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 1jmv_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYKHILVAVD LSEESPILLK KAVGIAKRHD AKLSIIHVDV NFSXXYTGLI DATA SEQUENCE DVNMSSMQDX XXTETQKALL DLAESVDYPI SEKLSGSGDL GQVLSDAIEQ DATA SEQUENCE YDVDLLVTGH HQDFWSKLMS STRQVMNTIK IDMLVVPL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.345 55.300 0.075 0.000 0.988 1 M CB 0.000 32.687 32.600 0.145 0.000 1.302 2 Y N 1.486 121.892 120.300 0.177 0.000 2.425 2 Y HA 0.151 4.704 4.550 0.004 0.000 0.331 2 Y C 1.116 177.050 175.900 0.058 0.000 1.157 2 Y CA 0.197 58.264 58.100 -0.055 0.000 1.372 2 Y CB 0.733 38.979 38.460 -0.356 0.000 1.253 2 Y HN 0.554 nan 8.280 nan 0.000 0.536 3 K N 0.744 121.286 120.400 0.238 0.000 2.348 3 K HA 0.058 4.381 4.320 0.005 0.000 0.194 3 K C -0.268 176.467 176.600 0.224 0.000 1.052 3 K CA 0.262 56.665 56.287 0.193 0.000 1.004 3 K CB 0.548 33.139 32.500 0.151 0.000 0.873 3 K HN 0.659 nan 8.250 nan 0.000 0.523 4 H N 0.077 119.205 119.070 0.096 0.000 3.224 4 H HA 0.305 4.864 4.556 0.005 0.000 0.331 4 H C -1.451 173.875 175.328 -0.003 0.000 1.002 4 H CA -0.588 55.496 56.048 0.060 0.000 1.473 4 H CB 0.817 30.623 29.762 0.073 0.000 1.830 4 H HN -0.095 nan 8.280 nan 0.000 0.485 5 I N 5.445 126.124 120.570 0.183 0.000 2.353 5 I HA 0.137 4.310 4.170 0.005 0.000 0.293 5 I C -0.731 175.359 176.117 -0.045 0.000 0.992 5 I CA -0.767 60.505 61.300 -0.047 0.000 1.268 5 I CB 1.499 39.432 38.000 -0.112 0.000 1.387 5 I HN 0.345 nan 8.210 nan 0.000 0.478 6 L N 8.237 129.371 121.223 -0.148 0.000 2.333 6 L HA 0.573 4.915 4.340 0.005 0.000 0.280 6 L C -0.835 175.969 176.870 -0.110 0.000 1.004 6 L CA -0.385 54.373 54.840 -0.137 0.000 0.820 6 L CB 1.681 43.625 42.059 -0.191 0.000 1.247 6 L HN 0.285 nan 8.230 nan 0.000 0.416 7 V N 4.994 124.861 119.914 -0.078 0.000 2.384 7 V HA 0.728 4.851 4.120 0.005 0.000 0.287 7 V C 0.353 176.416 176.094 -0.051 0.000 1.020 7 V CA -0.533 61.726 62.300 -0.069 0.000 0.850 7 V CB 1.196 32.986 31.823 -0.057 0.000 0.987 7 V HN 0.944 nan 8.190 nan 0.000 0.436 8 A N 5.546 128.333 122.820 -0.054 0.000 2.269 8 A HA 0.731 5.054 4.320 0.005 0.000 0.302 8 A C -0.095 177.482 177.584 -0.012 0.000 1.266 8 A CA -0.395 51.617 52.037 -0.041 0.000 0.894 8 A CB 0.592 19.554 19.000 -0.063 0.000 1.147 8 A HN 1.163 nan 8.150 nan 0.000 0.537 9 V N 0.810 120.744 119.914 0.033 0.000 2.850 9 V HA 0.624 4.747 4.120 0.005 0.000 0.315 9 V C 0.352 176.540 176.094 0.157 0.000 1.064 9 V CA -0.275 62.064 62.300 