.960 0.000 0.000 0.278 194 G HA3 0.442 4.402 3.960 0.000 0.000 0.278 194 G C -0.585 173.818 174.900 -0.829 0.000 1.021 194 G CA -0.124 44.633 45.100 -0.573 0.000 0.833 194 G HN 0.229 nan 8.290 nan 0.000 0.454 195 Y N 0.756 120.977 120.300 -0.131 0.000 2.326 195 Y HA 0.412 4.962 4.550 0.000 0.000 0.329 195 Y C 0.050 175.919 175.900 -0.053 0.000 0.973 195 Y CA -1.016 57.051 58.100 -0.056 0.000 1.162 195 Y CB 1.756 40.205 38.460 -0.019 0.000 1.147 195 Y HN 0.002 nan 8.280 nan 0.000 0.456 196 E N 3.455 123.738 120.200 0.138 0.000 1.964 196 E HA 0.116 4.466 4.350 0.000 0.000 0.264 196 E C 0.706 177.367 176.600 0.102 0.000 1.120 196 E CA -0.101 56.343 56.400 0.073 0.000 1.061 196 E CB 0.586 30.322 29.700 0.059 0.000 1.190 196 E HN 0.629 nan 8.360 nan 0.000 0.459 197 V N 1.948 121.883 119.914 0.036 0.000 2.233 197 V HA -0.364 3.756 4.120 0.000 0.000 0.252 197 V C 1.922 178.061 176.094 0.076 0.000 1.063 197 V CA 2.380 64.693 62.300 0.021 0.000 1.032 197 V CB -0.340 31.348 31.823 -0.225 0.000 0.645 197 V HN 0.557 nan 8.190 nan 0.000 0.446 198 D N -0.612 119.806 120.400 0.030 0.000 2.123 198 D HA -0.154 4.486 4.640 0.000 0.000 0.196 198 D C 2.251 178.584 176.300 0.055 0.000 0.992 198 D CA 1.384 55.408 54.000 0.040 0.000 0.833 198 D CB -0.107 40.703 40.800 0.016 0.000 0.954 198 D HN 0.461 nan 8.370 nan 0.000 0.455 199 K N -0.125 120.307 120.400 0.053 0.000 2.031 199 K HA -0.041 4.279 4.320 0.000 0.000 0.205 199 K C 2.367 179.004 176.600 0.062 0.000 1.049 199 K CA 1.356 57.672 56.287 0.048 0.000 0.939 199 K CB -0.263 32.260 32.500 0.038 0.000 0.717 199 K HN 0.369 nan 8.250 nan 0.000 0.438 200 I N -1.672 118.960 120.570 0.102 0.000 2.439 200 I HA -0.043 4.127 4.170 0.000 0.000 0.251 200 I C 2.333 178.524 176.117 0.123 0.000 1.139 200 I CA 1.082 62.449 61.300 0.112 0.000 1.438 200 I CB -0.460 37.671 38.000 0.218 0.000 1.085 200 I HN -0.091 nan 8.210 nan 0.000 0.427 201 A N 1.138 124.047 122.820 0.149 0.000 1.978 201 A HA -0.226 4.095 4.320 0.000 0.000 0.220 201 A C 2.362 180.006 177.584 0.100 0.000 1.170 201 A CA 1.831 53.955 52.037 0.145 0.000 0.636 201 A CB -0.717 18.377 19.000 0.156 0.000 0.810 201 A HN 0.643 nan 8.150 nan 0.000 0.448 202 Q N -0.668 119.179 119.800 0.078 0.000 2.084 202 Q HA -0.180 4.161 4.340 0.000 0.000 0.202 202 Q C 1.755 177.788 176.000 0.055 0.000 0.978 202 Q CA 1.800 57.640 55.803 0.061 0.000 0.844 202 Q CB -0.224 28.542 28.738 0.046 0.000 0.898 202 Q HN 0.831 nan 8.270 nan 0.000 0.426 203 N N -0.502 118.225 118.700 0.044 0.000 2.376 203 N HA 0.063 4.803 4.740 0.000 0.000 0.177 203 N C -0.256 175.275 175.510 0.036 0.000 1.024 203 N CA -0.193 52.874 53.050 0.029 0.000 0.893 203 N CB 0.327 38.811 38.487 -0.005 0.000 0.980 203 N HN 0.060 nan 8.380 nan 0.000 0.439 204 L N 1.466 122.716 121.223 0.044 0.000 2.367 204 L HA 0.063 4.404 4.340 0.000 0.000 0.275 204 L C 0.786 177.686 176.870 0.049 0.000 1.129 204 L CA -0.405 54.452 54.840 0.028 0.000 0.839 204 L CB 0.849 42.927 42.059 0.032 0.000 1.133 204 L HN 0.109 nan 8.230 nan 0.000 0.453 205 D N 2.910 123.330 120.400 0.033 0.000 2.144 205 D HA -0.085 4.556 4.640 0.000 0.000 0.199 205 D C -0.005 176.449 176.300 0.257 0.000 0.984 205 D CA 1.680 55.766 54.000 0.143 0.000 0.834 205 D CB 0.152 41.072 40.800 0.201 0.000 0.955 205 D HN 0.385 nan 8.370 nan 0.000 0.465 206 F N -2.510 117.469 119.950 0.048 0.000 2.719 206 F HA 0.488 5.016 4.527 0.000 0.000 0.309 206 F C -1.497 174.316 175.800 0.021 0.000 1.138 206 F CA -1.380 56.630 58.000 0.016 0.000 0.943 206 F CB 1.232 40.208 39.000 -0.040 0.000 1.304 206 F HN -0.408 nan 8.300 nan 0.000 0.445 207 V N 2.764 122.793 119.914 0.193 0.000 2.350 207 V HA 0.329 4.450 4.120 0.000 0.000 0.285 207 V C -0.786 175.329 176.094 0.036 0.000 1.014 207 V CA -0.856 61.464 62.300 0.034 0.000 0.831 207 V CB 1.335 33.128 31.823 -0.049 0.000 1.000 207 V HN 0.728 nan 8.190 nan 0.000 0.433 208 N N 4.670 123.408 118.700 0.063 0.000 2.508 208 N HA 0.178 4.918 4.740 0.000 0.000 0.253 208 N C -0.433 175.031 175.510 -0.076 0.000 1.145 208 N CA -0.343 52.774 53.050 0.112 0.000 0.973 208 N CB 1.446 40.126 38.487 0.323 0.000 1.305 208 N HN 0.531 nan 8.380 nan 0.000 0.506 209 L N 2.840 123.951 121.223 -0.187 0.000 2.369 209 L HA 0.175 4.515 4.340 0.000 0.000 0.279 209 L C 0.630 177.305 176.870 -0.326 0.000 1.108 209 L CA 0.151 54.775 54.840 -0.360 0.000 0.852 209 L CB 0.259 42.107 42.059 -0.352 0.000 1.169 209 L HN 0.384 nan 8.230 nan 0.000 0.452 210 M N 6.402 125.731 119.600 -0.451 0.000 3.442 210 M HA 0.173 4.653 4.480 0.000 0.000 0.232 210 M C 0.778 176.420 176.300 -1.098 0.000 1.508 210 M CA 0.009 54.779 55.300 -0.884 0.000 1.647 210 M CB -0.264 31.987 32.600 -0.582 0.000 1.126 210 M HN 0.770 nan 8.290 nan 0.000 0.557 211 A N 3.039 125.396 122.820 -0.771 0.000 3.048 211 A HA 0.375 4.695 4.320 0.000 0.000 0.264 211 A C -0.609 176.848 177.584 -0.211 0.000 1.796 211 A CA -0.086 51.762 52.037 -0.316 0.000 1.445 211 A CB -1.034 17.989 19.000 0.038 0.000 1.074 211 A HN 0.748 nan 8.150 nan 0.000 0.621 212 Y N -4.021 116.076 120.300 -0.340 0.000 2.914 212 Y HA 0.485 5.036 4.550 0.000 0.000 0.327 212 Y C -0.179 175.507 175.900 -0.358 0.000 1.440 212 Y CA -1.687 56.296 58.100 -0.195 0.000 1.086 212 Y CB 0.120 38.581 38.460 0.002 0.000 1.544 212 Y HN 0.211 nan 8.280 nan 0.000 0.442 213 D N -0.407 120.157 120.400 0.273 0.000 2.837 213 D HA -0.206 4.434 4.640 0.000 0.000 0.230 213 D C 0.381 176.838 176.300 0.261 0.000 1.152 213 D CA 1.155 55.359 54.000 0.340 0.000 0.736 213 D CB -1.385 39.584 40.800 0.282 0.000 1.084 213 D HN 0.520 nan 8.370 nan 0.000 0.429 214 F N -0.033 120.065 119.950 0.247 0.000 2.206 214 F HA -0.029 4.499 4.527 0.000 0.000 0.298 214 F C 1.682 177.449 175.800 -0.055 0.000 1.090 214 F CA 1.048 59.068 58.000 0.033 0.000 1.323 214 F CB 0.170 39.092 39.000 -0.131 0.000 1.028 214 F HN 0.124 nan 8.300 nan 0.000 0.492 215 H N -1.530 117.799 119.070 0.431 0.000 2.821 215 H HA 0.694 5.250 4.556 0.000 0.000 0.373 215 H C 0.189 175.298 175.328 -0.364 0.000 1.165 215 H CA -0.554 55.571 56.048 0.128 0.000 1.154 215 H CB 1.505 31.378 29.762 0.184 0.000 1.765 215 H HN 0.091 nan 8.280 nan 0.000 0.549 216 G N -0.657 107.576 108.800 -0.946 0.000 2.495 216 G HA2 0.205 4.165 3.960 0.000 0.000 0.294 216 G HA3 0.205 4.165 3.960 0.000 0.000 0.294 216 G C 0.299 174.429 174.900 -1.282 0.000 1.397 216 G CA -0.128 44.081 45.100 -1.484 0.000 0.790 216 G HN 0.468 nan 8.290 nan 0.000 0.486 217 S N -1.290 113.747 115.700 -1.105 0.000 2.571 217 S HA -0.131 4.339 4.470 0.000 0.000 0.245 217 S C 1.546 176.044 174.600 -0.170 0.000 0.976 217 S CA 1.761 59.586 58.200 -0.624 0.000 0.954 217 S CB -0.638 62.308 63.200 -0.423 0.000 0.756 217 S HN 1.013 nan 8.310 nan 0.000 0.535 218 W