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 1zhr_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIAEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPISLP SKGDRNIYTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQAV 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.149 176.117 0.053 0.000 1.063 16 I CA 0.000 61.323 61.300 0.038 0.000 1.566 16 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 17 V N 4.026 123.974 119.914 0.057 0.000 2.481 17 V HA 0.680 4.800 4.120 0.000 0.000 0.286 17 V C 1.162 177.281 176.094 0.042 0.000 1.042 17 V CA 0.609 62.941 62.300 0.053 0.000 0.928 17 V CB 1.329 33.186 31.823 0.057 0.000 0.986 17 V HN 1.152 nan 8.190 nan 0.000 0.462 18 G N 3.468 112.286 108.800 0.031 0.000 2.153 18 G HA2 -0.153 3.807 3.960 0.000 0.000 0.252 18 G HA3 -0.153 3.807 3.960 0.000 0.000 0.252 18 G C 0.468 175.385 174.900 0.029 0.000 0.994 18 G CA 0.223 45.333 45.100 0.017 0.000 0.698 18 G HN 1.309 nan 8.290 nan 0.000 0.521 19 G N -1.292 107.534 108.800 0.044 0.000 2.671 19 G HA2 0.931 4.891 3.960 0.000 0.000 0.275 19 G HA3 0.931 4.891 3.960 0.000 0.000 0.275 19 G C 0.144 175.087 174.900 0.072 0.000 1.368 19 G CA 0.674 45.816 45.100 0.070 0.000 1.044 19 G HN 1.440 nan 8.290 nan 0.000 0.543 20 T N -3.797 110.817 114.554 0.100 0.000 2.865 20 T HA 0.692 5.042 4.350 0.000 0.000 0.294 20 T C -0.046 174.696 174.700 0.071 0.000 1.119 20 T CA -0.043 62.108 62.100 0.085 0.000 1.007 20 T CB 1.396 70.329 68.868 0.109 0.000 1.225 20 T HN 1.324 nan 8.240 nan 0.000 0.515 21 A N 1.692 124.542 122.820 0.049 0.000 2.477 21 A HA 0.557 4.877 4.320 0.000 0.000 0.246 21 A C 0.862 178.470 177.584 0.040 0.000 1.078 21 A CA -0.043 52.012 52.037 0.030 0.000 0.770 21 A CB -0.504 18.510 19.000 0.024 0.000 1.011 21 A HN 1.443 nan 8.150 nan 0.000 0.494 22 S N 1.921 117.640 115.700 0.033 0.000 2.632 22 S HA 0.476 4.946 4.470 0.000 0.000 0.267 22 S C -0.035 174.544 174.600 -0.035 0.000 1.276 22 S CA -0.593 57.636 58.200 0.050 0.000 0.998 22 S CB 0.821 64.112 63.200 0.152 0.000 0.953 22 S HN 0.822 nan 8.310 nan 0.000 0.547 23 V N 3.298 123.138 119.914 -0.124 0.000 2.546 23 V HA 0.353 4.473 4.120 0.000 0.000 0.284 23 V C 1.018 177.017 176.094 -0.158 0.000 1.050 23 V CA -0.711 61.504 62.300 -0.141 0.000 0.981 23 V CB 0.849 32.555 31.823 -0.196 0.000 0.990 23 V HN 0.975 nan 8.190 nan 0.000 0.474 24 R N 3.089 123.530 120.500 -0.098 0.000 2.537 24 R HA 0.247 4.587 4.340 0.000 0.000 0.281 24 R C 1.231 177.449 176.300 -0.138 0.000 0.988 24 R CA 1.166 57.218 56.100 -0.080 0.000 1.077 24 R CB -0.178 30.098 30.300 -0.039 0.000 0.932 24 R HN 1.161 nan 8.270 nan 0.000 0.409 25 G N 3.110 111.822 108.800 -0.146 0.000 2.184 25 G HA2 -0.382 3.578 3.960 0.000 0.000 0.264 25 G HA3 -0.382 3.578 3.960 0.000 0.000 0.264 25 G C 0.598 175.277 174.900 -0.369 0.000 0.975 25 G CA 0.641 45.623 45.100 -0.197 0.000 0.642 25 G HN 0.819 nan 8.290 nan 0.000 0.536 26 E N -0.885 119.000 120.200 -0.524 0.000 2.204 26 E HA -0.013 4.337 4.350 0.000 0.000 0.194 26 E C 0.752 176.494 176.600 -1.430 0.000 0.989 26 E CA 0.801 56.631 56.400 -0.951 0.000 0.824 26 E CB -0.051 29.000 29.700 -1.081 0.000 0.756 26 E HN 0.721 nan 8.360 nan 0.000 0.477 27 W N 0.754 121.596 121.300 -0.763 0.000 1.950 27 W HA 0.333 4.993 4.660 0.000 0.000 0.289 27 W C -1.958 173.882 176.519 -1.132 0.000 0.883 27 W CA -1.719 54.826 57.345 -1.333 0.000 2.031 27 W CB 1.224 30.075 29.460 -1.015 0.000 2.266 27 W HN 0.014 nan 8.180 nan 0.000 0.400 28 P HA -0.201 nan 4.420 nan 0.000 0.226 28 P C 0.804 178.040 177.300 -0.106 0.000 1.146 28 P CA 1.602 64.523 63.100 -0.297 0.000 0.773 28 P CB 0.036 31.644 31.700 -0.154 0.000 0.772 29 W N -0.213 121.105 121.300 0.030 0.000 3.077 29 W HA 0.330 4.990 4.660 0.000 0.000 0.266 29 W C 0.771 177.345 176.519 0.092 0.000 1.300 29 W CA -0.455 56.913 57.345 0.039 0.000 1.586 29 W CB -1.389 28.077 29.460 0.011 0.000 1.103 29 W HN -0.144 nan 8.180 nan 0.000 0.652 30 Q N 2.974 122.722 119.800 -0.086 0.000 2.297 30 Q HA 0.325 4.665 4.340 0.000 0.000 0.267 30 Q C -0.221 175.924 176.000 0.242 0.000 1.006 30 Q CA -0.171 55.681 55.803 0.082 0.000 0.896 30 Q CB 1.075 29.764 28.738 -0.083 0.000 1.186 30 Q HN 0.242 nan 8.270 nan 0.000 0.392 31 V N 0.766 120.873 119.914 0.322 0.000 3.046 31 V HA 0.805 4.925 4.120 0.000 0.000 0.316 31 V C -0.468 175.888 176.094 0.435 0.000 1.104 31 V CA -0.616 61.892 62.300 0.347 0.000 1.006 31 V CB 1.958 33.933 31.823 0.253 0.000 1.058 31 V HN 0.775 nan 8.190 nan 0.000 0.440 32 T N 3.049 117.782 114.554 0.298 0.000 2.770 32 T HA 0.600 4.950 4.350 0.000 0.000 0.283 32 T C -0.987 173.867 174.700 0.255 0.000 0.988 32 T CA -0.388 61.849 62.100 0.228 0.000 0.957 32 T CB 0.798 69.500 68.868 -0.276 0.000 0.930 32 T HN 0.989 nan 8.240 nan 0.000 0.443 33 L N 6.867 128.207 121.223 0.195 0.000 2.264 33 L HA 0.507 4.847 4.340 0.000 0.000 0.289 33 L C -0.344 176.620 176.870 0.158 0.000 1.044 33 L CA -0.074 54.847 54.840 0.136 0.000 0.807 33 L CB 0.344 42.427 42.059 0.039 0.000 1.192 33 L HN 0.763 nan 8.230 nan 0.000 0.425 34 H N 2.322 121.393 119.070 0.003 0.000 2.567 34 H HA 0.430 4.986 4.556 0.000 0.000 0.345 34 H C -0.683 174.615 175.328 -0.051 0.000 1.169 34 H CA -0.864 55.168 56.048 -0.027 0.000 1.227 34 H CB 2.084 31.881 29.762 0.059 0.000 1.607 34 H HN 0.580 nan 8.280 nan 0.000 0.534 35 T N 0.524 115.098 114.554 0.032 0.000 2.885 35 T HA 0.169 4.519 4.350 0.000 0.000 0.285 35 T C -0.159 174.537 174.700 -0.007 0.000 1.019 35 T CA -0.846 61.251 62.100 -0.005 0.000 1.010 35 T CB 0.807 69.657 68.868 -0.030 0.000 1.022 35 T HN 0.707 nan 8.240 nan 0.000 0.466 36 T N 3.341 117.883 114.554 -0.020 0.000 3.151 36 T HA 0.517 4.867 4.350 0.000 0.000 0.332 36 T C 0.123 174.811 174.700 -0.021 0.000 1.245 36 T CA -0.727 61.357 62.100 -0.026 0.000 1.019 36 T CB -0.739 68.099 68.868 -0.049 0.000 1.109 36 T HN 1.138 nan 8.240 nan 0.000 0.621 37 R N -0.165 120.247 120.500 -0.147 0.000 3.379 37 R HA -0.205 4.135 4.340 0.000 0.000 0.456 37 R C -1.073 174.898 176.300 -0.548 0.000 0.806 37 R CA -0.374 55.556 56.100 -0.284 0.000 1.389 37 R CB -1.589 28.633 30.300 -0.130 0.000 2.121 37 R HN 0.800 nan 8.270 nan 0.000 0.499 38 H N 1.559 120.178 119.070 -0.753 0.000 2.964 38 H HA 0.268 4.824 4.556 0.000 0.000 0.328 38 H C 0.737 175.936 175.328 -0.215 0.000 1.030 38 H CA 0.617 56.296 56.048 -0.615 0.000 1.445 38 H CB 0.987 30.527 29.762 -0.369 0.000 1.449 38 H HN 0.489 nan 8.280 nan 0.000 0.581 39 L N 3.797 124.623 121.223 -0.662 0.000 2.519 39 L HA 0.354 4.694 4.340 0.000 0.000 0.194 39 L C -0.273 176.307 176.870 -0.484 0.000 1.072 39 L CA 0.818 55.419 54.840 -0.399 0.000 0.845 39 L CB 0.437 42.370 42.059 -0.210 0.000 1.138 39 L HN 0.700 nan 8.230 nan 0.000 0.487 40 c N -1.662 116.568 118.600 -0.616 0.000 3.320 40 c HA 0.744 5.314 4.570 0.000 0.000 0.335 40 c C 0.417 174.503 174.090 -0.007 0.000 1.430 40 c CA -0.671 55.515 56.329 -0.239 0.000 1.271 40 c CB 0.995 43.428 42.510 -0.129 0.000 1.609 40 c HN 0.542 nan 8.230 nan 0.000 0.457 41 G N -0.350 108.575 108.800 0.208 0.000 2.531 41 G HA2 0.766 4.726 3.960 0.000 0.000 0.313 41 G HA3 0.766 4.726 3.960 0.000 0.000 0.313 41 G C -0.303 174.714 174.900 0.195 0.000 1.238 41 G CA 0.264 45.558 45.100 0.323 0.000 0.994 41 G HN 1.460 nan 8.290 nan 0.000 0.493 42 G N -1.792 107.141 108.800 0.223 0.000 2.506 42 G