0.066 0.000 0.979 9 V CB 1.926 33.784 31.823 0.059 0.000 1.039 9 V HN 0.811 nan 8.190 nan 0.000 0.452 10 D N 1.360 121.848 120.400 0.146 0.000 2.398 10 D HA 0.104 4.747 4.640 0.005 0.000 0.210 10 D C 0.925 177.313 176.300 0.146 0.000 1.094 10 D CA -0.042 54.078 54.000 0.201 0.000 0.839 10 D CB 0.070 40.972 40.800 0.171 0.000 0.963 10 D HN 0.686 nan 8.370 nan 0.000 0.506 11 L N 0.662 121.930 121.223 0.075 0.000 4.040 11 L HA -0.232 4.111 4.340 0.005 0.000 0.410 11 L C 0.535 177.409 176.870 0.005 0.000 1.187 11 L CA 0.431 55.262 54.840 -0.016 0.000 0.956 11 L CB -2.590 39.373 42.059 -0.160 0.000 2.022 11 L HN 0.266 nan 8.230 nan 0.000 0.897 12 S N -1.282 114.453 115.700 0.058 0.000 2.686 12 S HA 0.604 5.077 4.470 0.005 0.000 0.270 12 S C 1.426 176.056 174.600 0.050 0.000 1.194 12 S CA 0.126 58.361 58.200 0.058 0.000 0.990 12 S CB 1.479 64.758 63.200 0.132 0.000 1.029 12 S HN 0.285 nan 8.310 nan 0.000 0.560 13 E N -0.301 119.924 120.200 0.042 0.000 2.338 13 E HA -0.041 4.312 4.350 0.005 0.000 0.197 13 E C 1.410 178.036 176.600 0.044 0.000 1.007 13 E CA 1.415 57.833 56.400 0.031 0.000 0.849 13 E CB -0.976 28.736 29.700 0.020 0.000 0.774 13 E HN 0.807 nan 8.360 nan 0.000 0.506 14 E N -0.021 120.229 120.200 0.084 0.000 2.478 14 E HA 0.094 4.447 4.350 0.005 0.000 0.194 14 E C 2.132 178.745 176.600 0.023 0.000 1.045 14 E CA 0.577 57.013 56.400 0.059 0.000 0.868 14 E CB 0.268 30.021 29.700 0.089 0.000 0.885 14 E HN 0.393 nan 8.360 nan 0.000 0.505 15 S N 1.270 116.990 115.700 0.034 0.000 2.374 15 S HA -0.123 4.350 4.470 0.005 0.000 0.227 15 S C -0.791 173.808 174.600 -0.002 0.000 1.037 15 S CA 1.323 59.531 58.200 0.013 0.000 1.024 15 S CB -0.978 62.235 63.200 0.021 0.000 0.861 15 S HN 0.261 nan 8.310 nan 0.000 0.456 16 P HA -0.043 nan 4.420 nan 0.000 0.218 16 P C 1.185 178.479 177.300 -0.010 0.000 1.148 16 P CA 0.796 63.895 63.100 -0.002 0.000 0.822 16 P CB -0.084 31.617 31.700 0.002 0.000 0.784 17 I N -1.418 119.144 120.570 -0.014 0.000 2.252 17 I HA -0.146 4.027 4.170 0.005 0.000 0.245 17 I C 2.168 178.262 176.117 -0.039 0.000 1.102 17 I CA 1.108 62.394 61.300 -0.025 0.000 1.385 17 I CB -1.684 36.299 38.000 -0.027 0.000 1.064 17 I HN -0.013 nan 8.210 nan 0.000 0.414 18 L N 0.642 121.838 121.223 -0.046 0.000 2.046 18 L HA -0.129 4.213 4.340 0.005 0.000 0.208 18 L C 2.383 179.222 176.870 -0.052 0.000 1.077 18 L CA 1.670 56.475 54.840 -0.058 0.000 0.747 18 L CB -0.613 41.410 42.059 -0.061 0.000 0.896 18 L HN 0.097 nan 8.230 nan 