N 1.466 122.773 121.300 0.011 0.000 3.180 218 W HA 0.501 5.162 4.660 0.000 0.000 0.254 218 W C 0.026 176.600 176.519 0.092 0.000 1.318 218 W CA -0.948 56.423 57.345 0.044 0.000 1.608 218 W CB -0.542 28.934 29.460 0.026 0.000 1.124 218 W HN 0.135 nan 8.180 nan 0.000 0.694 219 E N 0.990 121.164 120.200 -0.043 0.000 2.212 219 E HA 0.174 4.524 4.350 0.000 0.000 0.268 219 E C 0.358 177.001 176.600 0.072 0.000 0.902 219 E CA -0.849 55.587 56.400 0.060 0.000 0.779 219 E CB 1.408 31.109 29.700 0.001 0.000 1.172 219 E HN -0.002 nan 8.360 nan 0.000 0.409 220 K N 0.222 120.645 120.400 0.038 0.000 2.569 220 K HA 0.180 4.500 4.320 0.000 0.000 0.193 220 K C 0.068 176.613 176.600 -0.091 0.000 1.026 220 K CA 0.004 56.292 56.287 0.003 0.000 1.093 220 K CB 0.268 32.770 32.500 0.003 0.000 0.849 220 K HN 0.069 nan 8.250 nan 0.000 0.509 221 V N 0.224 120.036 119.914 -0.170 0.000 2.925 221 V HA 0.198 4.318 4.120 0.000 0.000 0.311 221 V C -0.590 175.082 176.094 -0.704 0.000 1.104 221 V CA -0.931 61.150 62.300 -0.365 0.000 0.954 221 V CB 2.372 34.018 31.823 -0.295 0.000 1.022 221 V HN 0.221 nan 8.190 nan 0.000 0.427 222 T N 3.573 117.480 114.554 -1.079 0.000 2.934 222 T HA 0.496 4.846 4.350 0.000 0.000 0.306 222 T C 0.176 174.114 174.700 -1.270 0.000 1.042 222 T CA 0.940 61.940 62.100 -1.832 0.000 1.145 222 T CB 0.301 67.950 68.868 -2.032 0.000 0.982 222 T HN 1.126 nan 8.240 nan 0.000 0.544 223 G N 2.191 110.366 108.800 -1.043 0.000 2.703 223 G HA2 0.369 4.329 3.960 0.000 0.000 0.294 223 G HA3 0.369 4.329 3.960 0.000 0.000 0.294 223 G C -1.560 173.522 174.900 0.304 0.000 1.451 223 G CA -0.665 44.207 45.100 -0.380 0.000 0.869 223 G HN 0.726 nan 8.290 nan 0.000 0.516 224 H N 1.263 120.558 119.070 0.375 0.000 2.610 224 H HA 0.178 4.735 4.556 0.000 0.000 0.336 224 H C 1.390 176.992 175.328 0.458 0.000 1.087 224 H CA 0.222 56.545 56.048 0.458 0.000 1.405 224 H CB 1.360 31.320 29.762 0.330 0.000 1.460 224 H HN 0.727 nan 8.280 nan 0.000 0.538 225 N N 2.373 121.066 118.700 -0.012 0.000 2.149 225 N HA -0.187 4.553 4.740 0.000 0.000 0.188 225 N C -0.114 175.647 175.510 0.417 0.000 1.019 225 N CA 1.028 54.167 53.050 0.150 0.000 0.857 225 N CB 0.176 38.627 38.487 -0.060 0.000 0.997 225 N HN 0.353 nan 8.380 nan 0.000 0.426 226 S N 0.602 116.700 115.700 0.663 0.000 2.488 226 S HA 0.347 4.817 4.470 0.000 0.000 0.151 226 S C -2.954 171.888 174.600 0.404 0.000 1.401 226 S CA -1.201 57.381 58.200 0.636 0.000 1.221 226 S CB 1.108 64.589 63.200 0.468 0.000 1.407 226 S HN 0.110 nan 8.310 nan 0.000 0.406 227 P HA 0.278 nan 4.420 nan 0.000 0.288 227 P C 0.836 177.991 177.300 -0.242 0.000 1.267 227 P CA -0.701 62.331 63.100 -0.114 0.000 0.815 227 P CB 1.286 32.961 31.700 -0.042 0.000 0.989 228 L N 3.444 124.461 121.223 -0.344 0.000 2.072 228 L HA 0.066 4.406 4.340 0.000 0.000 0.205 228 L C 0.304 176.709 176.870 -0.774 0.000 1.079 228 L CA 1.674 56.122 54.840 -0.653 0.000 0.752 228 L CB -0.821 40.734 42.059 -0.840 0.000 0.906 228 L HN 0.323 nan 8.230 nan 0.000 0.436 229 Y N -0.874 119.309 120.300 -0.195 0.000 2.602 229 Y HA 0.365 4.916 4.550 0.000 0.000 0.342 229 Y C 0.234 176.066 175.900 -0.114 0.000 1.029 229 Y CA -1.417 56.594 58.100 -0.149 0.000 1.080 229 Y CB 0.792 39.192 38.460 -0.101 0.000 1.284 229 Y HN -0.098 nan 8.280 nan 0.000 0.485 230 K N 0.971 121.428 120.400 0.095 0.000 2.149 230 K HA 0.450 4.770 4.320 0.000 0.000 0.245 230 K C -0.744 175.888 176.600 0.054 0.000 1.024 230 K CA -0.719 55.594 56.287 0.044 0.000 0.899 230 K CB 0.730 33.247 32.500 0.028 0.000 1.038 230 K HN 0.642 nan 8.250 nan 0.000 0.496 231 R N 0.925 121.450 120.500 0.042 0.000 2.410 231 R HA -0.007 4.333 4.340 0.000 0.000 0.288 231 R C 1.459 177.768 176.300 0.015 0.000 1.051 231 R CA -0.223 55.894 56.100 0.030 0.000 1.021 231 R CB 1.012 31.323 30.300 0.019 0.000 1.032 231 R HN 0.821 nan 8.270 nan 0.000 0.481 232 Q N 0.625 120.429 119.800 0.007 0.000 2.308 232 Q HA -0.197 4.143 4.340 0.000 0.000 0.209 232 Q C 0.780 176.778 176.000 -0.003 0.000 0.985 232 Q CA 1.971 57.772 55.803 -0.003 0.000 0.881 232 Q CB -0.156 28.578 28.738 -0.007 0.000 0.917 232 Q HN 0.759 nan 8.270 nan 0.000 0.443 233 E N 1.438 121.636 120.200 -0.003 0.000 2.423 233 E HA 0.195 4.545 4.350 0.000 0.000 0.198 233 E C -0.568 176.028 176.600 -0.007 0.000 1.038 233 E CA -0.144 56.252 56.400 -0.008 0.000 1.011 233 E CB 0.263 29.954 29.700 -0.014 0.000 1.118 233 E HN 0.537 nan 8.360 nan 0.000 0.451 234 E N -0.201 120.000 120.200 0.002 0.000 2.183 234 E HA 0.610 4.960 4.350 0.000 0.000 0.271 234 E C -0.832 175.775 176.600 0.011 0.000 0.919 234 E CA -0.447 55.959 56.400 0.010 0.000 0.781 234 E CB 1.718 31.433 29.700 0.025 0.000 1.140 234 E HN 0.243 nan 8.360 nan 0.000 0.402 235 S N 1.812 117.520 115.700 0.013 0.000 2.688 235 S HA 0.784 5.254 4.470 0.000 0.000 0.275 235 S C -0.058 174.551 174.600 0.014 0.000 1.175 235 S CA 0.203 58.409 58.200 0.011 0.000 0.818 235 S CB 1.052 64.255 63.200 0.005 0.000 1.157 235 S HN 0.948 nan 8.310 nan 0.000 0.482 236 G N 1.627 110.433 108.800 0.011 0.000 2.564 236 G HA2 -0.050 3.910 3.960 0.000 0.000 0.273 236 G HA3 -0.050 3.910 3.960 0.000 0.000 0.273 236 G C 1.153 176.063 174.900 0.016 0.000 1.242 236 G CA 0.585 45.692 45.100 0.011 0.000 0.951 236 G HN 1.794 nan 8.290 nan 0.000 0.564 237 A N -0.695 122.136 122.820 0.018 0.000 1.917 237 A HA 0.148 4.468 4.320 0.000 0.000 0.219 237 A C 3.123 180.731 177.584 0.039 0.000 1.182 237 A CA 3.996 56.047 52.037 0.023 0.000 0.633 237 A CB -1.229 17.784 19.000 0.022 0.000 0.819 237 A HN 2.452 nan 8.150 nan 0.000 0.448 238 A N -0.277 122.574 122.820 0.052 0.000 1.948 238 A HA 0.078 4.398 4.320 0.000 0.000 0.220 238 A C 2.302 179.923 177.584 0.062 0.000 1.177 238 A CA 2.118 54.203 52.037 0.080 0.000 0.636 238 A CB -0.937 18.108 19.000 0.076 0.000 0.815 238 A HN 1.285 nan 8.150 nan 0.000 0.449 239 A N -1.370 121.471 122.820 0.035 0.000 2.255 239 A HA 0.215 4.535 4.320 0.000 0.000 0.206 239 A C 1.966 179.550 177.584 -0.000 0.000 1.193 239 A CA 1.345 53.393 52.037 0.019 0.000 0.794 239 A CB -0.460 18.549 19.000 0.015 0.000 0.794 239 A HN 0.432 nan 8.150 nan 0.000 0.481 240 S N -0.942 114.758 115.700 0.000 0.000 2.523 240 S HA 0.270 4.740 4.470 0.000 0.000 0.217 240 S C 0.614 175.179 174.600 -0.059 0.000 0.996 240 S CA -0.332 57.860 58.200 -0.012 0.000 0.921 240 S CB -0.246 62.964 63.200 0.017 0.000 0.829 240 S HN 0.478 nan 8.310 nan 0.000 0.495 241 L N 3.985 125.164 121.223 -0.072 0.000 2.416 241 L HA 0.306 4.646 4.340 0.000 0.000 0.243 241 L C -0.424 176.042 176.870 -0.674 0.000 1.373 241 L CA -0.414 54.321 54.840 -0.176 0.000 1.227 241 L CB -1.122 40.895 42.059 -0.071 0.000 1.428 241 L HN 0.424 nan 8.230 nan 0.000 0.425 242 N N -2.367 115.685 118.700 -1.080 