HA2 0.528 4.488 3.960 0.000 0.000 0.292 42 G HA3 0.528 4.488 3.960 0.000 0.000 0.292 42 G C -1.361 173.671 174.900 0.220 0.000 1.425 42 G CA -0.316 44.892 45.100 0.180 0.000 0.788 42 G HN 0.868 nan 8.290 nan 0.000 0.490 43 S N -0.480 115.346 115.700 0.211 0.000 2.538 43 S HA 0.543 5.013 4.470 0.000 0.000 0.288 43 S C -0.191 174.543 174.600 0.223 0.000 1.108 43 S CA -0.475 57.884 58.200 0.265 0.000 0.971 43 S CB 1.472 64.820 63.200 0.247 0.000 1.041 43 S HN 0.558 nan 8.310 nan 0.000 0.483 44 I N 3.746 124.465 120.570 0.249 0.000 2.452 44 I HA 0.184 4.354 4.170 0.000 0.000 0.287 44 I C 0.976 177.193 176.117 0.166 0.000 1.079 44 I CA 0.162 61.580 61.300 0.196 0.000 1.387 44 I CB 0.400 38.515 38.000 0.192 0.000 1.404 44 I HN 0.730 nan 8.210 nan 0.000 0.522 45 I N 2.399 123.071 120.570 0.171 0.000 4.327 45 I HA 0.567 4.737 4.170 0.000 0.000 0.331 45 I C 0.614 176.831 176.117 0.166 0.000 1.348 45 I CA -0.182 61.193 61.300 0.125 0.000 1.152 45 I CB 0.675 38.736 38.000 0.102 0.000 1.151 45 I HN 0.516 nan 8.210 nan 0.000 0.410 46 G N 1.640 110.601 108.800 0.268 0.000 2.660 46 G HA2 0.170 4.130 3.960 0.000 0.000 0.290 46 G HA3 0.170 4.130 3.960 0.000 0.000 0.290 46 G C -0.044 175.058 174.900 0.335 0.000 1.432 46 G CA -0.016 45.289 45.100 0.342 0.000 0.807 46 G HN 0.088 nan 8.290 nan 0.000 0.485 47 N N -0.632 118.216 118.700 0.246 0.000 2.364 47 N HA -0.106 4.634 4.740 0.000 0.000 0.183 47 N C 0.703 176.129 175.510 -0.140 0.000 1.022 47 N CA 1.490 54.519 53.050 -0.036 0.000 0.883 47 N CB 0.214 38.581 38.487 -0.201 0.000 0.965 47 N HN 0.700 nan 8.380 nan 0.000 0.438 52 I N 4.009 124.731 120.570 0.253 0.000 2.433 52 I HA 0.407 4.577 4.170 0.000 0.000 0.292 52 I C -0.570 175.676 176.117 0.215 0.000 1.001 52 I CA -1.125 60.288 61.300 0.188 0.000 1.119 52 I CB 1.339 39.412 38.000 0.122 0.000 1.289 52 I HN 0.342 nan 8.210 nan 0.000 0.438 53 L N 6.142 127.476 121.223 0.186 0.000 2.282 53 L HA 0.670 5.010 4.340 0.000 0.000 0.288 53 L C 0.095 177.040 176.870 0.125 0.000 1.033 53 L CA 0.678 55.618 54.840 0.166 0.000 0.807 53 L CB 1.484 43.632 42.059 0.148 0.000 1.209 53 L HN 0.816 nan 8.230 nan 0.000 0.423 54 T N 2.978 117.586 114.554 0.090 0.000 2.618 54 T HA 0.820 5.170 4.350 0.000 0.000 0.293 54 T C -1.404 173.274 174.700 -0.037 0.000 1.093 54 T CA -0.042 62.080 62.100 0.036 0.000 1.061 54 T CB 1.065 69.951 68.868 0.030 0.000 1.498 54 T HN 0.790 nan 8.240 nan 0.000 0.494 55 A N 0.479 123.233 122.820 -0.110 0.000 2.301 55 A HA 0.747 5.067 4.320 0.000 0.000 0.312 55 A C 1.367 178.764 177.584 -0.313 0.000 1.182 55 A CA 0.196 52.110 52.037 -0.204 0.000 0.826 55 A CB 0.534 19.385 19.000 -0.248 0.000 1.134 55 A HN 1.171 nan 8.150 nan 0.000 0.501 56 A N 1.418 124.000 122.820 -0.396 0.000 1.933 56 A HA -0.164 4.156 4.320 0.000 0.000 0.218 56 A C 1.773 179.013 177.584 -0.573 0.000 1.175 56 A CA 1.784 53.467 52.037 -0.591 0.000 0.628 56 A CB -0.986 17.348 19.000 -1.110 0.000 0.814 56 A HN 1.100 nan 8.150 nan 0.000 0.444 57 H N -1.867 116.944 119.070 -0.433 0.000 2.561 57 H HA -0.021 4.535 4.556 0.000 0.000 0.278 57 H C 0.391 175.689 175.328 -0.050 0.000 1.014 57 H CA 0.998 56.984 56.048 -0.104 0.000 1.211 57 H CB -0.833 28.970 29.762 0.068 0.000 1.365 57 H HN 0.327 nan 8.280 nan 0.000 0.594 58 c N 3.143 121.459 118.600 -0.473 0.000 3.727 58 c HA 0.275 4.845 4.570 0.000 0.000 0.567 58 c C 0.044 174.063 174.090 -0.119 0.000 1.054 58 c CA -0.009 56.140 56.329 -0.300 0.000 1.087 58 c CB -2.494 39.840 42.510 -0.293 0.000 1.365 58 c HN 0.509 nan 8.230 nan 0.000 0.635 59 V N 1.856 121.782 119.914 0.021 0.000 2.757 59 V HA -0.055 4.065 4.120 0.000 0.000 0.398 59 V C 0.378 176.483 176.094 0.020 0.000 0.763 59 V CA -0.175 62.133 62.300 0.014 0.000 1.912 59 V CB -0.526 31.301 31.823 0.008 0.000 2.422 59 V HN 0.578 nan 8.190 nan 0.000 0.480 60 E N 1.298 121.508 120.200 0.017 0.000 2.340 60 E HA 0.189 4.539 4.350 0.000 0.000 0.194 60 E C 0.854 177.464 176.600 0.018 0.000 0.996 60 E CA 0.997 57.409 56.400 0.019 0.000 0.869 60 E CB 1.161 30.871 29.700 0.016 0.000 0.835 60 E HN 0.682 nan 8.360 nan 0.000 0.493 61 S N 0.080 115.789 115.700 0.015 0.000 2.546 61 S HA 0.368 4.838 4.470 0.000 0.000 0.274 61 S C -2.463 172.144 174.600 0.012 0.000 1.121 61 S CA -1.455 56.753 58.200 0.014 0.000 0.887 61 S CB 1.822 65.028 63.200 0.011 0.000 1.094 61 S HN -0.294 nan 8.310 nan 0.000 0.474 62 P HA 0.165 nan 4.420 nan 0.000 0.236 62 P C 0.593 177.900 177.300 0.012 0.000 1.177 62 P CA 0.494 63.602 63.100 0.013 0.000 0.773 62 P CB 0.074 31.782 31.700 0.013 0.000 0.878 63 K N 0.349 120.756 120.400 0.011 0.000 2.280 63 K HA -0.060 4.260 4.320 0.000 0.000 0.202 63 K C 1.722 178.324 176.600 0.003 0.000 1.047 63 K CA 1.121 57.416 56.287 0.013 0.000 0.942 63 K CB -0.501 32.006 32.500 0.012 0.000 0.739 63 K HN 0.344 nan 8.250 nan 0.000 0.457 64 I N -1.719 118.848 120.570 -0.004 0.000 3.793 64 I HA 0.130 4.300 4.170 0.000 0.000 0.315 64 I C -0.036 176.065 176.117 -0.028 0.000 1.275 64 I CA -0.191 61.098 61.300 -0.018 0.000 1.214 64 I CB 0.032 38.025 38.000 -0.012 0.000 1.018 64 I HN -0.124 nan 8.210 nan 0.000 0.439 65 L N 2.155 123.366 121.223 -0.019 0.000 2.343 65 L HA 0.585 4.925 4.340 0.000 0.000 0.275 65 L C -0.057 176.784 176.870 -0.049 0.000 1.056 65 L CA -0.486 54.344 54.840 -0.017 0.000 0.804 65 L CB 1.347 43.409 42.059 0.005 0.000 1.203 65 L HN 0.182 nan 8.230 nan 0.000 0.440 66 R N 1.763 122.222 120.500 -0.068 0.000 2.533 66 R HA 0.561 4.901 4.340 0.000 0.000 0.288 66 R C -1.559 174.680 176.300 -0.102 0.000 1.039 66 R CA -0.703 55.277 56.100 -0.200 0.000 0.909 66 R CB 2.698 32.659 30.300 -0.565 0.000 1.195 66 R HN 0.283 nan 8.270 nan 0.000 0.438 67 V N 4.200 124.082 119.914 -0.053 0.000 2.370 67 V HA 0.378 4.498 4.120 0.000 0.000 0.283 67 V C -1.052 175.031 176.094 -0.019 0.000 1.023 67 V CA -0.632 61.700 62.300 0.053 0.000 0.857 67 V CB 1.097 33.011 31.823 0.152 0.000 0.985 67 V HN 0.584 nan 8.190 nan 0.000 0.443 68 Y N 2.919 123.273 120.300 0.089 0.000 2.335 68 Y HA 0.572 5.122 4.550 0.000 0.000 0.338 68 Y C 0.732 176.722 175.900 0.149 0.000 0.977 68 Y CA -0.416 57.728 58.100 0.073 0.000 1.114 68 Y CB 2.035 40.413 38.460 -0.137 0.000 1.182 68 Y HN 0.698 nan 8.280 nan 0.000 0.463 69 S N 0.509 116.421 115.700 0.354 0.000 2.664 69 S HA 0.695 5.165 4.470 0.000 0.000 0.304 69 S C 0.731 175.478 174.600 0.244 0.000 1.099 69 S CA -0.420 57.964 58.200 0.306 0.000 1.003 69 S CB 1.527 64.936 63.200 0.348 0.000 1.092 69 S HN 1.412 nan 8.310 nan 0.000 0.525 70 G N 0.368 109.286 108.800 0.197 0.000 2.249 70 G HA2 -0.170 3.790 3.960 0.000 0.000 0.273 70 G HA3 -0.170 3.790 3.960 0.000 0.000 0.273 70 G C -0.192 174.794 174.900 0.144 0.000 1.036 70 G CA 0.244 45.430 45.100 0.144 0.000 0.824 70 G HN 0.656 nan 8.290 nan 0.000 0.504 71 I N -0.473 120.217 120.570 0.199 0.000 2.412 71 I HA 0.481 4.651 4.170 0.000 0.000 0.296 71 I C 1.018 177.334 176.117 0.331 0.000 0.987 71 I CA -0.859 60.565 61.300 0.207 0.000 1.180 71 I CB 1.439 39.517 38.000 0.130 0.000 1.340 71 I HN 0.098 nan 8.210 nan 0.000 0.455 72 L N 6.306 127.683 121.223 0.257 0.000 2.541 72 L HA 0.364 4.704 4.340 0.000 0.000 0.187 72 L C 0.292 177.394 176.870 0.387 0.000 1.098 72 L CA 1.065 56.067 54.840 0.270 0.000 0.846 72 L CB 0.069 42.202 42.059 0.122 0.000 1.151 72 L HN 0.591 nan 8.230 nan 0.000 0.492 73 N N -0.188 