0.000 0.432 19 L N -0.806 120.393 121.223 -0.039 0.000 2.046 19 L HA -0.240 4.103 4.340 0.005 0.000 0.208 19 L C 2.579 179.419 176.870 -0.050 0.000 1.077 19 L CA 1.428 56.244 54.840 -0.040 0.000 0.747 19 L CB -0.504 41.544 42.059 -0.019 0.000 0.896 19 L HN 0.238 nan 8.230 nan 0.000 0.432 20 K N 0.158 120.536 120.400 -0.036 0.000 2.063 20 K HA -0.263 4.060 4.320 0.005 0.000 0.208 20 K C 2.123 178.694 176.600 -0.049 0.000 1.048 20 K CA 1.707 57.974 56.287 -0.034 0.000 0.928 20 K CB -0.141 32.347 32.500 -0.020 0.000 0.713 20 K HN 0.152 nan 8.250 nan 0.000 0.442 21 K N 1.136 121.506 120.400 -0.050 0.000 2.057 21 K HA -0.130 4.193 4.320 0.005 0.000 0.207 21 K C 2.029 178.585 176.600 -0.072 0.000 1.049 21 K CA 1.449 57.705 56.287 -0.052 0.000 0.931 21 K CB -0.164 32.304 32.500 -0.052 0.000 0.714 21 K HN 0.110 nan 8.250 nan 0.000 0.440 22 A N 0.519 123.284 122.820 -0.092 0.000 1.969 22 A HA -0.056 4.267 4.320 0.005 0.000 0.218 22 A C 2.266 179.738 177.584 -0.187 0.000 1.169 22 A CA 1.468 53.429 52.037 -0.126 0.000 0.635 22 A CB -0.595 18.332 19.000 -0.122 0.000 0.810 22 A HN 0.175 nan 8.150 nan 0.000 0.445 23 V N -0.032 119.762 119.914 -0.200 0.000 2.343 23 V HA -0.207 3.916 4.120 0.005 0.000 0.247 23 V C 2.801 178.752 176.094 -0.237 0.000 1.051 23 V CA 1.988 64.090 62.300 -0.329 0.000 1.036 23 V CB -1.330 30.385 31.823 -0.181 0.000 0.654 23 V HN 0.614 nan 8.190 nan 0.000 0.451 24 G N -0.203 108.532 108.800 -0.108 0.000 2.440 24 G HA2 -0.224 3.739 3.960 0.005 0.000 0.218 24 G HA3 -0.224 3.739 3.960 0.005 0.000 0.218 24 G C 1.544 176.436 174.900 -0.013 0.000 1.154 24 G CA 1.083 46.157 45.100 -0.043 0.000 0.767 24 G HN 0.513 nan 8.290 nan 0.000 0.552 25 I N 1.220 121.778 120.570 -0.020 0.000 2.286 25 I HA -0.094 4.079 4.170 0.005 0.000 0.245 25 I C 3.278 179.459 176.117 0.106 0.000 1.104 25 I CA 0.807 62.151 61.300 0.073 0.000 1.397 25 I CB -0.249 37.752 38.000 0.000 0.000 1.072 25 I HN 0.230 nan 8.210 nan 0.000 0.417 26 A N 1.130 123.902 122.820 -0.081 0.000 1.908 26 A HA -0.236 4.087 4.320 0.005 0.000 0.218 26 A C 2.331 179.943 177.584 0.045 0.000 1.181 26 A CA 1.736 53.706 52.037 -0.112 0.000 0.627 26 A CB -0.467 18.195 19.000 -0.563 0.000 0.818 26 A HN 0.318 nan 8.150 nan 0.000 0.445 27 K N -0.779 119.627 120.400 0.010 0.000 2.057 27 K HA -0.099 4.224 4.320 0.005 0.000 0.207 27 K C 2.311 178.982 176.600 0.118 0.000 1.049 27 K CA 1.330 57.703 56.287 0.144 0.000 0.931 27 K CB -0.196 32.373 32.500 0.115 0.000 0.714 27 K HN 0.352 