0.000 2.859 242 N HA 0.209 4.950 4.740 0.000 0.000 0.250 242 N C 0.275 175.192 175.510 -0.989 0.000 1.341 242 N CA -0.961 51.388 53.050 -1.169 0.000 0.881 242 N CB 1.034 39.239 38.487 -0.470 0.000 1.516 242 N HN -0.238 nan 8.380 nan 0.000 0.503 243 V N 0.003 119.519 119.914 -0.663 0.000 2.231 243 V HA -0.311 3.809 4.120 0.000 0.000 0.250 243 V C 1.881 177.849 176.094 -0.210 0.000 1.058 243 V CA 2.575 64.730 62.300 -0.242 0.000 1.022 243 V CB -0.919 30.754 31.823 -0.250 0.000 0.640 243 V HN 0.974 nan 8.190 nan 0.000 0.445 244 D N 0.169 120.344 120.400 -0.375 0.000 2.133 244 D HA -0.192 4.448 4.640 0.000 0.000 0.195 244 D C 2.021 178.335 176.300 0.024 0.000 0.997 244 D CA 1.792 55.679 54.000 -0.188 0.000 0.840 244 D CB -0.207 40.483 40.800 -0.184 0.000 0.947 244 D HN 0.417 nan 8.370 nan 0.000 0.452 245 A N 0.142 122.942 122.820 -0.033 0.000 1.929 245 A HA 0.168 4.488 4.320 0.000 0.000 0.216 245 A C 2.360 179.993 177.584 0.082 0.000 1.176 245 A CA 1.864 53.914 52.037 0.022 0.000 0.628 245 A CB -0.892 18.093 19.000 -0.024 0.000 0.816 245 A HN 0.330 nan 8.150 nan 0.000 0.444 246 A N -0.502 122.378 122.820 0.101 0.000 1.898 246 A HA 0.026 4.346 4.320 0.000 0.000 0.216 246 A C 2.207 179.953 177.584 0.271 0.000 1.181 246 A CA 1.726 53.906 52.037 0.240 0.000 0.620 246 A CB -0.821 18.393 19.000 0.356 0.000 0.819 246 A HN 0.347 nan 8.150 nan 0.000 0.442 247 V N -0.014 120.025 119.914 0.209 0.000 2.307 247 V HA -0.301 3.820 4.120 0.000 0.000 0.245 247 V C 2.624 178.850 176.094 0.219 0.000 1.045 247 V CA 2.186 64.623 62.300 0.229 0.000 1.024 247 V CB -0.922 31.059 31.823 0.265 0.000 0.651 247 V HN 0.632 nan 8.190 nan 0.000 0.449 248 Q N -0.369 119.540 119.800 0.181 0.000 2.135 248 Q HA -0.304 4.036 4.340 0.000 0.000 0.204 248 Q C 2.345 178.407 176.000 0.104 0.000 0.981 248 Q CA 2.025 57.908 55.803 0.132 0.000 0.856 248 Q CB -0.212 28.593 28.738 0.112 0.000 0.902 248 Q HN 0.738 nan 8.270 nan 0.000 0.425 249 Q N -0.053 119.812 119.800 0.108 0.000 2.050 249 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 249 Q C 1.513 177.482 176.000 -0.052 0.000 0.980 249 Q CA 1.457 57.270 55.803 0.016 0.000 0.840 249 Q CB -0.133 28.609 28.738 0.007 0.000 0.898 249 Q HN 0.424 nan 8.270 nan 0.000 0.424 250 W N 0.634 121.943 121.300 0.014 0.000 2.425 250 W HA -0.026 4.635 4.660 0.000 0.000 0.277 250 W C 1.949 178.479 176.519 0.018 0.000 1.231 250 W CA 0.677 58.026 57.345 0.006 0.000 1.248 250 W CB -0.030 29.427 29.460 -0.005 0.000 1.117 250 W HN 0.194 nan 8.180 nan 0.000 0.568 251 L N -0.562 120.780 121.223 0.199 0.000 2.023 251 L HA -0.196 4.144 4.340 0.000 0.000 0.205 251 L C 2.772 179.679 176.870 0.063 0.000 1.073 251 L CA 1.080 55.996 54.840 0.126 0.000 0.745 251 L CB -1.169 40.953 42.059 0.105 0.000 0.900 251 L HN -0.066 nan 8.230 nan 0.000 0.435 252 Q N 1.030 120.852 119.800 0.037 0.000 2.135 252 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 252 Q C 1.818 177.803 176.000 -0.025 0.000 0.981 252 Q CA 1.528 57.334 55.803 0.005 0.000 0.856 252 Q CB 0.035 28.772 28.738 -0.003 0.000 0.902 252 Q HN 0.408 nan 8.270 nan 0.000 0.425 253 K N -1.247 119.112 120.400 -0.068 0.000 2.525 253 K HA 0.016 4.336 4.320 0.000 0.000 0.192 253 K C 0.991 177.558 176.600 -0.056 0.000 1.029 253 K CA 0.760 56.981 56.287 -0.109 0.000 1.029 253 K CB 0.434 32.780 32.500 -0.256 0.000 0.814 253 K HN 0.431 nan 8.250 nan 0.000 0.503 254 G N 0.750 109.549 108.800 -0.001 0.000 2.296 254 G HA2 -0.186 3.774 3.960 0.000 0.000 0.188 254 G HA3 -0.186 3.774 3.960 0.000 0.000 0.188 254 G C 0.164 175.111 174.900 0.078 0.000 1.000 254 G CA -0.416 44.703 45.100 0.032 0.000 0.672 254 G HN 0.208 nan 8.290 nan 0.000 0.483 255 T N 4.845 119.474 114.554 0.125 0.000 2.769 255 T HA 0.465 4.815 4.350 0.000 0.000 0.293 255 T C -1.964 172.812 174.700 0.127 0.000 0.931 255 T CA -0.196 62.010 62.100 0.177 0.000 1.139 255 T CB 1.574 70.619 68.868 0.296 0.000 0.881 255 T HN 0.274 nan 8.240 nan 0.000 0.532 256 P HA 0.179 nan 4.420 nan 0.000 0.271 256 P C 0.728 178.074 177.300 0.077 0.000 1.220 256 P CA -0.252 62.895 63.100 0.078 0.000 0.768 256 P CB 0.819 32.561 31.700 0.070 0.000 0.848 257 A N 4.465 127.321 122.820 0.059 0.000 1.940 257 A HA -0.253 4.067 4.320 0.000 0.000 0.221 257 A C 2.174 179.780 177.584 0.037 0.000 1.190 257 A CA 2.621 54.685 52.037 0.045 0.000 0.647 257 A CB -1.723 17.289 19.000 0.021 0.000 0.821 257 A HN 0.662 nan 8.150 nan 0.000 0.457 258 S N -0.823 114.898 115.700 0.036 0.000 2.469 258 S HA -0.059 4.412 4.470 0.000 0.000 0.238 258 S C 1.473 176.100 174.600 0.045 0.000 0.998 258 S CA 1.335 59.553 58.200 0.029 0.000 0.957 258 S CB -0.140 63.078 63.200 0.029 0.000 0.764 258 S HN 0.649 nan 8.310 nan 0.000 0.514 259 K N -0.025 120.420 120.400 0.074 0.000 2.353 259 K HA 0.307 4.627 4.320 0.000 0.000 0.195 259 K C -0.314 176.356 176.600 0.117 0.000 1.031 259 K CA -0.222 56.134 56.287 0.115 0.000 1.079 259 K CB 0.170 32.750 32.500 0.133 0.000 0.857 259 K HN 0.286 nan 8.250 nan 0.000 0.535 260 L N 2.695 123.966 121.223 0.080 0.000 2.260 260 L HA 0.244 4.584 4.340 0.000 0.000 0.289 260 L C -0.733 176.155 176.870 0.031 0.000 1.057 260 L CA -0.210 54.664 54.840 0.058 0.000 0.811 260 L CB 0.452 42.554 42.059 0.072 0.000 1.184 260 L HN -0.078 nan 8.230 nan 0.000 0.429 261 I N 6.420 127.008 120.570 0.030 0.000 2.312 261 I HA 0.167 4.337 4.170 0.000 0.000 0.290 261 I C -0.190 175.934 176.117 0.011 0.000 1.008 261 I CA -0.843 60.465 61.300 0.014 0.000 1.226 261 I CB 1.135 39.158 38.000 0.037 0.000 1.371 261 I HN 0.473 nan 8.210 nan 0.000 0.468 262 L N 6.889 128.119 121.223 0.010 0.000 2.485 262 L HA 0.403 4.743 4.340 0.000 0.000 0.279 262 L C 0.838 177.727 176.870 0.032 0.000 1.124 262 L CA 0.234 55.086 54.840 0.020 0.000 0.888 262 L CB 0.196 42.281 42.059 0.044 0.000 1.217 262 L HN 0.702 nan 8.230 nan 0.000 0.464 263 G N 5.964 114.791 108.800 0.045 0.000 2.406 263 G HA2 0.444 4.404 3.960 0.000 0.000 0.251 263 G HA3 0.444 4.404 3.960 0.000 0.000 0.251 263 G C -0.483 174.557 174.900 0.233 0.000 1.271 263 G CA -0.537 44.668 45.100 0.174 0.000 0.859 263 G HN 0.621 nan 8.290 nan 0.000 0.540 264 M N 3.841 123.603 119.600 0.271 0.000 2.393 264 M HA 0.347 4.827 4.480 0.000 0.000 0.299 264 M C -2.502 173.991 176.300 0.322 0.000 1.103 264 M CA -1.899 53.504 55.300 0.173 0.000 0.910 264 M CB 3.634 35.975 32.600 -0.432 0.000 1.659 264 M HN 0.293 nan 8.290 nan 0.000 0.445 265 P HA 0.219 nan 4.420 nan 0.000 0.296 265 P C -0.096 177.329 177.300 0.209 0.000 1.306 265 P CA -0.359 62.756 63.100 0.025 0.000 0.818 265 P CB 0.905 32.227 31.700 -0.630 0.000 0.969 266 T N 0.299 115.029 114.554 0.293 0.000 3.244 266 T HA 0.241 4.591 4.350 0.000 0.000 0.254 266 T C 0.314 175.159 174.700 0.241 0.000 1.024 266 T CA -0.129 62.103 62.100 0.221 0.000 0.920 266 T CB -1.168 67.848 68.868 0.245 0.000 1.042 266 T HN 0.483 nan 8.240 nan 0.000 0.572 267 Y N -1.834 118.538 120.300 0.120 0.000 2.638 267 Y HA 0.861 5.411 4.550 0.000 0.000 0.339 267 Y C -0.139 175.816 175.900 0.093 0.000 1.084 267 Y CA -1.977 56.167 58.100 0.073 0.000 1.068 267 Y CB 0.979 39.473 38.460 0.057 0.000 1.294 267 Y HN 0.112 nan 8.280 nan 0.000 0.480 268 G N 0.730 109.606 108.800 0.126 0.000 2.658 268 G HA2 0.696 4.656 3.960 0.000 0.000 0.292 268 G HA3 0.696 4.656 3.960 0.000 0.000 0.292 268 G C -1.736 173.242 174.900 0.130 0.000 1.320 268 G CA -1.619 43.509 45.100 0.046 0.000 0.933 268 G HN 0.658 nan 8.290 nan 0.000 0.476 269 R N 0.105 120.647 120.500 0.069 0.000 2.445 269 R HA 0.571 4.911 4.340 0.000 0.000 0.308 269 R C -0.171 176.154 176.300 0.041 0.000 0.961 269 R CA -0.507 55.612 56.100 0.032 0.000 0.862 269 R CB 1.924 32.203 30.300 -0.034 0.000 1.144 269 R HN 0.675 nan 8.270 nan 0.000 0.447 270 S N 2.024 117.699 115.700 -0.042 0.000 2.638 270 S HA 0.741 5.211 4.470 0.000 0.000 0.298 270 S C -0.621 173.911 174.600 -0.113 0.000 1.111 270 S CA -0.658 57.617 58.200 0.126 0.000 1.027 270 S CB 1.123 64.439 63.200 0.193 0.000 1.064 270 S HN 0.349 nan 8.310 nan 0.000 0.525 271 F N -0.647 119.458 119.950 0.258 0.000 2.599 271 F HA 0.522 5.050 4.527 0.000 0.000 0.311 271 F C 0.193 176.096 175.800 0.171 0.000 1.076 271 F CA -0.782 57.307 58.000 0.148 0.000 0.937 271 F CB 2.089 41.116 39.000 0.046 0.000 1.282 271 F HN 0.504 nan 8.300 nan 0.000 0.460 272 T N 3.451 118.182 114.554 0.295 0.000 2.749 272 T HA 0.563 4.913 4.350 0.000 0.000 0.287 272 T C -0.096 174.691 174.700 0.145 0.000 0.970 272 T CA -0.506 61.712 62.100 0.196 0.000 0.980 272 T CB 0.347 69.288 68.868 0.123 0.000 0.924 272 T HN 0.291 nan 8.240 nan 0.000 0.456 273 L N 2.315 123.608 121.223 0.117 0.000 2.417 273 L HA 0.347 4.687 4.340 0.000 0.000 0.268 273 L C 1.809 178.679 176.870 0.001 0.000 1.158 273 L CA -0.627 54.226 54.840 0.021 0.000 0.819 273 L CB 0.362 42.431 42.059 0.018 0.000 1.112 273 L HN 0.757 nan 8.230 nan 0.000 0.458 274 A N 1.632 124.427 122.820 -0.041 0.000 2.015 274 A HA -0.040 4.280 4.320 0.000 0.000 0.219 274 A C 1.061 178.629 177.584 -0.026 0.000 1.163 274 A CA 1.386 53.404 52.037 -0.032 0.000 0.646 274 A CB -0.045 18.923 19.000 -0.054 0.000 0.806 274 A HN 0.606 nan 8.150 nan 0.000 0.448 275 S N -1.888 113.790 115.700 -0.037 0.000 2.566 275 S HA 0.358 4.828 4.470 0.000 0.000 0.273 275 S C 0.663 175.245 174.600 -0.031 0.000 1.157 275 S CA 0.187 58.369 58.200 -0.029 0.000 0.938 275 S CB 1.345 64.522 63.200 -0.038 0.000 1.087 275 S HN 0.698 nan 8.310 nan 0.000 0.474 276 S N 2.774 118.469 115.700 -0.009 0.000 2.547 276 S HA -0.047 4.423 4.470 0.000 0.000 0.235 276 S C 1.726 176.300 174.600 -0.043 0.000 0.980 276 S CA 1.239 59.438 58.200 -0.002 0.000 0.941 276 S CB -0.203 63.016 63.200 0.032 0.000 0.763 276 S HN 0.685 nan 8.310 nan 0.000 0.532 277 S N 1.056 116.728 115.700 -0.046 0.000 2.446 277 S HA 0.013 4.484 4.470 0.000 0.000 0.225 277 S C 0.315 174.863 174.600 -0.087 0.000 1.016 277 S CA 0.396 58.564 58.200 -0.053 0.000 0.943 277 S CB -0.300 62.879 63.200 -0.034 0.000 0.786 277 S HN 0.549 nan 8.310 nan 0.000 0.508 278 D N 1.169 121.506 120.400 -0.106 0.000 2.464 278 D HA 0.285 4.925 4.640 0.000 0.000 0.243 278 D C 0.374 176.565 176.300 -0.181 0.000 1.104 278 D CA -0.142 53.779 54.000 -0.131 0.000 0.883 278 D CB 1.325 42.053 40.800 -0.121 0.000 1.050 278 D HN 0.277 nan 8.370 nan 0.000 0.524 279 T N 0.212 114.634 114.554 -0.220 0.000 3.176 279 T HA 0.292 4.643 4.350 0.000 0.000 0.263 279 T C 0.837 175.513 174.700 -0.040 0.000 1.021 279 T CA -0.524 61.453 62.100 -0.206 0.000 0.905 279 T CB 0.041 68.491 68.868 -0.698 0.000 1.057 279 T HN 0.104 nan 8.240 nan 0.000 0.558 280 R N 0.829 121.262 120.500 -0.111 0.000 2.784 280 R HA 0.439 4.779 4.340 0.000 0.000 0.266 280 R C -0.120 176.025 176.300 -0.259 0.000 1.044 280 R CA -0.556 55.504 56.100 -0.067 0.000 1.151 280 R CB 0.268 30.520 30.300 -0.080 0.000 1.037 280 R HN 0.098 nan 8.270 nan 0.000 0.478 281 V N 1.932 121.731 119.914 -0.191 0.000 2.572 281 V HA 0.256 4.376 4.120 0.000 0.000 0.291 281 V C 1.369 177.231 176.094 -0.387 0.000 1.039 281 V CA 1.397 63.487 62.300 -0.350 0.000 1.055 281 V CB 0.726 32.484 31.823 -0.110 0.000 0.969 281 V HN 1.050 nan 8.190 nan 0.000 0.482 282 G N 3.590 112.045 108.800 -0.576 0.000 2.141 282 G HA2 -0.061 3.899 3.960 0.000 0.000 0.231 282 G HA3 -0.061 3.899 3.960 0.000 0.000 0.231 282 G C 0.297 174.948 174.900 -0.415 0.000 0.984 282 G CA 0.076 44.907 45.100 -0.449 0.000 0.660 282 G HN 1.413 nan 8.290 nan 0.000 0.525 283 A N 0.197 122.707 122.820 -0.518 0.000 2.304 283 A HA 0.763 5.083 4.320 0.000 0.000 0.271 283 A C -1.742 175.603 177.584 -0.398 0.000 1.091 283 A CA -1.119 50.676 52.037 -0.404 0.000 0.812 283 A CB 0.391 19.147 19.000 -0.408 0.000 1.056 283 A HN 0.136 nan 8.150 nan 0.000 0.489 284 P HA 0.259 nan 4.420 nan 0.000 0.264 284 P C -0.766 176.413 177.300 -0.202 0.000 1.193 284 P CA 0.712 63.691 63.100 -0.201 0.000 0.763 284 P CB 0.698 32.319 31.700 -0.132 0.000 0.810 285 A N 2.524 125.249 122.820 -0.158 0.000 2.335 285 A HA 0.422 4.742 4.320 0.000 0.000 0.304 285 A C 1.139 178.725 177.584 0.002 0.000 1.118 285 A CA -0.222 51.770 52.037 -0.075 0.000 0.757 285 A CB 0.835 19.804 19.000 -0.052 0.000 1.188 285 A HN 0.466 nan 8.150 nan 0.000 0.460 286 T N 1.205 115.773 114.554 0.024 0.000 3.023 286 T HA 0.414 4.764 4.350 0.000 0.000 0.266 286 T C 0.872 175.605 174.700 0.055 0.000 1.093 286 T CA 1.861 63.980 62.100 0.032 0.000 1.129 286 T CB -0.238 68.645 68.868 0.026 0.000 0.899 286 T HN 1.977 nan 8.240 nan 0.000 0.491 287 G N 0.283 109.134 108.800 0.085 0.000 2.321 287 G HA2 0.401 4.362 3.960 0.000 0.000 0.296 287 G HA3 0.401 4.362 3.960 0.000 0.000 0.296 287 G C -0.703 174.248 174.900 0.086 0.000 1.287 287 G CA -0.195 44.954 45.100 0.081 0.000 0.846 287 G HN 0.599 nan 8.290 nan 0.000 0.508 288 S N -0.746 114.972 115.700 0.031 0.000 2.573 288 S HA 0.529 4.999 4.470 0.000 0.000 0.277 288 S C 0.970 175.595 174.600 0.042 0.000 1.346 288 S CA 0.516 58.700 58.200 -0.026 0.000 1.034 288 S CB 0.945 64.133 63.200 -0.020 0.000 0.879 288 S HN 1.893 nan 8.310 nan 0.000 0.528 289 G N 0.756 109.582 108.800 0.044 0.000 2.572 289 G HA2 0.440 4.401 3.960 0.000 0.000 0.261 289 G HA3 0.440 4.401 3.960 0.000 0.000 0.261 289 G C -0.196 174.768 174.900 0.107 0.000 1.197 289 G CA -0.791 44.389 45.100 0.134 0.000 0.870 289 G HN 0.845 nan 8.290 nan 0.000 0.548 290 T N 3.289 117.914 114.554 0.119 0.000 2.866 290 T HA 0.177 4.527 4.350 0.000 0.000 0.293 290 T C -1.692 173.068 174.700 0.099 0.000 1.005 290 T CA -0.190 61.962 62.100 0.086 