118.650 118.700 0.231 0.000 2.400 73 N HA 0.196 4.936 4.740 0.000 0.000 0.288 73 N C 0.166 175.708 175.510 0.053 0.000 1.024 73 N CA -0.548 52.614 53.050 0.186 0.000 0.894 73 N CB 1.226 39.770 38.487 0.096 0.000 1.173 73 N HN 0.114 nan 8.380 nan 0.000 0.487 74 Q N 1.209 120.993 119.800 -0.026 0.000 2.234 74 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 74 Q C 1.667 177.599 176.000 -0.113 0.000 0.980 74 Q CA 0.942 56.635 55.803 -0.184 0.000 0.869 74 Q CB -0.298 28.316 28.738 -0.206 0.000 0.912 74 Q HN 0.793 nan 8.270 nan 0.000 0.436 75 A N 1.038 123.829 122.820 -0.048 0.000 2.070 75 A HA -0.192 4.128 4.320 0.000 0.000 0.220 75 A C 1.811 179.367 177.584 -0.048 0.000 1.159 75 A CA 1.201 53.215 52.037 -0.039 0.000 0.656 75 A CB -0.306 18.688 19.000 -0.010 0.000 0.800 75 A HN 0.407 nan 8.150 nan 0.000 0.453 76 E N -0.478 119.691 120.200 -0.052 0.000 2.274 76 E HA 0.004 4.354 4.350 0.000 0.000 0.194 76 E C -0.133 176.412 176.600 -0.091 0.000 0.996 76 E CA 0.204 56.576 56.400 -0.047 0.000 0.840 76 E CB -0.106 29.581 29.700 -0.022 0.000 0.772 76 E HN 0.649 nan 8.360 nan 0.000 0.491 77 I N 1.722 122.187 120.570 -0.176 0.000 2.322 77 I HA 0.198 4.369 4.170 0.000 0.000 0.292 77 I C 0.095 176.112 176.117 -0.166 0.000 1.060 77 I CA -0.465 60.661 61.300 -0.290 0.000 1.309 77 I CB 0.791 38.417 38.000 -0.622 0.000 1.415 77 I HN -0.025 nan 8.210 nan 0.000 0.492 78 A N 5.357 128.126 122.820 -0.086 0.000 2.437 78 A HA 0.488 4.808 4.320 0.000 0.000 0.288 78 A C 0.804 178.396 177.584 0.015 0.000 1.201 78 A CA -0.605 51.413 52.037 -0.032 0.000 0.795 78 A CB 0.915 19.907 19.000 -0.013 0.000 1.359 78 A HN 0.707 nan 8.150 nan 0.000 0.435 79 E N 0.312 120.526 120.200 0.024 0.000 2.265 79 E HA -0.162 4.188 4.350 0.000 0.000 0.196 79 E C -0.517 176.132 176.600 0.081 0.000 0.996 79 E CA 1.182 57.613 56.400 0.051 0.000 0.832 79 E CB -0.233 29.486 29.700 0.032 0.000 0.756 79 E HN 0.672 nan 8.360 nan 0.000 0.491 80 D N 1.421 121.857 120.400 0.060 0.000 2.524 80 D HA 0.067 4.707 4.640 0.000 0.000 0.222 80 D C -0.543 175.800 176.300 0.072 0.000 1.142 80 D CA -0.443 53.591 54.000 0.058 0.000 0.973 80 D CB 0.488 41.305 40.800 0.028 0.000 1.025 80 D HN -0.101 nan 8.370 nan 0.000 0.519 81 S N 0.777 116.518 115.700 0.068 0.000 2.568 81 S HA 0.869 5.339 4.470 0.000 0.000 0.293 81 S C -0.490 174.010 174.600 -0.168 0.000 1.089 81 S CA -0.958 57.160 58.200 -0.137 0.000 0.945 81 S CB 1.352 64.402 63.200 -0.251 0.000 1.077 81 S HN 0.460 nan 8.310 nan 0.000 0.485 82 F N -1.478 118.169 119.950 -0.505 0.000 2.745 82 F HA 0.847 5.374 4.527 0.000 0.000 0.316 82 F C -2.051 173.308 175.800 -0.736 0.000 1.155 82 F CA -1.940 55.592 58.000 -0.780 0.000 0.937 82 F CB 0.637 38.966 39.000 -1.119 0.000 1.361 82 F HN 0.452 nan 8.300 nan 0.000 0.472 83 F N 1.394 121.279 119.950 -0.108 0.000 2.427 83 F HA 0.690 5.217 4.527 0.000 0.000 0.346 83 F C 0.847 176.688 175.800 0.068 0.000 1.120 83 F CA -0.860 57.080 58.000 -0.100 0.000 1.033 83 F CB 1.624 40.574 39.000 -0.083 0.000 1.126 83 F HN 0.837 nan 8.300 nan 0.000 0.462 84 G N 1.656 110.562 108.800 0.177 0.000 2.572 84 G HA2 0.479 4.439 3.960 0.000 0.000 0.261 84 G HA3 0.479 4.439 3.960 0.000 0.000 0.261 84 G C -1.095 173.862 174.900 0.096 0.000 1.197 84 G CA -0.494 44.716 45.100 0.183 0.000 0.870 84 G HN 0.454 nan 8.290 nan 0.000 0.548 85 V N 0.884 120.833 119.914 0.058 0.000 2.370 85 V HA 0.228 4.348 4.120 0.000 0.000 0.283 85 V C 1.015 177.103 176.094 -0.011 0.000 1.023 85 V CA -0.356 61.950 62.300 0.009 0.000 0.857 85 V CB 1.319 33.151 31.823 0.015 0.000 0.985 85 V HN 0.995 nan 8.190 nan 0.000 0.443 86 Q N 3.610 123.379 119.800 -0.051 0.000 2.250 86 Q HA 0.160 4.501 4.340 0.000 0.000 0.200 86 Q C 0.564 176.543 176.000 -0.035 0.000 0.941 86 Q CA 0.909 56.681 55.803 -0.051 0.000 0.872 86 Q CB 0.678 29.361 28.738 -0.091 0.000 0.965 86 Q HN 0.826 nan 8.270 nan 0.000 0.480 87 E N -0.169 120.008 120.200 -0.038 0.000 2.363 87 E HA 0.351 4.701 4.350 0.000 0.000 0.281 87 E C -1.629 174.993 176.600 0.037 0.000 0.953 87 E CA -0.497 55.906 56.400 0.005 0.000 0.778 87 E CB 1.545 31.255 29.700 0.016 0.000 1.220 87 E HN 0.213 nan 8.360 nan 0.000 0.431 88 I N 5.015 125.620 120.570 0.058 0.000 2.339 88 I HA 0.372 4.542 4.170 0.000 0.000 0.290 88 I C -0.358 175.827 176.117 0.114 0.000 0.994 88 I CA -0.642 60.706 61.300 0.080 0.000 1.191 88 I CB 1.206 39.239 38.000 0.056 0.000 1.343 88 I HN 0.406 nan 8.210 nan 0.000 0.458 89 I N 7.128 127.797 120.570 0.165 0.000 2.359 89 I HA 0.360 4.530 4.170 0.000 0.000 0.284 89 I C -0.357 175.928 176.117 0.280 0.000 1.018 89 I CA -0.529 60.892 61.300 0.202 0.000 1.173 89 I CB 1.065 39.176 38.000 0.186 0.000 1.326 89 I HN 0.322 nan 8.210 nan 0.000 0.462 90 I N 5.038 125.749 120.570 0.236 0.000 2.392 90 I HA 0.211 4.381 4.170 0.000 0.000 0.295 90 I C 0.631 176.935 176.117 0.311 0.000 0.985 90 I CA -0.510 60.916 61.300 0.210 0.000 1.221 90 I CB 1.089 39.164 38.000 0.124 0.000 1.366 90 I HN 0.521 nan 8.210 nan 0.000 0.467 91 H N 5.594 124.736 119.070 0.119 0.000 3.125 91 H HA -0.080 4.476 4.556 0.000 0.000 0.310 91 H C 0.599 175.998 175.328 0.118 0.000 0.980 91 H CA 0.483 56.547 56.048 0.027 0.000 1.422 91 H CB 0.848 30.377 29.762 -0.388 0.000 1.432 91 H HN 0.616 nan 8.280 nan 0.000 0.577 92 D N 2.269 122.761 120.400 0.153 0.000 2.351 92 D HA -0.167 4.473 4.640 0.000 0.000 0.216 92 D C 1.102 177.479 176.300 0.127 0.000 0.968 92 D CA 1.091 55.175 54.000 0.141 0.000 0.899 92 D CB 0.010 40.855 40.800 0.075 0.000 0.907 92 D HN 0.586 nan 8.370 nan 0.000 0.514 93 Q N -1.357 118.575 119.800 0.219 0.000 2.319 93 Q HA 0.036 4.376 4.340 0.000 0.000 0.202 93 Q C -0.369 175.511 176.000 -0.201 0.000 0.896 93 Q CA -0.400 55.285 55.803 -0.197 0.000 0.942 93 Q CB 0.203 28.445 28.738 -0.826 0.000 1.083 93 Q HN 0.456 nan 8.270 nan 0.000 0.510 94 Y N 1.414 121.681 120.300 -0.055 0.000 2.526 94 Y HA -0.066 4.484 4.550 0.000 0.000 0.330 94 Y C 0.759 176.655 175.900 -0.006 0.000 1.156 94 Y CA 0.677 58.776 58.100 -0.001 0.000 1.419 94 Y CB 0.526 39.010 38.460 0.039 0.000 1.250 94 Y HN -0.247 nan 8.280 nan 0.000 0.540 95 K N 5.417 125.206 120.400 -1.018 0.000 2.485 95 K HA 0.250 4.571 4.320 0.000 0.000 0.200 95 K C -0.740 175.226 176.600 -1.056 0.000 1.344 95 K CA 0.843 56.658 56.287 -0.786 0.000 0.948 95 K CB 0.515 32.792 32.500 -0.372 0.000 1.454 95 K HN 0.880 nan 8.250 nan 0.000 0.502 96 M N -2.813 116.225 119.600 -0.937 0.000 2.562 96 M HA 0.512 4.992 4.480 0.000 0.000 0.281 96 M C 0.326 176.558 176.300 -0.113 0.000 1.195 96 M CA -0.459 54.585 55.300 -0.427 0.000 0.888 96 M CB 1.702 34.142 32.600 -0.266 0.000 1.731 96 M HN -0.105 nan 8.290 nan 0.000 0.493 97 A N 1.106 123.960 122.820 0.057 0.000 1.896 97 A HA -0.193 4.127 4.320 0.000 0.000 0.220 97 A C 1.623 178.996 177.584 -0.353 0.000 1.206 97 A CA 2.633 54.654 52.037 -0.026 0.000 0.647 97 A CB -1.143 17.721 19.000 -0.227 0.000 0.828 97 A HN 0.990 nan 8.150 nan 0.000 0.455 98 E N -0.269 119.468 120.200 -0.771 0.000 2.401 98 E HA -0.060 4.290 4.350 0.000 0.000 0.199 98 E C 1.567 177.935 176.600 -0.387 0.000 1.023 98 E CA 0.943 56.680 56.400 -1.105 0.000 0.859 98 E CB -0.089 28.984 29.700 -1.045 0.000 0.780 98 E HN 0.536 nan 8.360 nan 0.000 0.523 99 S N -0.440 115.133 115.700 -0.211 0.000 2.556 99 S HA 0.270 4.740 4.470 0.000 0.000 0.216 99 S C 0.540 175.155 