nan 8.250 nan 0.000 0.440 28 R N -0.050 120.510 120.500 0.100 0.000 2.120 28 R HA -0.095 4.248 4.340 0.005 0.000 0.234 28 R C 1.663 177.939 176.300 -0.041 0.000 1.123 28 R CA 1.098 57.219 56.100 0.035 0.000 0.975 28 R CB -0.106 30.217 30.300 0.039 0.000 0.866 28 R HN 0.439 nan 8.270 nan 0.000 0.446 29 H N -0.923 118.195 119.070 0.079 0.000 2.586 29 H HA -0.002 4.557 4.556 0.005 0.000 0.273 29 H C -0.133 175.251 175.328 0.094 0.000 0.997 29 H CA 0.055 56.156 56.048 0.088 0.000 1.177 29 H CB 0.387 30.237 29.762 0.146 0.000 1.471 29 H HN 0.120 nan 8.280 nan 0.000 0.538 30 D N 1.032 121.553 120.400 0.201 0.000 2.689 30 D HA -0.159 4.484 4.640 0.005 0.000 0.237 30 D C -0.297 176.124 176.300 0.203 0.000 1.148 30 D CA 0.616 54.726 54.000 0.183 0.000 0.656 30 D CB -0.984 39.883 40.800 0.110 0.000 1.050 30 D HN 0.505 nan 8.370 nan 0.000 0.426 31 A N 0.829 123.797 122.820 0.247 0.000 2.281 31 A HA 0.656 4.978 4.320 0.005 0.000 0.329 31 A C 0.427 178.145 177.584 0.223 0.000 1.122 31 A CA -0.697 51.466 52.037 0.209 0.000 0.850 31 A CB 0.987 20.108 19.000 0.202 0.000 1.207 31 A HN 0.185 nan 8.150 nan 0.000 0.495 32 K N -0.407 120.069 120.400 0.127 0.000 2.258 32 K HA 0.380 4.702 4.320 0.005 0.000 0.264 32 K C -1.327 175.377 176.600 0.174 0.000 1.007 32 K CA -0.206 56.115 56.287 0.057 0.000 0.941 32 K CB 0.755 33.062 32.500 -0.320 0.000 0.966 32 K HN 0.412 nan 8.250 nan 0.000 0.480 33 L N 1.047 122.394 121.223 0.208 0.000 2.406 33 L HA 0.335 4.678 4.340 0.005 0.000 0.272 33 L C -1.082 175.888 176.870 0.167 0.000 0.980 33 L CA 0.095 55.042 54.840 0.178 0.000 0.831 33 L CB 1.992 44.119 42.059 0.113 0.000 1.253 33 L HN 0.512 nan 8.230 nan 0.000 0.406 34 S N 4.743 120.540 115.700 0.161 0.000 2.634 34 S HA 0.823 5.295 4.470 0.005 0.000 0.296 34 S C -0.791 173.815 174.600 0.011 0.000 1.104 34 S CA -0.592 57.665 58.200 0.095 0.000 0.920 34 S CB 1.904 65.189 63.200 0.142 0.000 1.111 34 S HN 0.661 nan 8.310 nan 0.000 0.493 35 I N -0.389 120.172 120.570 -0.016 0.000 2.828 35 I HA 0.808 4.980 4.170 0.005 0.000 0.302 35 I C -1.365 174.734 176.117 -0.031 0.000 1.101 35 I CA -0.978 60.310 61.300 -0.020 0.000 1.031 35 I CB 1.883 39.883 38.000 0.000 0.000 1.231 35 I HN 0.725 nan 8.210 nan 0.000 0.427 36 I N 3.561 124.121 120.570 -0.016 0.000 2.775 36 I HA 0.437 4.610 4.170 0.005 0.000 0.295 36 I C -1.830 174.311 176.117 0.040 0.000 1.287 36 I CA -0.296 61.001 61.300 -0.006 0.000 1.029 36 I CB 2.279 40.252 38.000 -0.045 0.000 1.282 36 I HN 0.829 