0.000 1.162 290 T CB 0.711 69.615 68.868 0.061 0.000 0.968 290 T HN 0.417 nan 8.240 nan 0.000 0.530 291 P HA 0.163 nan 4.420 nan 0.000 0.269 291 P C 0.475 177.827 177.300 0.088 0.000 1.209 291 P CA -0.373 62.773 63.100 0.078 0.000 0.776 291 P CB 0.461 32.197 31.700 0.060 0.000 0.876 292 G N 2.655 111.519 108.800 0.107 0.000 2.544 292 G HA2 0.193 4.153 3.960 0.000 0.000 0.242 292 G HA3 0.193 4.153 3.960 0.000 0.000 0.242 292 G C -1.619 173.321 174.900 0.068 0.000 1.247 292 G CA -1.038 44.136 45.100 0.123 0.000 0.840 292 G HN 0.314 nan 8.290 nan 0.000 0.578 293 P HA -0.098 nan 4.420 nan 0.000 0.216 293 P C 1.130 178.242 177.300 -0.313 0.000 1.150 293 P CA 1.339 64.292 63.100 -0.245 0.000 0.837 293 P CB 0.070 31.498 31.700 -0.453 0.000 0.786 294 F N -1.456 118.612 119.950 0.197 0.000 2.383 294 F HA -0.000 4.527 4.527 0.000 0.000 0.287 294 F C 2.381 178.309 175.800 0.214 0.000 1.069 294 F CA 1.273 59.413 58.000 0.233 0.000 1.402 294 F CB -1.526 37.707 39.000 0.387 0.000 1.116 294 F HN -0.148 nan 8.300 nan 0.000 0.549 295 T N -2.084 112.684 114.554 0.357 0.000 2.951 295 T HA -0.064 4.287 4.350 0.000 0.000 0.268 295 T C 0.845 175.657 174.700 0.187 0.000 1.073 295 T CA 0.356 62.607 62.100 0.252 0.000 1.134 295 T CB -0.587 68.382 68.868 0.170 0.000 0.884 295 T HN 0.183 nan 8.240 nan 0.000 0.479 296 K N 1.448 121.935 120.400 0.145 0.000 3.278 296 K HA -0.196 4.124 4.320 0.000 0.000 0.270 296 K C -0.231 176.423 176.600 0.090 0.000 0.955 296 K CA 0.813 57.162 56.287 0.103 0.000 0.723 296 K CB -1.514 31.048 32.500 0.103 0.000 1.382 296 K HN 0.800 nan 8.250 nan 0.000 0.461 297 E N 0.092 120.341 120.200 0.083 0.000 2.317 297 E HA 0.311 4.661 4.350 0.000 0.000 0.270 297 E C 0.101 176.733 176.600 0.053 0.000 0.899 297 E CA -0.449 55.989 56.400 0.063 0.000 0.814 297 E CB 1.252 30.988 29.700 0.060 0.000 1.296 297 E HN 0.304 nan 8.360 nan 0.000 0.404 298 G N 1.788 110.615 108.800 0.045 0.000 2.484 298 G HA2 0.339 4.299 3.960 0.000 0.000 0.235 298 G HA3 0.339 4.299 3.960 0.000 0.000 0.235 298 G C 1.019 175.927 174.900 0.013 0.000 1.282 298 G CA 0.432 45.554 45.100 0.037 0.000 0.857 298 G HN 1.140 nan 8.290 nan 0.000 0.571 299 G N 0.530 109.321 108.800 -0.015 0.000 2.205 299 G HA2 -0.243 3.717 3.960 0.000 0.000 0.261 299 G HA3 -0.243 3.717 3.960 0.000 0.000 0.261 299 G C 0.288 175.157 174.900 -0.052 0.000 0.980 299 G CA 0.822 45.861 45.100 -0.101 0.000 0.632 299 G HN 1.070 nan 8.290 nan 0.000 0.533 300 M N 0.165 119.778 119.600 0.021 0.000 2.501 300 M HA 0.781 5.262 4.480 0.000 0.000 0.293 300 M C -1.695 174.648 176.300 0.072 0.000 1.192 300 M CA -0.803 54.536 55.300 0.065 0.000 0.886 300 M CB 2.012 34.640 32.600 0.046 0.000 1.710 300 M HN 0.132 nan 8.290 nan 0.000 0.457 301 L N 2.481 123.751 121.223 0.079 0.000 2.472 301 L HA 0.719 5.059 4.340 0.000 0.000 0.260 301 L C -0.360 176.497 176.870 -0.021 0.000 0.963 301 L CA -0.881 53.966 54.840 0.010 0.000 0.829 301 L CB 2.172 44.199 42.059 -0.053 0.000 1.348 301 L HN 0.889 nan 8.230 nan 0.000 0.408 302 A N 0.703 123.422 122.820 -0.168 0.000 2.332 302 A HA 0.202 4.522 4.320 0.000 0.000 0.258 302 A C 0.318 177.711 177.584 -0.319 0.000 1.087 302 A CA 0.044 51.903 52.037 -0.297 0.000 0.802 302 A CB 0.161 18.628 19.000 -0.887 0.000 1.042 302 A HN 0.781 nan 8.150 nan 0.000 0.489 303 Y N 1.348 121.485 120.300 -0.272 0.000 2.256 303 Y HA -0.298 4.252 4.550 0.000 0.000 0.288 303 Y C 1.824 177.567 175.900 -0.262 0.000 1.155 303 Y CA 2.726 60.676 58.100 -0.251 0.000 1.203 303 Y CB -0.535 37.854 38.460 -0.118 0.000 0.980 303 Y HN 0.802 nan 8.280 nan 0.000 0.530 304 Y N -1.173 119.024 120.300 -0.172 0.000 2.571 304 Y HA 0.114 4.664 4.550 0.000 0.000 0.294 304 Y C 1.589 177.372 175.900 -0.194 0.000 1.141 304 Y CA 0.721 58.635 58.100 -0.311 0.000 1.308 304 Y CB -0.975 37.289 38.460 -0.327 0.000 1.002 304 Y HN 0.192 nan 8.280 nan 0.000 0.551 305 E N 0.185 120.239 120.200 -0.244 0.000 2.216 305 E HA -0.004 4.346 4.350 0.000 0.000 0.192 305 E C 2.080 178.531 176.600 -0.247 0.000 0.973 305 E CA 0.698 57.080 56.400 -0.030 0.000 0.851 305 E CB 0.086 29.785 29.700 -0.001 0.000 0.804 305 E HN 0.363 nan 8.360 nan 0.000 0.477 306 V N 1.673 121.206 119.914 -0.636 0.000 2.323 306 V HA -0.241 3.879 4.120 0.000 0.000 0.244 306 V C 2.608 178.129 176.094 -0.956 0.000 1.041 306 V CA 1.801 63.409 62.300 -1.153 0.000 1.025 306 V CB -0.470 30.530 31.823 -1.371 0.000 0.656 306 V HN 0.598 nan 8.190 nan 0.000 0.451 307 c N -1.088 117.038 118.600 -0.789 0.000 2.491 307 c HA 0.066 4.636 4.570 0.000 0.000 0.277 307 c C 2.442 176.393 174.090 -0.231 0.000 1.455 307 c CA 0.385 56.392 56.329 -0.536 0.000 1.758 307 c CB -1.401 40.707 42.510 -0.671 0.000 1.745 307 c HN 0.427 nan 8.230 nan 0.000 0.558 308 S N -0.747 114.884 115.700 -0.115 0.000 2.679 308 S HA 0.252 4.723 4.470 0.000 0.000 0.233 308 S C -0.409 174.364 174.600 0.288 0.000 0.951 308 S CA -0.488 57.769 58.200 0.095 0.000 0.973 308 S CB -0.494 62.813 63.200 0.178 0.000 0.778 308 S HN 0.702 nan 8.310 nan 0.000 0.477 309 W N 2.427 123.658 121.300 -0.116 0.000 2.314 309 W HA 0.555 5.216 4.660 0.000 0.000 0.310 309 W C 0.247 176.720 176.519 -0.077 0.000 1.075 309 W CA -1.464 55.826 57.345 -0.092 0.000 1.253 309 W CB 0.230 29.617 29.460 -0.121 0.000 1.238 309 W HN 0.131 nan 8.180 nan 0.000 0.440 310 K N 1.236 121.687 120.400 0.085 0.000 2.156 310 K HA 0.664 4.984 4.320 0.000 0.000 0.271 310 K C 0.814 177.416 176.600 0.004 0.000 0.995 310 K CA -0.236 56.070 56.287 0.032 0.000 0.890 310 K CB 0.967 nan 32.500 nan 0.000 1.073 310 K HN 1.281 nan 8.250 nan 0.000 0.454 311 G N -0.232 108.571 108.800 0.005 0.000 2.272 311 G HA2 0.223 4.183 3.960 0.000 0.000 0.280 311 G HA3 0.223 4.183 3.960 0.000 0.000 0.280 311 G C 0.318 175.214 174.900 -0.006 0.000 1.067 311 G CA 0.773 45.869 45.100 -0.006 0.000 0.902 311 G HN 1.890 nan 8.290 nan 0.000 0.500 312 A N -0.923 121.900 122.820 0.005 0.000 2.309 312 A HA 0.972 5.292 4.320 0.000 0.000 0.317 312 A C 0.281 177.768 177.584 -0.162 0.000 1.134 312 A CA 0.111 52.140 52.037 -0.014 0.000 0.866 312 A CB 1.411 20.512 19.000 0.167 0.000 1.329 312 A HN 0.807 nan 8.150 nan 0.000 0.477 313 T N 1.416 115.707 114.554 -0.437 0.000 2.833 313 T HA 0.391 4.741 4.350 0.000 0.000 0.297 313 T C -0.427 173.894 174.700 -0.633 0.000 1.015 313 T CA -0.411 61.328 62.100 -0.602 0.000 0.963 313 T CB 0.629 68.934 68.868 -0.938 0.000 0.955 313 T HN 0.602 nan 8.240 nan 0.000 0.449 314 K N 3.302 123.499 120.400 -0.338 0.000 2.183 314 K HA 0.506 4.826 4.320 0.000 0.000 0.274 314 K C -0.621 175.788 176.600 -0.317 0.000 1.009 314 K CA -0.511 55.605 56.287 -0.285 0.000 0.888 314 K CB 1.130 33.552 32.500 -0.131 0.000 1.078 314 K HN 0.613 nan 8.250 nan 0.000 0.459 315 Q N 3.054 122.559 