174.600 0.025 0.000 0.970 99 S CA 0.267 58.421 58.200 -0.076 0.000 0.912 99 S CB 0.843 63.983 63.200 -0.099 0.000 0.790 99 S HN 0.488 nan 8.310 nan 0.000 0.504 100 G N 0.510 109.339 108.800 0.048 0.000 2.610 100 G HA2 -0.161 3.799 3.960 0.000 0.000 0.304 100 G HA3 -0.161 3.799 3.960 0.000 0.000 0.304 100 G C -0.405 174.580 174.900 0.142 0.000 1.309 100 G CA -0.450 44.677 45.100 0.046 0.000 0.906 100 G HN 0.291 nan 8.290 nan 0.000 0.521 101 Y N -1.425 118.863 120.300 -0.020 0.000 3.978 101 Y HA -0.189 4.361 4.550 0.000 0.000 0.219 101 Y C 1.103 176.927 175.900 -0.127 0.000 1.153 101 Y CA 1.391 59.369 58.100 -0.203 0.000 1.718 101 Y CB -1.122 37.174 38.460 -0.272 0.000 1.541 101 Y HN 0.754 nan 8.280 nan 0.000 0.640 102 D N 1.677 122.085 120.400 0.013 0.000 2.551 102 D HA 0.397 5.037 4.640 0.000 0.000 0.223 102 D C -0.164 175.996 176.300 -0.234 0.000 1.144 102 D CA 0.330 54.316 54.000 -0.024 0.000 1.025 102 D CB -0.335 40.554 40.800 0.149 0.000 1.085 102 D HN 0.453 nan 8.370 nan 0.000 0.506 103 I N 0.806 121.159 120.570 -0.362 0.000 2.752 103 I HA 0.676 4.846 4.170 0.000 0.000 0.295 103 I C -1.824 174.150 176.117 -0.239 0.000 1.219 103 I CA -0.586 60.492 61.300 -0.370 0.000 1.030 103 I CB 1.750 39.329 38.000 -0.703 0.000 1.259 103 I HN 0.236 nan 8.210 nan 0.000 0.423 104 A N 7.001 129.802 122.820 -0.032 0.000 2.594 104 A HA 0.810 5.130 4.320 0.000 0.000 0.295 104 A C -2.153 175.586 177.584 0.258 0.000 1.071 104 A CA -0.540 51.588 52.037 0.151 0.000 0.685 104 A CB 1.743 20.753 19.000 0.017 0.000 1.285 104 A HN 0.629 nan 8.150 nan 0.000 0.405 105 L N 1.107 122.528 121.223 0.331 0.000 2.346 105 L HA 0.597 4.937 4.340 0.000 0.000 0.274 105 L C -0.973 176.068 176.870 0.285 0.000 1.007 105 L CA -0.515 54.516 54.840 0.319 0.000 0.818 105 L CB 1.834 44.069 42.059 0.294 0.000 1.284 105 L HN 0.610 nan 8.230 nan 0.000 0.424 106 L N 3.556 124.934 121.223 0.258 0.000 2.298 106 L HA 0.450 4.790 4.340 0.000 0.000 0.284 106 L C -0.208 176.669 176.870 0.011 0.000 1.013 106 L CA -0.513 54.401 54.840 0.125 0.000 0.824 106 L CB 1.657 43.760 42.059 0.072 0.000 1.221 106 L HN 0.513 nan 8.230 nan 0.000 0.418 107 K N 4.747 125.045 120.400 -0.170 0.000 2.262 107 K HA 0.479 4.799 4.320 0.000 0.000 0.282 107 K C -0.615 175.742 176.600 -0.405 0.000 1.066 107 K CA -0.534 55.346 56.287 -0.679 0.000 0.901 107 K CB 0.743 32.826 32.500 -0.694 0.000 1.089 107 K HN 0.524 nan 8.250 nan 0.000 0.476 108 L N 3.836 124.799 121.223 -0.434 0.000 2.436 108 L HA 0.124 4.464 4.340 0.000 0.000 0.265 108 L C 1.406 178.161 176.870 -0.192 0.000 1.168 108 L CA -0.184 54.516 54.840 -0.233 0.000 0.815 108 L CB 0.844 42.759 42.059 -0.240 0.000 1.109 108 L HN 0.770 nan 8.230 nan 0.000 0.462 109 E N 0.099 120.253 120.200 -0.078 0.000 2.208 109 E HA -0.079 4.271 4.350 0.000 0.000 0.193 109 E C 0.176 176.743 176.600 -0.056 0.000 0.988 109 E CA 1.130 57.492 56.400 -0.063 0.000 0.828 109 E CB 0.225 29.909 29.700 -0.027 0.000 0.763 109 E HN 0.806 nan 8.360 nan 0.000 0.478 110 T N -1.638 112.913 114.554 -0.006 0.000 2.901 110 T HA 0.360 4.710 4.350 0.000 0.000 0.293 110 T C -0.028 174.666 174.700 -0.010 0.000 1.084 110 T CA -1.042 61.068 62.100 0.016 0.000 1.008 110 T CB 1.830 70.740 68.868 0.070 0.000 1.170 110 T HN -0.034 nan 8.240 nan 0.000 0.509 111 T N -0.629 113.903 114.554 -0.037 0.000 2.909 111 T HA 0.575 4.925 4.350 0.000 0.000 0.286 111 T C 0.117 174.759 174.700 -0.096 0.000 1.002 111 T CA -0.759 61.262 62.100 -0.132 0.000 1.074 111 T CB 0.742 69.526 68.868 -0.139 0.000 0.984 111 T HN 0.595 nan 8.240 nan 0.000 0.495 112 V N 3.659 123.387 119.914 -0.310 0.000 2.530 112 V HA 0.205 4.325 4.120 0.000 0.000 0.282 112 V C 0.431 176.409 176.094 -0.194 0.000 1.048 112 V CA -0.844 61.309 62.300 -0.244 0.000 0.997 112 V CB 0.371 32.002 31.823 -0.320 0.000 0.987 112 V HN 0.845 nan 8.190 nan 0.000 0.477 113 N N 4.156 122.862 118.700 0.009 0.000 2.406 113 N HA 0.251 4.991 4.740 0.000 0.000 0.251 113 N C -0.586 174.973 175.510 0.082 0.000 1.069 113 N CA -0.301 52.725 53.050 -0.039 0.000 0.947 113 N CB 0.634 39.138 38.487 0.029 0.000 1.111 113 N HN 0.468 nan 8.380 nan 0.000 0.497 114 Y N 1.234 121.566 120.300 0.052 0.000 2.578 114 Y HA 0.308 4.858 4.550 0.000 0.000 0.339 114 Y C 1.020 176.951 175.900 0.052 0.000 1.231 114 Y CA -0.760 57.373 58.100 0.055 0.000 1.461 114 Y CB 0.207 38.698 38.460 0.051 0.000 1.323 114 Y HN 0.515 nan 8.280 nan 0.000 0.590 115 A N 1.517 124.473 122.820 0.228 0.000 2.536 115 A HA 0.380 4.700 4.320 0.000 0.000 0.293 115 A C 0.425 178.060 177.584 0.084 0.000 1.119 115 A CA -0.590 51.524 52.037 0.128 0.000 0.654 115 A CB 0.520 19.582 19.000 0.105 0.000 1.291 115 A HN 0.557 nan 8.150 nan 0.000 0.439 116 D N 0.597 121.027 120.400 0.050 0.000 2.221 116 D HA -0.122 4.518 4.640 0.000 0.000 0.204 116 D C 1.920 178.219 176.300 -0.001 0.000 0.982 116 D CA 2.054 56.064 54.000 0.017 0.000 0.857 116 D CB 0.004 40.806 40.800 0.003 0.000 0.934 116 D HN 0.579 nan 8.370 nan 0.000 0.475 117 S N -0.479 115.235 115.700 0.024 0.000 2.524 117 S HA -0.024 4.446 4.470 0.000 0.000 0.216 117 S C 0.738 175.364 174.600 0.044 0.000 0.987 117 S CA -0.286 57.925 58.200 0.018 0.000 0.909 117 S CB 0.130 63.354 63.200 0.040 0.000 0.781 117 S HN 0.350 nan 8.310 nan 0.000 0.521 118 Q N 0.468 120.316 119.800 0.080 0.000 2.334 118 Q HA 0.671 5.011 4.340 0.000 0.000 0.249 118 Q C -1.134 174.939 176.000 0.122 0.000 0.909 118 Q CA -1.023 54.853 55.803 0.122 0.000 0.823 118 Q CB 1.390 30.242 28.738 0.190 0.000 1.353 118 Q HN 0.405 nan 8.270 nan 0.000 0.433 122 I N 1.531 122.035 120.570 -0.110 0.000 2.392 122 I HA 0.404 4.574 4.170 0.000 0.000 0.295 122 I C 0.626 176.585 176.117 -0.264 0.000 0.985 122 I CA -0.261 60.801 61.300 -0.397 0.000 1.221 122 I CB 1.559 38.981 38.000 -0.964 0.000 1.366 122 I HN 0.575 nan 8.210 nan 0.000 0.467 123 S N 7.346 122.877 115.700 -0.282 0.000 2.562 123 S HA 0.347 4.817 4.470 0.000 0.000 0.281 123 S C -0.212 174.322 174.600 -0.110 0.000 1.333 123 S CA -0.730 57.356 58.200 -0.190 0.000 1.052 123 S CB 0.711 63.748 63.200 -0.272 0.000 0.884 123 S HN 0.573 nan 8.310 nan 0.000 0.506 124 L N 3.246 124.469 121.223 0.001 0.000 2.418 124 L HA 0.432 4.772 4.340 0.000 0.000 0.265 124 L C -1.711 175.271 176.870 0.187 0.000 1.143 124 L CA -2.290 52.591 54.840 0.069 0.000 0.809 124 L CB 0.425 42.522 42.059 0.064 0.000 1.124 124 L HN 0.544 nan 8.230 nan 0.000 0.456 125 P HA 0.077 nan 4.420 nan 0.000 0.272 125 P C -0.969 176.400 177.300 0.114 0.000 1.223 125 P CA -0.325 62.877 63.100 0.170 0.000 0.784 125 P CB 0.976 32.743 31.700 0.110 0.000 0.923 126 S N 1.418 117.156 115.700 0.064 0.000 2.578 126 S HA 0.193 4.663 4.470 0.000 0.000 0.283 126 S C 1.295 175.910 174.600 0.024 0.000 1.195 126 S CA -0.787 57.440 58.200 0.045 0.000 1.050 126 S CB 1.165 64.383 63.200 0.031 0.000 1.012 126 S HN 0.335 nan 8.310 nan 0.000 0.511 127 K N 1.649 122.064 120.400 0.025 0.000 2.211 127 K HA -0.088 4.232 4.320 0.000 0.000 0.204 127 K C 1.793 178.390 176.600 -0.004 0.000 1.047 127 K CA 1.083 57.379 56.287 0.015 0.000 0.935 127 K CB -0.282 32.228 32.500 0.015 0.000 0.728 127 K HN 0.761 nan 8.250 nan 0.000 0.452 128 G N 0.557 109.351 108.800 -0.011 0.000 2.956 128 G HA2 -0.125 3.835 3.960 0.000 0.000 0.207 128 G HA3 -0.125 3.835 3.960 0.000 0.000 0.207 128 G C 0.568 175.435 174.900 -0.055 0.000 1.162 128 G CA 0.188 45.271 45.100 -0.028 0.000 0.796 128 G HN 0.143 nan 8.290 nan 0.000 0.527 129 D N -0.254 120.109 120.400 -0.062 0.000 2.398 129 D HA 0.101 4.741 4.640 0.000 0.000 0.210 129 D C 2.254 178.482 176.300 -0.120 0.000 1.094 129 D CA -0.204 53.724 54.000 -0.120 0.000 0.839 129 D CB 0.174 40.896 40.800 -0.130 0.000 0.963 129 D HN 0.178 nan 8.370 nan 0.000 0.506 130 R N 1.324 121.791 120.500 -0.055 0.000 2.293 130 R HA -0.051 4.289 4.340 0.000 0.000 0.219 130 R C 0.685 176.942 176.300 -0.072 0.000 1.091 130 R CA 0.607 56.686 56.100 -0.034 0.000 1.004 130 R CB -0.204 30.091 30.300 -0.009 0.000 0.865 130 R HN 0.140 nan 8.270 nan 0.000 0.469 131 N N 1.692 120.332 118.700 -0.100 0.000 3.331 131 N HA 0.040 4.780 4.740 0.000 0.000 0.303 131 N C -0.572 174.842 175.510 -0.161 0.000 1.326 131 N CA 0.019 53.006 53.050 -0.105 0.000 1.207 131 N CB -0.060 38.377 38.487 -0.084 0.000 1.477 131 N HN 0.221 nan 8.380 nan 0.000 0.541 132 I N -2.266 118.093 120.570 -0.352 0.000 2.599 132 I HA 0.346 4.516 4.170 0.000 0.000 0.285 132 I C -1.391 174.571 176.117 -0.258 0.000 1.168 132 I CA -1.155 59.987 61.300 -0.263 0.000 1.060 132 I CB 0.504 38.425 38.000 -0.132 0.000 1.249 132 I HN -0.232 nan 8.210 nan 0.000 0.442 133 Y N 3.705 123.971 120.300 -0.057 0.000 2.377 133 Y HA 0.328 4.878 4.550 0.000 0.000 0.330 133 Y C 1.732 177.605 175.900 -0.045 0.000 1.108 133 Y CA 0.035 58.106 58.100 -0.049 0.000 1.308 133 Y CB 1.227 39.661 38.460 -0.042 0.000 1.216 133 Y HN 0.714 nan 8.280 nan 0.000 0.518 134 T N -3.169 111.454 114.554 0.115 0.000 3.043 134 T HA 0.139 4.489 4.350 0.000 0.000 0.272 134 T C -0.116 174.623 174.700 0.066 0.000 0.990 134 T CA -0.126 62.006 62.100 0.054 0.000 0.897 134 T CB 0.099 68.982 68.868 0.026 0.000 1.111 134 T HN 0.454 nan 8.240 nan 0.000 0.529 135 D N 1.177 121.647 120.400 0.117 0.000 2.513 135 D HA 0.374 5.014 4.640 0.000 0.000 0.295 135 D C -1.094 175.383 176.300 0.294 0.000 1.202 135 D CA -0.419 53.696 54.000 0.191 0.000 0.849 135 D CB -0.035 40.885 40.800 0.201 0.000 1.116 135 D HN 0.308 nan 8.370 nan 0.000 0.502 136 c N 2.112 120.787 118.600 0.126 0.000 2.411 136 c HA 0.714 5.284 4.570 0.000 0.000 0.330 136 c C -0.650 173.441 174.090 0.001 0.000 1.224 136 c CA -0.707 55.715 56.329 0.155 0.000 1.770 136 c CB -0.009 42.474 42.510 -0.045 0.000 2.297 136 c HN 0.515 nan 8.230 nan 0.000 0.507 137 W N 1.159 122.520 121.300 0.102 0.000 2.915 137 W HA 0.653 5.313 4.660 0.000 0.000 0.337 137 W C -0.533 175.857 176.519 -0.215 0.000 1.102 137 W CA -0.638 56.687 57.345 -0.033 0.000 1.224 137 W CB 1.278 30.728 29.460 -0.017 0.000 1.416 137 W HN 0.444 nan 8.180 nan 0.000 0.503 138 V N 3.611 123.513 119.914 -0.019 0.000 2.513 138 V HA 0.841 4.961 4.120 0.000 0.000 0.299 138 V C -0.384 175.601 176.094 -0.182 0.000 1.035 138 V CA -0.319 61.937 62.300 -0.074 0.000 0.889 138 V CB 1.454 33.302 31.823 0.042 0.000 0.988 138 V HN 0.608 nan 8.190 nan 0.000 0.440 139 T N 2.679 117.061 114.554 -0.286 0.000 2.906 139 T HA 0.993 5.343 4.350 0.000 0.000 0.295 139 T C -0.161 174.356 174.700 -0.305 0.000 1.075 139 T CA -0.232 61.611 62.100 -0.428 0.000 1.005 139 T CB 1.783 70.139 68.868 -0.853 0.000 1.136 139 T HN 1.709 nan 8.240 nan 0.000 0.498 140 G N -0.435 108.121 108.800 -0.407 0.000 2.320 140 G HA2 0.341 4.301 3.960 0.000 0.000 0.297 140 G HA3 0.341 4.301 3.960 0.000 0.000 0.297 140 G C -1.343 173.317 174.900 -0.400 0.000 1.344 140 G CA -0.863 44.034 45.100 -0.339 0.000 0.851 140 G HN 0.691 nan 8.290 nan 0.000 0.567 141 W N 1.249 122.491 121.300 -0.097 0.000 3.067 141 W HA 0.412 5.072 4.660 0.000 0.000 0.417 141 W C 1.065 177.511 176.519 -0.123 0.000 1.029 141 W CA -0.162 57.080 57.345 -0.172 0.000 1.992 141 W CB 0.861 30.090 29.460 -0.384 0.000 1.122 141 W HN 0.828 nan 8.180 nan 0.000 0.681 142 G N 0.142 109.025 108.800 0.138 0.000 2.611 142 G HA2 0.110 4.070 3.960 0.000 0.000 0.273 142 G HA3 0.110 4.070 3.960 0.000 0.000 0.273 142 G C -0.669 174.400 174.900 0.281 0.000 1.305 142 G CA -0.331 44.876 45.100 0.179 0.000 1.010 142 G HN -0.080 nan 8.290 nan 0.000 0.509 143 Y N -0.628 119.708 120.300 0.059 0.000 2.652 143 Y HA 0.109 4.659 4.550 0.000 0.000 0.344 143 Y C 2.025 177.945 175.900 0.033 0.000 1.254 143 Y CA -0.139 57.987 58.100 0.045 0.000 1.480 143 Y CB 0.558 39.046 38.460 0.046 0.000 1.345 143 Y HN 0.430 nan 8.280 nan 0.000 0.617 144 R N 0.950 121.542 120.500 0.155 0.000 2.334 144 R HA 0.098 4.438 4.340 0.000 0.000 0.216 144 R C -0.421 175.928 176.300 0.082 0.000 0.905 144 R CA 0.267 56.419 56.100 0.086 0.000 1.064 144 R CB 0.257 30.581 30.300 0.039 0.000 1.046 144 R HN 0.644 nan 8.270 nan 0.000 0.508 145 K N -1.362 119.109 120.400 0.117 0.000 2.610 145 K HA 0.046 4.366 4.320 0.000 0.000 0.267 145 K C 0.001 176.699 176.600 0.163 0.000 0.943 145 K CA -0.807 55.541 56.287 0.101 0.000 0.862 145 K CB 0.745 33.273 32.500 0.046 0.000 1.376 145 K HN -0.245 nan 8.250 nan 0.000 0.412 146 L N 1.738 123.050 121.223 0.149 0.000 2.113 146 L HA -0.240 4.100 4.340 0.000 0.000 0.237 146 L C 0.408 177.428 176.870 0.250 0.000 1.113 146 L CA 2.146 57.092 54.840 0.178 0.000 0.837 146 L CB -0.612 41.512 42.059 0.108 0.000 0.929 146 L HN 0.791 nan 8.230 nan 0.000 0.449 147 R N 0.232 120.809 120.500 0.128 0.000 2.565 147 R HA 0.282 4.622 4.340 0.000 0.000 0.286 147 R C -0.608 175.645 176.300 -0.078 0.000 1.256 147 R CA -0.142 55.998 56.100 0.067 0.000 1.238 147 R CB 0.269 30.592 30.300 0.037 0.000 1.153 147 R HN 0.364 nan 8.270 nan 0.000 0.553 148 D N 1.349 121.543 120.400 -0.344 0.000 3.798 148 D HA 0.373 5.013 4.640 0.000 0.000 0.296 148 D C -0.893 174.691 176.300 -1.193 0.000 1.489 148 D CA -0.332 53.305 54.000 -0.605 0.000 0.988 148 D CB 1.183 41.744 40.800 -0.397 0.000 1.360 148 D HN 0.296 nan 8.370 nan 0.000 0.641 152 Q N 3.113 122.989 119.800 0.126 0.000 2.260 152 Q HA 0.302 4.643 4.340 0.000 0.000 0.242 152 Q C 0.800 176.916 176.000 0.193 0.000 0.932 152 Q CA -0.242 55.637 55.803 0.127 0.000 0.891 152 Q CB 1.608 30.418 28.738 0.120 0.000 1.222 152 Q HN 0.638 nan 8.270 nan 0.000 0.453 153 N N 0.816 119.601 118.700 0.142 0.000 2.109 153 N HA -0.082 4.658 4.740 0.000 0.000 0.188 153 N C -0.340 175.343 175.510 0.288 0.000 1.034 153 N CA 1.067 54.205 53.050 0.147 0.000 0.846 153 N CB 0.351 38.884 38.487 0.076 0.000 1.010 153 N HN 0.399 nan 8.380 nan 0.000 0.425 154 T N 1.588 116.270 114.554 0.214 0.000 2.806 154 T HA 0.266 4.616 4.350 0.000 0.000 0.290 154 T C -0.297 174.417 174.700 0.022 0.000 0.966 154 T CA -0.674 61.532 62.100 0.176 0.000 1.060 154 T CB 1.160 70.075 68.868 0.079 0.000 0.927 154 T HN 0.162 nan 8.240 nan 0.000 0.485 155 L N 4.671 125.800 121.223 -0.157 0.000 2.628 155 L HA 0.071 4.411 4.340 0.000 0.000 0.274 155 L C 0.250 176.904 176.870 -0.360 0.000 1.209 155 L CA 0.701 55.082 54.840 -0.766 0.000 0.930 155 L CB 0.042 41.657 42.059 -0.739 0.000 1.183 155 L HN 0.510 nan 8.230 nan 0.000 0.492 156 Q N 5.192 124.780 119.800 -0.353 0.000 2.205 156 Q HA 0.488 4.829 4.340 0.000 0.000 0.249 156 Q C -0.720 175.192 176.000 -0.147 0.000 0.948 156 Q CA -0.547 55.166 55.803 -0.150 0.000 0.895 156 Q CB 1.873 30.560 28.738 -0.086 0.000 1.249 156 Q HN 0.707 nan 8.270 nan 0.000 0.458 157 K N -1.310 119.094 120.400 0.007 0.000 2.469 157 K HA 0.896 5.216 4.320 0.000 0.000 0.254 157 K C -1.614 175.133 176.600 0.245 