nan 8.210 nan 0.000 0.426 37 H N 6.790 125.848 119.070 -0.021 0.000 2.529 37 H HA 0.582 5.141 4.556 0.005 0.000 0.348 37 H C -1.896 173.426 175.328 -0.010 0.000 1.079 37 H CA -0.578 55.461 56.048 -0.015 0.000 1.198 37 H CB 2.105 31.862 29.762 -0.009 0.000 1.521 37 H HN 0.389 nan 8.280 nan 0.000 0.514 38 V N 5.272 124.749 119.914 -0.727 0.000 2.398 38 V HA 0.093 4.216 4.120 0.005 0.000 0.286 38 V C -0.049 175.697 176.094 -0.581 0.000 1.026 38 V CA -0.816 61.203 62.300 -0.469 0.000 0.868 38 V CB 1.491 33.142 31.823 -0.286 0.000 0.982 38 V HN 0.749 nan 8.190 nan 0.000 0.443 39 D N 3.845 124.100 120.400 -0.242 0.000 2.411 39 D HA 0.224 4.866 4.640 0.005 0.000 0.225 39 D C -0.062 176.179 176.300 -0.099 0.000 1.156 39 D CA -0.012 53.941 54.000 -0.080 0.000 0.874 39 D CB 1.821 42.649 40.800 0.046 0.000 1.034 39 D HN 0.252 nan 8.370 nan 0.000 0.502 40 V N 4.115 123.952 119.914 -0.128 0.000 2.529 40 V HA 0.080 4.203 4.120 0.005 0.000 0.292 40 V C 0.738 176.730 176.094 -0.171 0.000 1.028 40 V CA 0.338 62.550 62.300 -0.147 0.000 1.074 40 V CB 0.193 31.928 31.823 -0.148 0.000 0.958 40 V HN 0.550 nan 8.190 nan 0.000 0.481 41 N N 2.903 121.489 118.700 -0.190 0.000 2.927 41 N HA 0.371 5.114 4.740 0.005 0.000 0.248 41 N C -1.003 174.371 175.510 -0.228 0.000 1.443 41 N CA -0.930 51.956 53.050 -0.274 0.000 0.870 41 N CB 1.225 39.650 38.487 -0.105 0.000 1.444 41 N HN 0.308 nan 8.380 nan 0.000 0.519 42 F N 1.900 121.852 119.950 0.003 0.000 2.623 42 F HA -0.015 4.513 4.527 0.002 0.000 0.383 42 F C 1.775 177.586 175.800 0.018 0.000 1.077 42 F CA -0.073 57.929 58.000 0.004 0.000 1.268 42 F CB 0.273 39.278 39.000 0.009 0.000 1.053 42 F HN 0.362 nan 8.300 nan 0.000 0.571 47 T N 1.263 115.580 114.554 -0.395 0.000 3.054 47 T HA 0.662 5.015 4.350 0.005 0.000 0.255 47 T C 0.697 175.078 174.700 -0.532 0.000 1.035 47 T CA 0.188 62.071 62.100 -0.362 0.000 0.941 47 T CB 0.235 69.007 68.868 -0.160 0.000 1.026 47 T HN 1.796 nan 8.240 nan 0.000 0.533 48 G N 1.078 109.245 108.800 -1.055 0.000 2.459 48 G HA2 0.136 4.099 3.960 0.005 0.000 0.685 48 G HA3 0.136 4.099 3.960 0.005 0.000 0.685 48 G C -1.100 173.643 174.900 -0.261 0.000 1.303 48 G CA -1.130 43.574 45.100 -0.661 0.000 0.907 48 G HN 0.434 nan 8.290 nan 0.000 0.632 49 L N 0.103 121.322 121.223 -0.007 0.000 2.461 49 L HA 0.487 4.830 4.340 0.005 0.000 0.272 49 L C 0.780 177.689 176.870 0.066 0.000 1.197 49 L CA -0.202 54.703 54.840 0.108 0.000 0.836 49 L CB 0.599 42.768 42.059 0.184 0.000 1.105 49 L