119.800 -0.492 0.000 2.416 315 Q HA 0.370 4.711 4.340 0.000 0.000 0.281 315 Q C -1.394 174.311 176.000 -0.492 0.000 1.067 315 Q CA -0.939 54.596 55.803 -0.446 0.000 0.809 315 Q CB 1.881 30.367 28.738 -0.419 0.000 1.418 315 Q HN 0.582 nan 8.270 nan 0.000 0.411 316 R N 1.954 122.309 120.500 -0.241 0.000 2.604 316 R HA 0.515 4.855 4.340 0.000 0.000 0.287 316 R C -0.534 175.762 176.300 -0.005 0.000 0.970 316 R CA -0.682 55.335 56.100 -0.139 0.000 0.946 316 R CB 1.165 31.406 30.300 -0.098 0.000 1.127 316 R HN 0.549 nan 8.270 nan 0.000 0.473 317 I N 4.042 124.654 120.570 0.070 0.000 2.281 317 I HA -0.019 4.151 4.170 0.000 0.000 0.293 317 I C 1.274 177.425 176.117 0.057 0.000 1.085 317 I CA -0.357 61.023 61.300 0.133 0.000 1.257 317 I CB 1.121 39.224 38.000 0.171 0.000 1.430 317 I HN 0.454 nan 8.210 nan 0.000 0.489 318 Q N 3.390 123.221 119.800 0.052 0.000 2.082 318 Q HA -0.242 4.099 4.340 0.000 0.000 0.211 318 Q C 1.303 177.327 176.000 0.039 0.000 1.002 318 Q CA 1.934 57.757 55.803 0.034 0.000 0.868 318 Q CB -0.193 28.563 28.738 0.030 0.000 0.931 318 Q HN 0.622 nan 8.270 nan 0.000 0.414 319 D N 0.545 120.972 120.400 0.045 0.000 2.104 319 D HA -0.139 4.501 4.640 0.000 0.000 0.194 319 D C 1.806 178.164 176.300 0.096 0.000 0.994 319 D CA 1.194 55.223 54.000 0.049 0.000 0.830 319 D CB -0.099 40.726 40.800 0.041 0.000 0.959 319 D HN 0.444 nan 8.370 nan 0.000 0.452 320 Q N -0.158 119.682 119.800 0.067 0.000 2.360 320 Q HA 0.080 4.420 4.340 0.000 0.000 0.202 320 Q C 0.100 176.080 176.000 -0.033 0.000 0.915 320 Q CA 0.044 55.867 55.803 0.032 0.000 0.943 320 Q CB 0.658 29.381 28.738 -0.026 0.000 1.064 320 Q HN 0.039 nan 8.270 nan 0.000 0.511 321 K N -0.544 119.854 120.400 -0.003 0.000 3.341 321 K HA -0.135 4.186 4.320 0.000 0.000 0.305 321 K C -0.262 176.269 176.600 -0.115 0.000 1.270 321 K CA 0.984 57.252 56.287 -0.031 0.000 0.897 321 K CB -2.631 29.870 32.500 0.001 0.000 1.264 321 K HN 0.317 nan 8.250 nan 0.000 0.468 322 V N -2.625 117.173 119.914 -0.194 0.000 2.914 322 V HA 0.791 4.911 4.120 0.000 0.000 0.314 322 V C -2.367 173.586 176.094 -0.234 0.000 1.084 322 V CA -2.161 59.957 62.300 -0.304 0.000 0.963 322 V CB 2.782 34.178 31.823 -0.712 0.000 1.025 322 V HN -0.148 nan 8.190 nan 0.000 0.432 323 P HA 0.584 nan 4.420 nan 0.000 0.281 323 P C -1.863 175.299 177.300 -0.229 0.000 1.281 323 P CA -0.252 62.642 63.100 -0.343 0.000 0.811 323 P CB 1.391 32.753 31.700 -0.564 0.000 1.154 324 Y N -1.083 119.056 120.300 -0.268 0.000 2.565 324 Y HA 0.689 5.239 4.550 0.000 0.000 0.330 324 Y C -1.252 174.548 175.900 -0.167 0.000 1.150 324 Y CA -1.444 56.498 58.100 -0.264 0.000 1.055 324 Y CB 0.462 38.611 38.460 -0.519 0.000 1.337 324 Y HN 0.454 nan 8.280 nan 0.000 0.457 325 I N 1.037 121.615 120.570 0.012 0.000 3.002 325 I HA 0.968 5.138 4.170 0.000 0.000 0.310 325 I C -1.577 174.605 176.117 0.107 0.000 1.087 325 I CA -1.383 59.878 61.300 -0.065 0.000 1.017 325 I CB 2.745 40.697 38.000 -0.081 0.000 1.226 325 I HN 0.749 nan 8.210 nan 0.000 0.443 326 F N 0.719 120.801 119.950 0.220 0.000 2.631 326 F HA 0.828 5.355 4.527 0.000 0.000 0.308 326 F C -1.001 174.980 175.800 0.302 0.000 1.097 326 F CA -1.033 57.165 58.000 0.330 0.000 0.952 326 F CB 1.650 40.857 39.000 0.344 0.000 1.307 326 F HN 0.795 nan 8.300 nan 0.000 0.450 327 R N 2.681 123.480 120.500 0.499 0.000 2.523 327 R HA 0.344 4.684 4.340 0.000 0.000 0.278 327 R C -0.895 175.500 176.300 0.158 0.000 1.150 327 R CA -0.177 56.056 56.100 0.222 0.000 0.987 327 R CB 1.127 31.389 30.300 -0.064 0.000 1.232 327 R HN 0.958 nan 8.270 nan 0.000 0.424 328 D N 1.948 122.445 120.400 0.162 0.000 3.996 328 D HA -0.306 4.334 4.640 0.000 0.000 0.140 328 D C 0.243 176.620 176.300 0.129 0.000 0.829 328 D CA 2.056 56.115 54.000 0.098 0.000 1.111 328 D CB -0.618 40.194 40.800 0.020 0.000 0.516 328 D HN 0.798 nan 8.370 nan 0.000 0.517 329 N N 1.569 120.328 118.700 0.099 0.000 2.238 329 N HA -0.013 4.728 4.740 0.000 0.000 0.222 329 N C -0.446 175.176 175.510 0.188 0.000 1.133 329 N CA 0.209 53.330 53.050 0.119 0.000 0.854 329 N CB 0.351 38.882 38.487 0.073 0.000 1.041 329 N HN 0.224 nan 8.380 nan 0.000 0.510 330 Q N 0.376 120.318 119.800 0.237 0.000 2.271 330 Q HA 0.283 4.623 4.340 0.000 0.000 0.258 330 Q C -1.471 174.886 176.000 0.596 0.000 0.936 330 Q CA -0.206 55.810 55.803 0.356 0.000 0.909 330 Q CB 1.891 30.761 28.738 0.219 0.000 1.253 330 Q HN 0.452 nan 8.270 nan 0.000 0.440 331 W N 3.262 124.808 121.300 0.411 0.000 2.647 331 W HA 0.534 5.195 4.660 0.000 0.000 0.328 331 W C -1.561 175.210 176.519 0.420 0.000 1.018 331 W CA -0.763 56.834 57.345 0.419 0.000 1.245 331 W CB 1.163 30.759 29.460 0.227 0.000 1.356 331 W HN 0.352 nan 8.180 nan 0.000 0.443 332 V N 6.797 126.754 119.914 0.072 0.000 2.577 332 V HA 0.857 4.977 4.120 0.000 0.000 0.303 332 V C -0.293 175.667 176.094 -0.223 0.000 1.042 332 V CA -0.452 61.864 62.300 0.027 0.000 0.872 332 V CB 1.422 33.186 31.823 -0.098 0.000 0.998 332 V HN 0.665 nan 8.190 nan 0.000 0.423 333 G N 6.221 114.966 108.800 -0.091 0.000 2.322 333 G HA2 0.680 4.640 3.960 0.000 0.000 0.309 333 G HA3 0.680 4.640 3.960 0.000 0.000 0.309 333 G C -1.033 173.807 174.900 -0.101 0.000 1.121 333 G CA -0.307 44.728 45.100 -0.108 0.000 0.886 333 G HN 1.133 nan 8.290 nan 0.000 0.447 334 F N -0.218 119.660 119.950 -0.120 0.000 2.869 334 F HA 0.756 5.283 4.527 0.000 0.000 0.325 334 F C -1.244 174.656 175.800 0.167 0.000 1.184 334 F CA -1.895 56.067 58.000 -0.063 0.000 0.951 334 F CB 0.986 39.934 39.000 -0.088 0.000 1.421 334 F HN 0.333 nan 8.300 nan 0.000 0.501 335 D N 0.518 120.990 120.400 0.119 0.000 2.185 335 D HA 0.448 5.088 4.640 0.000 0.000 0.247 335 D C -1.170 175.004 176.300 -0.211 0.000 1.027 335 D CA -0.103 53.849 54.000 -0.079 0.000 0.861 335 D CB 1.548 42.375 40.800 0.045 0.000 1.202 335 D HN 0.677 nan 8.370 nan 0.000 0.453 336 D N 0.008 120.213 120.400 -0.324 0.000 2.758 336 D HA 0.164 4.805 4.640 0.000 0.000 0.279 336 D C 0.914 177.001 176.300 -0.356 0.000 1.111 336 D CA -0.668 53.160 54.000 -0.288 0.000 1.109 336 D CB 0.279 41.058 40.800 -0.034 0.000 1.428 336 D HN 0.142 nan 8.370 nan 0.000 0.586 337 V N -0.019 119.761 119.914 -0.222 0.000 2.287 337 V HA -0.243 3.877 4.120 0.000 0.000 0.248 337 V C 2.489 178.574 176.094 -0.015 0.000 1.053 337 V CA 2.539 64.771 62.300 -0.114 0.000 1.027 337 V CB -0.761 31.035 31.823 -0.045 0.000 0.646 337 V HN 0.669 nan 8.190 nan 0.000 0.447 338 E N 0.442 120.627 120.200 -0.025 0.000 2.031 338 E HA -0.234 4.116 4.350 0.000 0.000 0.193 338 E C 2.415 179.030 176.600 0.025 0.000 0.994 338 E CA 1.791 58.191 56.400 0.000 0.000 0.800 338 E CB -0.158 29.528 29.700 -0.024 0.000 0.752 338 E HN 0.753 nan 8.360 nan 0.000 0.447 339 S N 0.042 115.741 115.700 -0.002 