0.000 0.939 157 K CA -1.041 55.299 56.287 0.089 0.000 0.812 157 K CB 2.112 34.781 32.500 0.281 0.000 1.301 157 K HN 0.490 nan 8.250 nan 0.000 0.433 158 A N 1.946 124.924 122.820 0.263 0.000 2.488 158 A HA 0.417 4.737 4.320 0.000 0.000 0.295 158 A C -1.567 175.938 177.584 -0.132 0.000 1.045 158 A CA -0.885 51.227 52.037 0.125 0.000 0.703 158 A CB 1.661 20.696 19.000 0.058 0.000 1.271 158 A HN 0.745 nan 8.150 nan 0.000 0.400 159 K N 2.700 122.723 120.400 -0.628 0.000 2.276 159 K HA 0.650 4.970 4.320 0.000 0.000 0.285 159 K C -1.225 175.133 176.600 -0.402 0.000 1.062 159 K CA -0.080 55.529 56.287 -1.131 0.000 0.918 159 K CB 0.288 31.865 32.500 -1.539 0.000 1.055 159 K HN 0.626 nan 8.250 nan 0.000 0.477 160 I N 6.921 127.264 120.570 -0.377 0.000 2.533 160 I HA 0.323 4.493 4.170 0.000 0.000 0.290 160 I C -2.208 173.674 176.117 -0.391 0.000 1.056 160 I CA -2.519 58.570 61.300 -0.352 0.000 1.057 160 I CB 2.196 40.064 38.000 -0.220 0.000 1.240 160 I HN 0.588 nan 8.210 nan 0.000 0.423 161 P HA 0.266 nan 4.420 nan 0.000 0.279 161 P C -0.684 176.462 177.300 -0.257 0.000 1.239 161 P CA -0.311 62.592 63.100 -0.328 0.000 0.789 161 P CB 1.176 32.673 31.700 -0.339 0.000 0.933 162 L N 2.077 123.205 121.223 -0.158 0.000 2.452 162 L HA 0.315 4.655 4.340 0.000 0.000 0.267 162 L C 0.584 177.397 176.870 -0.095 0.000 1.188 162 L CA -0.489 54.281 54.840 -0.116 0.000 0.821 162 L CB 0.548 42.578 42.059 -0.049 0.000 1.102 162 L HN 0.158 nan 8.230 nan 0.000 0.470 163 V N -0.269 119.603 119.914 -0.070 0.000 2.864 163 V HA 0.343 4.463 4.120 0.000 0.000 0.314 163 V C 0.190 176.270 176.094 -0.023 0.000 1.073 163 V CA -0.768 61.503 62.300 -0.049 0.000 0.956 163 V CB 2.336 34.132 31.823 -0.044 0.000 1.023 163 V HN 0.919 nan 8.190 nan 0.000 0.435 164 T N -0.209 114.336 114.554 -0.014 0.000 2.898 164 T HA 0.117 4.467 4.350 0.000 0.000 0.301 164 T C 0.983 175.689 174.700 0.010 0.000 1.049 164 T CA -0.039 62.060 62.100 -0.002 0.000 1.095 164 T CB 0.233 69.100 68.868 -0.002 0.000 0.976 164 T HN 0.651 nan 8.240 nan 0.000 0.539 165 N N 0.468 119.179 118.700 0.019 0.000 2.223 165 N HA -0.147 4.593 4.740 0.000 0.000 0.185 165 N C 1.880 177.414 175.510 0.040 0.000 1.016 165 N CA 1.054 54.123 53.050 0.032 0.000 0.863 165 N CB -0.033 38.480 38.487 0.042 0.000 0.983 165 N HN 0.831 nan 8.380 nan 0.000 0.429 166 E N 1.244 121.462 120.200 0.030 0.000 2.077 166 E HA -0.230 4.120 4.350 0.000 0.000 0.193 166 E C 1.765 178.384 176.600 0.032 0.000 0.989 166 E CA 1.018 57.437 56.400 0.031 0.000 0.800 166 E CB 0.133 29.845 29.700 0.020 0.000 0.746 166 E HN 0.176 nan 8.360 nan 0.000 0.452 167 E N 0.247 120.461 120.200 0.022 0.000 2.106 167 E HA -0.162 4.188 4.350 0.000 0.000 0.192 167 E C 1.938 178.558 176.600 0.033 0.000 0.984 167 E CA 1.210 57.621 56.400 0.018 0.000 0.806 167 E CB -0.706 28.996 29.700 0.004 0.000 0.750 167 E HN 0.323 nan 8.360 nan 0.000 0.458 168 c N 0.281 118.910 118.600 0.048 0.000 2.446 168 c HA -0.075 4.495 4.570 0.000 0.000 0.277 168 c C 2.681 176.865 174.090 0.156 0.000 1.275 168 c CA 1.403 57.788 56.329 0.094 0.000 1.727 168 c CB -0.994 41.557 42.510 0.068 0.000 2.010 168 c HN 0.574 nan 8.230 nan 0.000 0.486 169 Q N 1.341 121.214 119.800 0.122 0.000 2.181 169 Q HA -0.213 4.127 4.340 0.000 0.000 0.205 169 Q C 2.181 178.257 176.000 0.128 0.000 0.980 169 Q CA 2.098 57.988 55.803 0.145 0.000 0.862 169 Q CB -0.553 28.247 28.738 0.103 0.000 0.905 169 Q HN 0.744 nan 8.270 nan 0.000 0.429 170 K N -0.821 119.624 120.400 0.076 0.000 2.211 170 K HA -0.104 4.216 4.320 0.000 0.000 0.203 170 K C 1.269 177.876 176.600 0.011 0.000 1.050 170 K CA 0.821 57.133 56.287 0.042 0.000 0.945 170 K CB 0.176 32.689 32.500 0.021 0.000 0.732 170 K HN 0.065 nan 8.250 nan 0.000 0.451 171 R N -0.518 119.975 120.500 -0.012 0.000 2.276 171 R HA 0.084 4.424 4.340 0.000 0.000 0.196 171 R C -0.132 175.950 176.300 -0.363 0.000 0.961 171 R CA 0.461 56.451 56.100 -0.184 0.000 1.024 171 R CB -0.006 30.145 30.300 -0.250 0.000 0.940 171 R HN 0.153 nan 8.270 nan 0.000 0.480 172 Y N -1.148 119.200 120.300 0.080 0.000 2.477 172 Y HA 0.346 4.896 4.550 0.000 0.000 0.347 172 Y C 1.411 177.433 175.900 0.204 0.000 0.981 172 Y CA -0.541 57.664 58.100 0.174 0.000 1.033 172 Y CB 1.918 40.481 38.460 0.172 0.000 1.245 172 Y HN 0.150 nan 8.280 nan 0.000 0.455 173 G N 0.989 109.903 108.800 0.190 0.000 2.359 173 G HA2 -0.352 3.608 3.960 0.000 0.000 0.311 173 G HA3 -0.352 3.608 3.960 0.000 0.000 0.311 173 G C -0.037 174.797 174.900 -0.109 0.000 1.025 173 G CA 1.732 46.849 45.100 0.028 0.000 0.694 173 G HN 0.755 nan 8.290 nan 0.000 0.542 174 H N -2.121 117.038 119.070 0.150 0.000 2.754 174 H HA 0.718 5.274 4.556 0.000 0.000 0.352 174 H C -0.192 175.204 175.328 0.113 0.000 1.213 174 H CA -0.803 55.316 56.048 0.118 0.000 1.244 174 H CB 1.246 31.125 29.762 0.194 0.000 1.843 174 H HN 0.043 nan 8.280 nan 0.000 0.587 175 K N 1.705 122.243 120.400 0.230 0.000 2.449 175 K HA 0.284 4.604 4.320 0.000 0.000 0.257 175 K C -1.454 175.241 176.600 0.158 0.000 0.989 175 K CA -0.387 55.991 56.287 0.152 0.000 0.916 175 K CB 0.103 32.657 32.500 0.090 0.000 1.136 175 K HN 0.433 nan 8.250 nan 0.000 0.439 176 I N 5.266 125.926 120.570 0.150 0.000 2.294 176 I HA 0.091 4.261 4.170 0.000 0.000 0.295 176 I C 0.785 176.948 176.117 0.076 0.000 1.098 176 I CA -0.157 61.209 61.300 0.109 0.000 1.277 176 I CB -0.052 38.003 38.000 0.092 0.000 1.434 176 I HN 0.728 nan 8.210 nan 0.000 0.498 177 T N 2.969 117.548 114.554 0.042 0.000 2.824 177 T HA 0.195 4.545 4.350 0.000 0.000 0.277 177 T C 1.540 176.232 174.700 -0.014 0.000 0.975 177 T CA -0.372 61.733 62.100 0.008 0.000 0.966 177 T CB 0.862 69.669 68.868 -0.101 0.000 1.054 177 T HN 0.665 nan 8.240 nan 0.000 0.533 178 H N -0.053 119.002 119.070 -0.026 0.000 2.563 178 H HA 0.159 4.715 4.556 0.000 0.000 0.272 178 H C 0.885 176.178 175.328 -0.059 0.000 1.005 178 H CA 0.423 56.450 56.048 -0.035 0.000 1.171 178 H CB -0.175 29.565 29.762 -0.038 0.000 1.351 178 H HN 0.639 nan 8.280 nan 0.000 0.602 179 K N 0.400 120.530 120.400 -0.450 0.000 2.417 179 K HA 0.242 4.562 4.320 0.000 0.000 0.196 179 K C 0.152 176.686 176.600 -0.110 0.000 1.023 179 K CA 0.052 56.121 56.287 -0.363 0.000 1.122 179 K CB 0.490 32.647 32.500 -0.572 0.000 0.850 179 K HN 0.276 nan 8.250 nan 0.000 0.521 180 M N 0.645 120.205 119.600 -0.067 0.000 2.662 180 M HA 0.489 4.969 4.480 0.000 0.000 0.310 180 M C -0.991 175.314 176.300 0.009 0.000 1.204 180 M CA -0.845 54.451 55.300 -0.006 0.000 0.891 180 M CB 2.581 35.177 32.600 -0.005 0.000 1.732 180 M HN -0.086 nan 8.290 nan 0.000 0.467 181 I N 0.484 121.070 120.570 0.026 0.000 2.656 181 I HA 0.551 4.721 4.170 0.000 0.000 0.292 181 I C -1.599 174.546 176.117 0.047 0.000 1.144 181 I CA -0.420 60.895 61.300 0.024 0.000 1.038 181 I CB 1.542 39.552 38.000 0.016 0.000 1.244 181 I HN 0.786 nan 8.210 nan 0.000 0.420 182 c N 5.427 124.036 118.600 0.014 0.000 2.562 182 c HA 1.003 5.573 4.570 0.000 0.000 0.332 182 c C 0.003 174.090 174.090 -0.006 0.000 1.201 182 c CA -0.462 55.888 56.329 0.035 0.000 1.803 182 c CB 1.020 43.520 42.510 -0.017 0.000 2.328 182 c HN 0.838 nan 8.230 nan 0.000 0.500 183 A N 0.905 123.745 122.820 0.034 0.000 2.459 183 A HA 0.748 5.069 4.320 0.000 0.000 0.296 183 A C -1.808 175.744 177.584 -0.054 0.000 1.039 183 A CA -0.353 51.636 52.037 -0.081 0.000 0.698 