HN 0.435 nan 8.230 nan 0.000 0.477 50 I N 1.947 122.561 120.570 0.072 0.000 2.362 50 I HA 0.129 4.302 4.170 0.005 0.000 0.289 50 I C -0.271 175.880 176.117 0.056 0.000 0.994 50 I CA -0.468 60.864 61.300 0.054 0.000 1.158 50 I CB 1.724 39.751 38.000 0.045 0.000 1.315 50 I HN 0.523 nan 8.210 nan 0.000 0.451 51 D N 6.603 127.038 120.400 0.057 0.000 2.435 51 D HA 0.084 4.727 4.640 0.005 0.000 0.230 51 D C 0.997 177.316 176.300 0.032 0.000 1.215 51 D CA -0.032 53.998 54.000 0.050 0.000 0.947 51 D CB 1.263 42.106 40.800 0.071 0.000 1.048 51 D HN 0.262 nan 8.370 nan 0.000 0.512 52 V N 4.227 124.155 119.914 0.023 0.000 2.594 52 V HA -0.196 3.927 4.120 0.005 0.000 0.253 52 V C 2.401 178.504 176.094 0.014 0.000 1.069 52 V CA 1.202 63.514 62.300 0.019 0.000 1.082 52 V CB -0.610 31.224 31.823 0.018 0.000 0.680 52 V HN 0.615 nan 8.190 nan 0.000 0.469 53 N N 0.746 119.454 118.700 0.012 0.000 2.106 53 N HA -0.218 4.525 4.740 0.005 0.000 0.188 53 N C 2.035 177.555 175.510 0.017 0.000 1.029 53 N CA 2.529 55.586 53.050 0.012 0.000 0.848 53 N CB 0.035 38.529 38.487 0.010 0.000 1.007 53 N HN 0.444 nan 8.380 nan 0.000 0.423 54 M N 0.310 119.924 119.600 0.024 0.000 2.117 54 M HA -0.014 4.469 4.480 0.005 0.000 0.262 54 M C 2.691 179.002 176.300 0.019 0.000 1.065 54 M CA 2.088 57.403 55.300 0.024 0.000 1.114 54 M CB -1.597 31.022 32.600 0.032 0.000 1.361 54 M HN 0.276 nan 8.290 nan 0.000 0.408 55 S N 0.114 115.825 115.700 0.019 0.000 2.370 55 S HA -0.184 4.289 4.470 0.005 0.000 0.226 55 S C 2.392 176.999 174.600 0.011 0.000 1.033 55 S CA 1.760 59.969 58.200 0.015 0.000 1.011 55 S CB -0.605 62.605 63.200 0.016 0.000 0.852 55 S HN 0.854 nan 8.310 nan 0.000 0.457 56 S N 1.030 116.737 115.700 0.011 0.000 2.368 56 S HA 0.063 4.536 4.470 0.005 0.000 0.225 56 S C 1.499 176.103 174.600 0.007 0.000 1.030 56 S CA 0.931 59.136 58.200 0.008 0.000 0.999 56 S CB -0.305 62.900 63.200 0.007 0.000 0.844 56 S HN 0.469 nan 8.310 nan 0.000 0.459 57 M N 0.624 120.230 119.600 0.009 0.000 2.639 57 M HA 0.177 4.660 4.480 0.005 0.000 0.220 57 M C 0.860 177.165 176.300 0.008 0.000 1.155 57 M CA 0.415 55.720 55.300 0.008 0.000 1.003 57 M CB 0.111 32.717 32.600 0.010 0.000 1.725 57 M HN 0.379 nan 8.290 nan 0.000 0.489 58 Q N -0.879 118.926 119.800 0.008 0.000 1.921 58 Q HA 0.099 4.441 4.340 0.005 0.000 0.192 58 Q C -0.697 175.307 176.000 0.007 0.000 0.755 58 Q CA -0.350 55.458 55.803 0.008 0.000 0.904 58 Q CB 1.382 30.125 28.738 0.009 0.000 1.222 58 Q HN 0.341 nan 8.270 