0.000 2.370 339 S HA -0.186 4.284 4.470 0.000 0.000 0.226 339 S C 1.932 176.654 174.600 0.202 0.000 1.033 339 S CA 1.059 59.286 58.200 0.045 0.000 1.011 339 S CB -0.671 62.525 63.200 -0.006 0.000 0.852 339 S HN 0.219 nan 8.310 nan 0.000 0.457 340 F N 2.490 122.417 119.950 -0.039 0.000 2.134 340 F HA 0.115 4.642 4.527 0.000 0.000 0.299 340 F C 2.479 178.279 175.800 0.001 0.000 1.097 340 F CA 0.674 58.665 58.000 -0.015 0.000 1.264 340 F CB -0.784 38.202 39.000 -0.024 0.000 1.001 340 F HN 0.232 nan 8.300 nan 0.000 0.479 341 K N -0.708 119.808 120.400 0.194 0.000 2.063 341 K HA -0.161 4.159 4.320 0.000 0.000 0.208 341 K C 1.976 178.628 176.600 0.087 0.000 1.048 341 K CA 1.955 58.307 56.287 0.109 0.000 0.928 341 K CB -0.517 32.029 32.500 0.077 0.000 0.713 341 K HN 0.193 nan 8.250 nan 0.000 0.442 342 T N 1.222 115.827 114.554 0.084 0.000 2.777 342 T HA -0.107 4.243 4.350 0.000 0.000 0.266 342 T C 1.632 176.384 174.700 0.087 0.000 1.040 342 T CA 1.252 63.397 62.100 0.075 0.000 1.141 342 T CB -0.029 68.869 68.868 0.050 0.000 0.868 342 T HN 0.239 nan 8.240 nan 0.000 0.444 343 K N 0.559 120.997 120.400 0.064 0.000 2.148 343 K HA 0.005 4.326 4.320 0.000 0.000 0.204 343 K C 2.293 178.955 176.600 0.103 0.000 1.050 343 K CA 0.726 57.048 56.287 0.059 0.000 0.942 343 K CB -0.294 32.198 32.500 -0.013 0.000 0.724 343 K HN 0.151 nan 8.250 nan 0.000 0.446 344 V N 0.911 120.855 119.914 0.050 0.000 2.307 344 V HA -0.250 3.870 4.120 0.000 0.000 0.245 344 V C 2.431 178.555 176.094 0.051 0.000 1.045 344 V CA 2.005 64.323 62.300 0.030 0.000 1.024 344 V CB -0.369 31.463 31.823 0.015 0.000 0.651 344 V HN 0.375 nan 8.190 nan 0.000 0.449 345 S N -0.957 114.785 115.700 0.070 0.000 2.374 345 S HA -0.301 4.169 4.470 0.000 0.000 0.227 345 S C 2.025 176.671 174.600 0.077 0.000 1.037 345 S CA 2.267 60.508 58.200 0.067 0.000 1.024 345 S CB -0.496 62.753 63.200 0.081 0.000 0.861 345 S HN 0.687 nan 8.310 nan 0.000 0.456 346 Y N 1.867 122.172 120.300 0.008 0.000 2.145 346 Y HA -0.044 4.506 4.550 0.000 0.000 0.286 346 Y C 2.157 178.059 175.900 0.002 0.000 1.145 346 Y CA 1.898 60.004 58.100 0.010 0.000 1.148 346 Y CB -0.681 37.760 38.460 -0.033 0.000 0.981 346 Y HN 0.346 nan 8.280 nan 0.000 0.507 347 L N 0.448 121.645 121.223 -0.043 0.000 2.043 347 L HA -0.300 4.040 4.340 0.000 0.000 0.212 347 L C 2.225 179.008 176.870 -0.146 0.000 1.075 347 L CA 2.114 56.895 54.840 -0.099 0.000 0.752 347 L CB -0.424 41.642 42.059 0.011 0.000 0.891 347 L HN 0.258 nan 8.230 nan 0.000 0.432 348 K N -0.837 119.508 120.400 -0.093 0.000 2.057 348 K HA -0.169 4.152 4.320 0.000 0.000 0.206 348 K C 2.148 178.686 176.600 -0.104 0.000 1.050 348 K CA 1.225 57.468 56.287 -0.075 0.000 0.935 348 K CB -0.160 32.318 32.500 -0.037 0.000 0.715 348 K HN 0.372 nan 8.250 nan 0.000 0.439 349 Q N 0.998 120.717 119.800 -0.136 0.000 2.135 349 Q HA -0.142 4.199 4.340 0.000 0.000 0.204 349 Q C 1.684 177.580 176.000 -0.174 0.000 0.981 349 Q CA 1.364 57.087 55.803 -0.135 0.000 0.856 349 Q CB -0.025 28.635 28.738 -0.129 0.000 0.902 349 Q HN 0.183 nan 8.270 nan 0.000 0.425 350 K N -0.737 119.490 120.400 -0.288 0.000 2.459 350 K HA 0.068 4.388 4.320 0.000 0.000 0.193 350 K C 0.984 177.512 176.600 -0.121 0.000 1.030 350 K CA 0.723 56.868 56.287 -0.236 0.000 1.026 350 K CB 0.021 32.306 32.500 -0.359 0.000 0.809 350 K HN 0.365 nan 8.250 nan 0.000 0.504 351 G N 2.190 110.929 108.800 -0.103 0.000 2.221 351 G HA2 -0.265 3.695 3.960 0.000 0.000 0.265 351 G HA3 -0.265 3.695 3.960 0.000 0.000 0.265 351 G C 0.171 175.046 174.900 -0.040 0.000 1.041 351 G CA 0.169 45.236 45.100 -0.057 0.000 0.807 351 G HN 0.199 nan 8.290 nan 0.000 0.502 352 L N -1.014 120.179 121.223 -0.050 0.000 2.475 352 L HA 0.470 4.810 4.340 0.000 0.000 0.250 352 L C 2.091 178.948 176.870 -0.023 0.000 1.224 352 L CA 0.144 54.970 54.840 -0.023 0.000 0.821 352 L CB 0.131 42.179 42.059 -0.018 0.000 1.141 352 L HN 0.155 nan 8.230 nan 0.000 0.494 353 G N -1.050 107.740 108.800 -0.017 0.000 2.650 353 G HA2 0.387 4.347 3.960 0.000 0.000 0.214 353 G HA3 0.387 4.347 3.960 0.000 0.000 0.214 353 G C 0.532 175.391 174.900 -0.069 0.000 1.136 353 G CA 0.697 45.774 45.100 -0.038 0.000 0.789 353 G HN 0.976 nan 8.290 nan 0.000 0.536 354 G N -1.650 107.114 108.800 -0.059 0.000 2.339 354 G HA2 0.558 4.518 3.960 0.000 0.000 0.275 354 G HA3 0.558 4.518 3.960 0.000 0.000 0.275 354 G C -1.241 173.626 174.900 -0.055 0.000 1.323 354 G CA -0.134 44.925 45.100 -0.068 0.000 0.927 354 G HN 1.015 nan 8.290 nan 0.000 0.486 355 A N -0.422 122.361 122.820 -0.061 0.000 2.354 355 A HA 0.904 5.224 4.320 0.000 0.000 0.321 355 A C -0.121 177.450 177.584 -0.021 0.000 1.125 355 A CA -0.382 51.625 52.037 -0.049 0.000 0.799 355 A CB 1.870 20.817 19.000 -0.089 0.000 1.293 355 A HN 1.585 nan 8.150 nan 0.000 0.452 356 M N 1.686 121.310 119.600 0.040 0.000 2.602 356 M HA 0.705 5.185 4.480 0.000 0.000 0.312 356 M C -2.100 174.326 176.300 0.211 0.000 1.181 356 M CA -0.593 54.794 55.300 0.144 0.000 0.910 356 M CB 1.913 34.662 32.600 0.248 0.000 1.723 356 M HN 0.448 nan 8.290 nan 0.000 0.459 357 V N 3.514 123.607 119.914 0.297 0.000 2.686 357 V HA 0.498 4.618 4.120 0.000 0.000 0.306 357 V C -1.561 174.790 176.094 0.429 0.000 1.065 357 V CA -0.671 61.819 62.300 0.316 0.000 0.894 357 V CB 2.309 34.250 31.823 0.197 0.000 1.004 357 V HN 0.873 nan 8.190 nan 0.000 0.424 358 W N 5.670 127.118 121.300 0.247 0.000 2.463 358 W HA 0.817 5.477 4.660 0.000 0.000 0.316 358 W C -0.640 175.970 176.519 0.152 0.000 1.004 358 W CA -0.437 56.988 57.345 0.133 0.000 1.309 358 W CB 1.656 31.098 29.460 -0.030 0.000 1.288 358 W HN 0.760 nan 8.180 nan 0.000 0.423 359 A N 4.666 127.427 122.820 -0.098 0.000 2.593 359 A HA 0.481 4.801 4.320 0.000 0.000 0.290 359 A C 0.327 177.768 177.584 -0.238 0.000 1.126 359 A CA -0.656 51.091 52.037 -0.484 0.000 0.695 359 A CB 1.272 19.506 19.000 -1.276 0.000 1.290 359 A HN 0.563 nan 8.150 nan 0.000 0.414 360 L N -0.154 120.902 121.223 -0.278 0.000 2.051 360 L HA -0.251 4.089 4.340 0.000 0.000 0.214 360 L C 1.963 178.679 176.870 -0.257 0.000 1.076 360 L CA 2.537 57.304 54.840 -0.122 0.000 0.758 360 L CB -0.493 41.480 42.059 -0.143 0.000 0.890 360 L HN 1.002 nan 8.230 nan 0.000 0.433 361 D N -1.061 118.863 120.400 -0.794 0.000 2.363 361 D HA -0.104 4.536 4.640 0.000 0.000 0.220 361 D C 1.868 178.188 176.300 0.033 0.000 0.994 361 D CA 0.536 54.067 54.000 -0.782 0.000 0.890 361 D CB -0.115 39.976 40.800 -1.181 0.000 0.906 361 D HN 0.322 nan 8.370 nan 0.000 0.530 362 L N -0.506 120.756 121.223 0.065 0.000 2.477 362 L HA 0.173 4.513 4.340 0.000 0.000 0.220 362 L C 0.895 177.970 176.870 0.342 0.000 1.106 362 L CA -0.137 54.831 54.840 0.214 0.000 0.851 362 L CB -0.095 42.038 42.059 0.123 0.000 0.994 362 