183 A CB 0.627 19.493 19.000 -0.222 0.000 1.261 183 A HN 0.762 nan 8.150 nan 0.000 0.405 184 Y N 1.103 121.388 120.300 -0.025 0.000 2.342 184 Y HA 0.479 5.029 4.550 0.000 0.000 0.334 184 Y C 1.649 177.534 175.900 -0.025 0.000 1.067 184 Y CA -0.422 57.661 58.100 -0.029 0.000 1.128 184 Y CB 1.745 40.185 38.460 -0.032 0.000 1.200 184 Y HN 0.919 nan 8.280 nan 0.000 0.464 185 R N 1.697 122.269 120.500 0.120 0.000 2.117 185 R HA -0.181 4.159 4.340 0.000 0.000 0.243 185 R C 1.540 177.874 176.300 0.057 0.000 1.143 185 R CA 2.137 58.272 56.100 0.057 0.000 0.968 185 R CB 0.086 30.410 30.300 0.040 0.000 0.863 185 R HN 0.872 nan 8.270 nan 0.000 0.444 186 E N 0.202 120.449 120.200 0.079 0.000 2.502 186 E HA 0.035 4.385 4.350 0.000 0.000 0.194 186 E C 0.403 177.026 176.600 0.038 0.000 1.062 186 E CA 0.719 57.141 56.400 0.038 0.000 0.867 186 E CB 0.001 29.707 29.700 0.009 0.000 0.888 186 E HN 0.403 nan 8.360 nan 0.000 0.510 187 G N 2.065 110.918 108.800 0.087 0.000 2.892 187 G HA2 -0.283 3.677 3.960 0.000 0.000 0.686 187 G HA3 -0.283 3.677 3.960 0.000 0.000 0.686 187 G C -0.728 174.201 174.900 0.048 0.000 1.244 187 G CA 0.063 45.211 45.100 0.081 0.000 0.947 187 G HN 0.286 nan 8.290 nan 0.000 0.584 188 K N 0.388 120.834 120.400 0.078 0.000 7.247 188 K HA -0.033 4.287 4.320 0.000 0.000 0.645 188 K C -0.248 176.435 176.600 0.138 0.000 2.569 188 K CA 1.783 58.137 56.287 0.112 0.000 1.924 188 K CB -0.100 32.501 32.500 0.169 0.000 1.930 188 K HN 1.278 nan 8.250 nan 0.000 0.292 189 D N -0.460 119.996 120.400 0.093 0.000 2.807 189 D HA 0.525 5.165 4.640 0.000 0.000 0.279 189 D C -1.522 174.817 176.300 0.065 0.000 1.247 189 D CA 0.242 54.292 54.000 0.083 0.000 0.749 189 D CB 0.968 41.807 40.800 0.065 0.000 1.264 189 D HN 0.506 nan 8.370 nan 0.000 0.421 190 A N 0.007 122.859 122.820 0.054 0.000 2.272 190 A HA 0.733 5.053 4.320 0.000 0.000 0.275 190 A C 0.086 177.677 177.584 0.012 0.000 1.096 190 A CA -0.032 52.023 52.037 0.030 0.000 0.822 190 A CB 0.633 19.631 19.000 -0.002 0.000 1.088 190 A HN 0.731 nan 8.150 nan 0.000 0.495 191 c N -0.784 117.826 118.600 0.016 0.000 3.316 191 c HA 0.569 5.139 4.570 0.000 0.000 0.360 191 c C -0.149 173.908 174.090 -0.055 0.000 1.560 191 c CA -0.850 55.484 56.329 0.008 0.000 1.229 191 c CB 0.930 43.485 42.510 0.075 0.000 1.823 191 c HN 1.062 nan 8.230 nan 0.000 0.440 192 K N 0.609 120.895 120.400 -0.190 0.000 2.504 192 K HA 0.360 4.680 4.320 0.000 0.000 0.278 192 K C 1.034 177.431 176.600 -0.339 0.000 1.025 192 K CA 1.874 57.931 56.287 -0.384 0.000 1.093 192 K CB -0.197 31.811 32.500 -0.820 0.000 0.873 192 K HN 1.503 nan 8.250 nan 0.000 0.483 193 G N 3.658 112.404 108.800 -0.091 0.000 2.232 193 G HA2 -0.206 3.754 3.960 0.000 0.000 0.226 193 G HA3 -0.206 3.754 3.960 0.000 0.000 0.226 193 G C 0.467 175.529 174.900 0.269 0.000 0.996 193 G CA 0.236 45.419 45.100 0.138 0.000 0.626 193 G HN 0.755 nan 8.290 nan 0.000 0.509 194 D N 1.128 121.612 120.400 0.139 0.000 2.348 194 D HA 0.190 4.830 4.640 0.000 0.000 0.211 194 D C 1.350 177.724 176.300 0.124 0.000 0.998 194 D CA 0.717 54.801 54.000 0.139 0.000 0.873 194 D CB 0.102 40.943 40.800 0.067 0.000 0.925 194 D HN 0.369 nan 8.370 nan 0.000 0.524 195 S N -0.386 115.378 115.700 0.106 0.000 2.573 195 S HA 0.257 4.727 4.470 0.000 0.000 0.297 195 S C 1.597 176.216 174.600 0.033 0.000 1.280 195 S CA 0.856 59.109 58.200 0.088 0.000 1.061 195 S CB 0.873 64.157 63.200 0.141 0.000 0.812 195 S HN 0.485 nan 8.310 nan 0.000 0.500 196 G N 2.095 110.904 108.800 0.016 0.000 2.284 196 G HA2 -0.218 3.742 3.960 0.000 0.000 0.247 196 G HA3 -0.218 3.742 3.960 0.000 0.000 0.247 196 G C 0.562 175.514 174.900 0.086 0.000 1.012 196 G CA 0.258 45.364 45.100 0.011 0.000 0.618 196 G HN 1.116 nan 8.290 nan 0.000 0.521 197 G N -0.165 108.706 108.800 0.117 0.000 2.468 197 G HA2 0.721 4.681 3.960 0.000 0.000 0.264 197 G HA3 0.721 4.681 3.960 0.000 0.000 0.264 197 G C 0.476 175.458 174.900 0.137 0.000 1.460 197 G CA 1.574 46.756 45.100 0.137 0.000 1.060 197 G HN 2.100 nan 8.290 nan 0.000 0.543 202 V N 1.856 121.689 119.914 -0.134 0.000 3.202 202 V HA -0.255 3.865 4.120 0.000 0.000 0.258 202 V C 0.058 176.033 176.094 -0.198 0.000 1.750 202 V CA 1.328 63.555 62.300 -0.122 0.000 1.639 202 V CB -0.139 31.658 31.823 -0.044 0.000 0.838 202 V HN 0.568 nan 8.190 nan 0.000 0.434 203 W N 4.836 126.042 121.300 -0.157 0.000 2.272 203 W HA 0.559 5.219 4.660 0.000 0.000 0.318 203 W C 0.470 176.700 176.519 -0.480 0.000 1.255 203 W CA -0.020 57.201 57.345 -0.207 0.000 1.200 203 W CB 0.515 29.799 29.460 -0.294 0.000 1.170 203 W HN 0.655 nan 8.180 nan 0.000 0.549 210 V N 1.833 121.677 119.914 -0.115 0.000 2.407 210 V HA 0.424 4.544 4.120 0.000 0.000 0.245 210 V C 1.300 177.351 176.094 -0.072 0.000 1.041 210 V CA 1.669 63.874 62.300 -0.159 0.000 1.040 210 V CB -0.266 31.329 31.823 -0.380 0.000 0.671 210 V HN 0.803 nan 8.190 nan 0.000 0.455 211 G N -1.252 107.506 108.800 -0.070 0.000 2.694 211 G HA2 0.695 4.655 3.960 0.000 0.000 0.290 211 G HA3 0.695 4.655 3.960 0.000 0.000 0.290 211 G C -1.606 173.354 174.900 0.100 0.000 1.386 211 G CA -0.643 44.466 45.100 0.015 0.000 0.872 211 G HN 0.053 nan 8.290 nan 0.000 0.475 212 I N 0.963 121.640 120.570 0.178 0.000 2.418 212 I HA 0.242 4.412 4.170 0.000 0.000 0.287 212 I C 0.189 176.438 176.117 0.220 0.000 1.008 212 I CA -0.601 60.798 61.300 0.164 0.000 1.104 212 I CB 2.194 40.233 38.000 0.066 0.000 1.264 212 I HN 0.298 nan 8.210 nan 0.000 0.438 213 T N 3.980 118.666 114.554 0.221 0.000 2.822 213 T HA -0.021 4.329 4.350 0.000 0.000 0.288 213 T C 0.814 175.485 174.700 -0.048 0.000 0.991 213 T CA 0.486 62.568 62.100 -0.029 0.000 1.176 213 T CB 0.785 69.674 68.868 0.035 0.000 0.951 213 T HN 0.765 nan 8.240 nan 0.000 0.526 214 S N 3.226 118.813 115.700 -0.188 0.000 3.249 214 S HA 0.431 4.901 4.470 0.000 0.000 0.237 214 S C -0.577 174.091 174.600 0.113 0.000 1.007 214 S CA -0.394 57.850 58.200 0.073 0.000 0.811 214 S CB 0.445 63.719 63.200 0.123 0.000 0.832 214 S HN 0.868 nan 8.310 nan 0.000 0.573 215 W N -0.169 120.959 121.300 -0.288 0.000 2.895 215 W HA 0.625 5.285 4.660 0.000 0.000 0.377 215 W C -0.615 175.737 176.519 -0.279 0.000 1.191 215 W CA -0.479 56.701 57.345 -0.276 0.000 1.179 215 W CB 0.295 29.584 29.460 -0.284 0.000 1.469 215 W HN 0.567 nan 8.180 nan 0.000 0.577 216 G N 0.391 109.217 108.800 0.043 0.000 2.489 216 G HA2 0.362 4.322 3.960 0.000 0.000 0.291 216 G HA3 0.362 4.322 3.960 0.000 0.000 0.291 216 G C -2.094 172.950 174.900 0.240 0.000 1.487 216 G CA -0.939 44.114 45.100 -0.079 0.000 0.795 216 G HN 0.469 nan 8.290 nan 0.000 0.513 217 E N 0.563 120.959 120.200 0.327 0.000 1.932 217 E HA 0.513 4.863 4.350 0.000 0.000 0.275 217 E C 1.086 177.775 176.600 0.148 0.000 1.159 217 E CA 1.452 58.023 56.400 0.286 0.000 0.905 217 E CB -0.082 29.788 29.700 0.282 0.000 1.059 217 E HN 1.873 nan 8.360 nan 0.000 0.400 218 G N 2.996 111.868 108.800 0.121 0.000 2.528 218 G HA2 -0.263 3.697 3.960 0.000 0.000 0.262 218 G HA3 -0.263 3.697 3.960 0.000 0.000 0.262 218 G C -0.558 174.383 174.900 0.068 0.000 1.200 218 G CA -0.234 44.916 45.100 0.084 0.000 0.951 218 G HN 0.768 nan 8.290 nan 0.000 0.566 219 c N -0.219 118.418 118.600 0.061 0.000 2.551 219 c HA 0.826 5.396 4.570 0.000 0.000 0.332 219 c C 1.098 175.218 174.090 0.050 0.000 1.139 219 c CA 0.863 57.224 56.329 0.053 0.000 1.328 219 c CB 0.504 43.053 42.510 0.065 0.000 1.903 219 c HN 2.693 nan 8.230 nan 0.000 0.459 220 A N 2.470 125.319 122.820 0.047 0.000 2.826 220 A HA -0.221 4.099 4.320 0.000 0.000 0.274 220 A C 0.346 177.954 177.584 0.040 0.000 1.443 220 A CA 1.211 53.279 52.037 0.051 0.000 0.833 220 A CB -1.901 17.129 19.000 0.050 0.000 1.023 220 A HN 0.900 nan 8.150 nan 0.000 0.600 221 Q N -0.594 119.226 119.800 0.033 0.000 2.354 221 Q HA 0.342 4.682 4.340 0.000 0.000 0.244 221 Q C 0.722 176.727 176.000 0.009 0.000 0.969 221 Q CA -0.406 55.409 55.803 0.019 0.000 0.885 221 Q CB 0.799 29.545 28.738 0.013 0.000 1.241 221 Q HN 0.662 nan 8.270 nan 0.000 0.461 222 R N 1.380 121.881 120.500 0.003 0.000 2.623 222 R HA -0.096 4.244 4.340 0.000 0.000 0.271 222 R C -0.479 175.805 176.300 -0.026 0.000 1.043 222 R CA 0.419 56.519 56.100 -0.001 0.000 1.083 222 R CB 0.304 30.602 30.300 -0.003 0.000 0.974 222 R HN 0.762 nan 8.270 nan 0.000 0.436 223 E N 1.449 121.633 120.200 -0.027 0.000 2.539 223 E HA -0.232 4.119 4.350 0.000 0.000 0.253 223 E C -0.792 175.727 176.600 -0.135 0.000 1.145 223 E CA 0.548 56.910 56.400 -0.064 0.000 0.738 223 E CB -0.546 29.114 29.700 -0.066 0.000 1.308 223 E HN 0.562 nan 8.360 nan 0.000 0.409 224 R N -0.477 119.960 120.500 -0.105 0.000 2.718 224 R HA 0.260 4.600 4.340 0.000 0.000 0.266 224 R C -2.736 173.559 176.300 -0.009 0.000 1.776 224 R CA -1.855 54.149 56.100 -0.160 0.000 1.567 224 R CB 0.868 31.101 30.300 -0.111 0.000 1.336 224 R HN -0.011 nan 8.270 nan 0.000 0.619 225 P HA 0.017 nan 4.420 nan 0.000 0.267 225 P C 0.557 177.872 177.300 0.025 0.000 1.200 225 P CA 0.110 63.239 63.100 0.047 0.000 0.772 225 P CB 0.730 32.457 31.700 0.045 0.000 0.855 226 G N 1.155 109.949 108.800 -0.010 0.000 2.483 226 G HA2 0.404 4.364 3.960 0.000 0.000 0.248 226 G HA3 0.404 4.364 3.960 0.000 0.000 0.248 226 G C -0.719 173.994 174.900 -0.312 0.000 1.248 226 G CA -0.305 44.688 45.100 -0.179 0.000 0.838 226 G HN 0.353 nan 8.290 nan 0.000 0.566 227 V N 2.155 121.598 119.914 -0.786 0.000 2.435 227 V HA 0.483 4.603 4.120 0.000 0.000 0.290 227 V C -0.857 174.798 176.094 -0.732 0.000 1.030 227 V CA -0.567 61.242 62.300 -0.818 0.000 0.881 227 V CB 0.771 31.590 31.823 -1.672 0.000 0.983 227 V HN 0.626 nan 8.190 nan 0.000 0.445 228 Y N 0.702 120.845 120.300 -0.261 0.000 2.570 228 Y HA 0.511 5.061 4.550 0.000 0.000 0.345 228 Y C 0.709 176.567 175.900 -0.069 0.000 1.014 228 Y CA -1.053 56.971 58.100 -0.127 0.000 1.063 228 Y CB 1.667 40.071 38.460 -0.093 0.000 1.272 228 Y HN 0.492 nan 8.280 nan 0.000 0.477 229 T N 1.753 116.381 114.554 0.122 0.000 2.870 229 T HA 0.022 4.372 4.350 0.000 0.000 0.300 229 T C 0.082 174.849 174.700 0.111 0.000 0.989 229 T CA -0.362 61.780 62.100 0.070 0.000 1.139 229 T CB -0.099 68.748 68.868 -0.036 0.000 0.920 229 T HN 0.384 nan 8.240 nan 0.000 0.537 230 N N 3.600 122.379 118.700 0.131 0.000 2.508 230 N HA 0.062 4.802 4.740 0.000 0.000 0.253 230 N C 1.200 176.829 175.510 0.197 0.000 1.145 230 N CA -0.274 52.845 53.050 0.114 0.000 0.973 230 N CB 0.033 38.554 38.487 0.056 0.000 1.305 230 N HN 0.340 nan 8.380 nan 0.000 0.506 231 V N 3.259 123.273 119.914 0.167 0.000 2.317 231 V HA -0.244 3.876 4.120 0.000 0.000 0.251 231 V C 2.261 178.480 176.094 0.207 0.000 1.065 231 V CA 1.620 64.044 62.300 0.208 0.000 1.049 231 V CB -0.567 31.327 31.823 0.119 0.000 0.651 231 V HN 0.557 nan 8.190 nan 0.000 0.450 232 V N -0.044 119.946 119.914 0.127 0.000 2.568 232 V HA -0.202 3.918 4.120 0.000 0.000 0.253 232 V C 2.375 178.502 176.094 0.056 0.000 1.072 232 V CA 1.937 64.293 62.300 0.095 0.000 1.084 232 V CB -0.409 31.459 31.823 0.075 0.000 0.676 232 V HN 0.589 nan 8.190 nan 0.000 0.469 233 E N -0.966 119.229 120.200 -0.008 0.000 2.511 233 E HA -0.056 4.294 4.350 0.000 0.000 0.196 233 E C 0.697 177.050 176.600 -0.412 0.000 1.066 233 E CA 0.650 56.915 56.400 -0.224 0.000 0.871 233 E CB 0.031 29.488 29.700 -0.405 0.000 0.863 233 E HN 0.865 nan 8.360 nan 0.000 0.520 234 Y N -1.109 119.244 120.300 0.089 0.000 2.641 234 Y HA 0.023 4.573 4.550 0.000 0.000 0.248 234 Y C 1.832 177.876 175.900 0.240 0.000 1.170 234 Y CA -0.240 57.971 58.100 0.186 0.000 1.201 234 Y CB 0.204 38.755 38.460 0.152 0.000 1.232 234 Y HN -0.102 nan 8.280 nan 0.000 0.537 235 V N -2.702 117.356 119.914 0.240 0.000 2.490 235 V HA -0.204 3.916 4.120 0.000 0.000 0.250 235 V C 1.659 177.842 176.094 0.148 0.000 1.061 235 V CA 2.184 64.588 62.300 0.173 0.000 1.064 235 V CB -0.103 31.784 31.823 0.107 0.000 0.670 235 V HN 0.165 nan 8.190 nan 0.000 0.461 236 D N -0.592 119.901 120.400 0.155 0.000 2.117 236 D HA -0.162 4.478 4.640 0.000 0.000 0.198 236 D C 1.648 178.043 176.300 0.159 0.000 0.982 236 D CA 1.768 55.842 54.000 0.123 0.000 0.828 236 D CB -0.378 40.491 40.800 0.115 0.000 0.967 236 D HN 0.736 nan 8.370 nan 0.000 0.464 237 W N 1.692 123.048 121.300 0.094 0.000 2.355 237 W HA -0.117 4.543 4.660 0.000 0.000 0.309 237 W C 2.090 178.626 176.519 0.028 0.000 1.206 237 W CA 1.202 58.609 57.345 0.103 0.000 1.284 237 W CB -0.411 29.218 29.460 0.282 0.000 1.145 237 W HN -0.130 nan 8.180 nan 0.000 0.502 238 I N 0.164 120.830 120.570 0.159 0.000 2.226 238 I HA -0.305 3.865 4.170 0.000 0.000 0.245 238 I C 2.397 178.327 176.117 -0.312 0.000 1.100 238 I CA 1.279 62.493 61.300 -0.143 0.000 1.374 238 I CB -0.931 37.106 38.000 0.062 0.000 1.057 238 I HN 0.074 nan 8.210 nan 0.000 0.413 239 L N 1.078 122.202 121.223 -0.165 0.000 2.012 239 L HA -0.248 4.092 4.340 0.000 0.000 0.210 239 L C 2.501 179.228 176.870 -0.237 0.000 1.073 239 L CA 2.028 56.762 54.840 -0.178 0.000 0.748 239 L CB -0.789 41.222 42.059 -0.080 0.000 0.891 239 L HN 0.301 nan 8.230 nan 0.000 0.431 240 E N -0.836 119.226 120.200 -0.230 0.000 2.077 240 E HA -0.238 4.112 4.350 0.000 0.000 0.193 240 E C 1.818 178.208 176.600 -0.349 0.000 0.989 240 E CA 1.087 57.345 56.400 -0.237 0.000 0.800 240 E CB 0.042 29.631 29.700 -0.186 0.000 0.746 240 E HN 0.351 nan 8.360 nan 0.000 0.452 241 K N 0.100 120.152 120.400 -0.580 0.000 2.217 241 K HA -0.041 4.279 4.320 0.000 0.000 0.202 241 K C 1.901 178.138 176.600 -0.605 0.000 1.051 241 K CA 1.425 57.328 56.287 -0.640 0.000 0.952 241 K CB -0.202 31.654 32.500 -1.072 0.000 0.736 241 K HN 0.295 nan 8.250 nan 0.000 0.453 242 T N -0.770 113.342 114.554 -0.737 0.000 3.278 242 T HA 0.159 4.509 4.350 0.000 0.000 0.251 242 T C 0.328 174.799 174.700 -0.381 0.000 1.039 242 T CA -0.403 61.103 62.100 -0.990 0.000 0.935 242 T CB 0.146 68.195 68.868 -1.366 0.000 1.034 242 T HN -0.224 nan 8.240 nan 0.000 0.575 243 Q N 1.567 121.236 119.800 -0.217 0.000 2.271 243 Q HA 0.728 5.068 4.340 0.000 0.000 0.258 243 Q C -0.010 175.991 176.000 0.001 0.000 0.936 243 Q CA -0.602 55.151 55.803 -0.083 0.000 0.909 243 Q CB 1.591 30.273 28.738 -0.093 0.000 1.253 243 Q HN 0.532 nan 8.270 nan 0.000 0.440 244 A N 1.762 124.607 122.820 0.042 0.000 2.406 244 A HA 0.615 4.935 4.320 0.000 0.000 0.243 244 A C 0.012 177.611 177.584 0.026 0.000 1.082 244 A CA -0.042 52.029 52.037 0.057 0.000 0.786 244 A CB 0.632 19.666 19.000 0.056 0.000 1.029 244 A HN 0.679 nan 8.150 nan 0.000 0.495 245 V N 0.000 119.930 119.914 0.026 0.000 2.409 245 V HA 0.000 4.120 4.120 0.000 0.000 0.244 245 V CA 0.000 62.308 62.300 0.014 0.000 1.235 245 V CB 0.000 31.826 31.823 0.005 0.000 1.184 245 V HN 0.000 nan 8.190 nan 0.000 0.556