L HN 0.057 nan 8.230 nan 0.000 0.462 363 D N 0.047 120.668 120.400 0.368 0.000 2.383 363 D HA -0.033 4.607 4.640 0.000 0.000 0.248 363 D C -0.110 176.437 176.300 0.412 0.000 1.170 363 D CA -0.327 53.888 54.000 0.360 0.000 0.977 363 D CB 0.943 41.940 40.800 0.328 0.000 1.120 363 D HN -0.158 nan 8.370 nan 0.000 0.481 364 D N 1.513 122.033 120.400 0.200 0.000 2.671 364 D HA -0.025 4.615 4.640 0.000 0.000 0.228 364 D C 1.066 177.124 176.300 -0.402 0.000 1.102 364 D CA -0.333 53.514 54.000 -0.255 0.000 1.044 364 D CB -1.085 39.504 40.800 -0.351 0.000 1.113 364 D HN 0.407 nan 8.370 nan 0.000 0.480 365 F N 0.626 120.360 119.950 -0.360 0.000 2.287 365 F HA -0.101 4.427 4.527 0.000 0.000 0.301 365 F C 1.406 176.886 175.800 -0.533 0.000 1.069 365 F CA 0.900 58.386 58.000 -0.856 0.000 1.372 365 F CB -0.372 38.371 39.000 -0.428 0.000 1.056 365 F HN 0.237 nan 8.300 nan 0.000 0.523 366 A N 0.122 122.514 122.820 -0.713 0.000 2.589 366 A HA 0.564 4.884 4.320 0.000 0.000 0.283 366 A C 1.472 178.905 177.584 -0.252 0.000 1.187 366 A CA 0.101 51.929 52.037 -0.347 0.000 0.957 366 A CB -0.869 17.954 19.000 -0.295 0.000 1.175 366 A HN 0.954 nan 8.150 nan 0.000 0.532 367 G N 0.312 108.879 108.800 -0.388 0.000 2.366 367 G HA2 -0.316 3.645 3.960 0.000 0.000 0.299 367 G HA3 -0.316 3.645 3.960 0.000 0.000 0.299 367 G C 0.246 174.986 174.900 -0.267 0.000 1.020 367 G CA 0.778 45.694 45.100 -0.307 0.000 1.026 367 G HN 1.454 nan 8.290 nan 0.000 0.512 368 F N -1.834 117.936 119.950 -0.301 0.000 2.653 368 F HA 0.657 5.184 4.527 0.000 0.000 0.304 368 F C 1.269 176.953 175.800 -0.194 0.000 1.092 368 F CA 0.109 57.951 58.000 -0.263 0.000 1.279 368 F CB 0.168 38.946 39.000 -0.371 0.000 1.044 368 F HN 0.225 nan 8.300 nan 0.000 0.564 369 S N -1.287 114.135 115.700 -0.462 0.000 3.364 369 S HA 0.087 4.557 4.470 0.000 0.000 0.257 369 S C 1.218 175.697 174.600 -0.201 0.000 1.098 369 S CA 0.675 58.723 58.200 -0.253 0.000 0.888 369 S CB -0.631 62.389 63.200 -0.300 0.000 0.925 369 S HN 0.341 nan 8.310 nan 0.000 0.442 370 c N 2.716 121.163 118.600 -0.256 0.000 2.626 370 c HA 0.447 5.018 4.570 0.000 0.000 0.266 370 c C 1.101 175.133 174.090 -0.098 0.000 1.317 370 c CA 0.180 56.405 56.329 -0.173 0.000 1.716 370 c CB -1.831 40.589 42.510 -0.150 0.000 1.819 370 c HN 0.851 nan 8.230 nan 0.000 0.578 371 N N 0.873 119.512 118.700 -0.103 0.000 2.716 371 N HA -0.223 4.517 4.740 0.000 0.000 0.250 371 N C 0.203 175.691 175.510 -0.037 0.000 1.033 371 N CA 0.647 53.660 53.050 -0.062 0.000 0.727 371 N CB -0.976 37.485 38.487 -0.043 0.000 0.950 371 N HN 0.726 nan 8.380 nan 0.000 0.541 372 Q N -0.737 119.042 119.800 -0.035 0.000 2.135 372 Q HA 0.380 4.720 4.340 0.000 0.000 0.231 372 Q C 0.898 176.896 176.000 -0.004 0.000 0.817 372 Q CA 0.061 55.862 55.803 -0.002 0.000 1.073 372 Q CB 0.881 29.639 28.738 0.034 0.000 1.176 372 Q HN 0.555 nan 8.270 nan 0.000 0.478 373 G N 1.626 110.409 108.800 -0.028 0.000 2.741 373 G HA2 -0.278 3.682 3.960 0.000 0.000 0.222 373 G HA3 -0.278 3.682 3.960 0.000 0.000 0.222 373 G C -0.790 174.088 174.900 -0.036 0.000 1.364 373 G CA -0.934 44.154 45.100 -0.020 0.000 0.866 373 G HN 0.286 nan 8.290 nan 0.000 0.555 374 R N -0.830 119.671 120.500 0.000 0.000 2.490 374 R HA 0.413 4.754 4.340 0.000 0.000 0.280 374 R C 0.027 176.405 176.300 0.132 0.000 1.077 374 R CA 0.037 56.138 56.100 0.000 0.000 1.065 374 R CB 0.121 30.477 30.300 0.094 0.000 1.003 374 R HN 0.700 nan 8.270 nan 0.000 0.470 375 Y N 0.013 120.365 120.300 0.086 0.000 3.001 375 Y HA -0.215 4.335 4.550 0.000 0.000 0.207 375 Y C -1.629 174.309 175.900 0.064 0.000 1.231 375 Y CA -0.462 57.706 58.100 0.112 0.000 1.024 375 Y CB -1.495 37.045 38.460 0.134 0.000 1.267 375 Y HN 0.670 nan 8.280 nan 0.000 0.501 376 P HA -0.256 nan 4.420 nan 0.000 0.215 376 P C 1.735 179.045 177.300 0.017 0.000 1.163 376 P CA 1.872 65.010 63.100 0.064 0.000 0.894 376 P CB 0.149 31.889 31.700 0.067 0.000 0.791 377 L N -1.543 119.638 121.223 -0.070 0.000 2.005 377 L HA -0.122 4.219 4.340 0.000 0.000 0.207 377 L C 2.576 179.579 176.870 0.221 0.000 1.072 377 L CA 1.464 56.230 54.840 -0.124 0.000 0.744 377 L CB -0.922 40.868 42.059 -0.448 0.000 0.895 377 L HN -0.099 nan 8.230 nan 0.000 0.433 378 I N -0.340 120.390 120.570 0.266 0.000 2.286 378 I HA -0.283 3.887 4.170 0.000 0.000 0.248 378 I C 2.642 178.848 176.117 0.149 0.000 1.115 378 I CA 1.008 62.450 61.300 0.237 0.000 1.392 378 I CB -0.280 37.833 38.000 0.187 0.000 1.065 378 I HN 0.331 nan 8.210 nan 0.000 0.418 379 Q N 1.033 120.925 119.800 0.153 0.000 2.170 379 Q HA -0.165 4.175 4.340 0.000 0.000 0.203 379 Q C 2.044 178.098 176.000 0.090 0.000 0.976 379 Q CA 2.148 58.012 55.803 0.102 0.000 0.858 379 Q CB -0.415 28.395 28.738 0.120 0.000 0.907 379 Q HN 0.377 nan 8.270 nan 0.000 0.433 380 T N 0.695 115.318 114.554 0.115 0.000 2.746 380 T HA -0.100 4.250 4.350 0.000 0.000 0.267 380 T C 1.612 176.381 174.700 0.114 0.000 1.039 380 T CA 1.374 63.541 62.100 0.113 0.000 1.142 380 T CB -0.212 68.738 68.868 0.136 0.000 0.866 380 T HN 0.251 nan 8.240 nan 0.000 0.444 381 L N 0.438 121.744 121.223 0.139 0.000 2.093 381 L HA -0.043 4.297 4.340 0.000 0.000 0.208 381 L C 2.853 179.741 176.870 0.030 0.000 1.085 381 L CA 1.275 56.154 54.840 0.064 0.000 0.755 381 L CB -0.511 41.563 42.059 0.025 0.000 0.904 381 L HN 0.166 nan 8.230 nan 0.000 0.435 382 R N -0.259 120.261 120.500 0.032 0.000 2.081 382 R HA -0.164 4.177 4.340 0.000 0.000 0.235 382 R C 2.400 178.707 176.300 0.012 0.000 1.131 382 R CA 1.201 57.306 56.100 0.010 0.000 0.960 382 R CB 0.034 30.334 30.300 0.001 0.000 0.856 382 R HN 0.350 nan 8.270 nan 0.000 0.436 383 Q N 0.354 120.169 119.800 0.026 0.000 2.046 383 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 383 Q C 1.953 177.965 176.000 0.020 0.000 0.975 383 Q CA 1.309 57.125 55.803 0.023 0.000 0.836 383 Q CB -0.101 28.656 28.738 0.031 0.000 0.896 383 Q HN 0.410 nan 8.270 nan 0.000 0.428 384 E N 0.772 120.988 120.200 0.027 0.000 2.072 384 E HA -0.076 4.275 4.350 0.000 0.000 0.191 384 E C 2.282 178.888 176.600 0.010 0.000 0.985 384 E CA 0.457 56.871 56.400 0.023 0.000 0.801 384 E CB -0.245 29.475 29.700 0.034 0.000 0.750 384 E HN 0.326 nan 8.360 nan 0.000 0.452 385 L N 1.547 122.772 121.223 0.003 0.000 2.187 385 L HA -0.118 4.222 4.340 0.000 0.000 0.213 385 L C 1.577 178.442 176.870 -0.009 0.000 1.100 385 L CA 0.650 55.485 54.840 -0.009 0.000 0.765 385 L CB -0.326 41.723 42.059 -0.017 0.000 0.904 385 L HN 0.049 nan 8.230 nan 0.000 0.437 386 S N 0.000 115.697 115.700 -0.004 0.000 2.498 386 S HA 0.000 4.470 4.470 0.000 0.000 0.327 386 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 386 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 386 S HN 0.000 nan 8.310 nan 0.000 0.517