nan 0.000 0.417 64 E N 0.964 121.157 120.200 -0.011 0.000 2.017 64 E HA -0.182 4.170 4.350 0.005 0.000 0.193 64 E C 2.236 178.806 176.600 -0.050 0.000 0.997 64 E CA 2.557 58.942 56.400 -0.025 0.000 0.804 64 E CB -1.626 28.060 29.700 -0.024 0.000 0.757 64 E HN 0.945 nan 8.360 nan 0.000 0.448 65 T N -1.165 113.350 114.554 -0.065 0.000 2.720 65 T HA -0.273 4.080 4.350 0.005 0.000 0.268 65 T C 2.138 176.771 174.700 -0.112 0.000 1.037 65 T CA 1.655 63.665 62.100 -0.150 0.000 1.144 65 T CB -0.381 68.380 68.868 -0.177 0.000 0.864 65 T HN 0.538 nan 8.240 nan 0.000 0.444 66 Q N 1.080 120.860 119.800 -0.034 0.000 2.124 66 Q HA -0.060 4.283 4.340 0.005 0.000 0.202 66 Q C 2.947 178.936 176.000 -0.019 0.000 0.977 66 Q CA 2.018 57.816 55.803 -0.008 0.000 0.850 66 Q CB -0.454 28.293 28.738 0.015 0.000 0.901 66 Q HN 0.845 nan 8.270 nan 0.000 0.429 67 K N 0.566 120.952 120.400 -0.024 0.000 2.097 67 K HA 0.055 4.378 4.320 0.005 0.000 0.205 67 K C 2.006 178.588 176.600 -0.030 0.000 1.050 67 K CA 1.228 57.502 56.287 -0.021 0.000 0.938 67 K CB -0.964 31.524 32.500 -0.019 0.000 0.718 67 K HN 0.328 nan 8.250 nan 0.000 0.442 68 A N 0.615 123.405 122.820 -0.051 0.000 1.933 68 A HA 0.064 4.387 4.320 0.005 0.000 0.218 68 A C 2.380 179.933 177.584 -0.052 0.000 1.175 68 A CA 1.646 53.647 52.037 -0.059 0.000 0.628 68 A CB -0.400 18.544 19.000 -0.094 0.000 0.814 68 A HN 0.517 nan 8.150 nan 0.000 0.444 69 L N -0.668 120.521 121.223 -0.056 0.000 2.046 69 L HA -0.089 4.253 4.340 0.005 0.000 0.208 69 L C 2.162 179.025 176.870 -0.010 0.000 1.077 69 L CA 1.502 56.326 54.840 -0.027 0.000 0.747 69 L CB -0.382 41.673 42.059 -0.005 0.000 0.896 69 L HN 0.334 nan 8.230 nan 0.000 0.432 70 L N -0.625 120.592 121.223 -0.009 0.000 2.083 70 L HA -0.196 4.147 4.340 0.005 0.000 0.209 70 L C 2.009 178.877 176.870 -0.003 0.000 1.083 70 L CA 1.827 56.665 54.840 -0.003 0.000 0.752 70 L CB -1.184 40.874 42.059 -0.002 0.000 0.899 70 L HN 0.381 nan 8.230 nan 0.000 0.433 71 D N -0.572 119.824 120.400 -0.008 0.000 2.149 71 D HA -0.161 4.482 4.640 0.005 0.000 0.201 71 D C 2.159 178.458 176.300 -0.002 0.000 0.972 71 D CA 0.638 54.634 54.000 -0.006 0.000 0.835 71 D CB 0.088 40.882 40.800 -0.009 0.000 0.966 71 D HN 0.204 nan 8.370 nan 0.000 0.476 72 L N 1.215 122.435 121.223 -0.005 0.000 2.017 72 L HA -0.117 4.226 4.340 0.005 0.000 0.208 72 L C 2.207 179.082 176.870 0.008 0.000 1.073 72 L CA 1.701 56.540 54.840 -0.000 0.000 0.745 72 L CB -0.713 41.343 42.059 -0.004 0.000 0.894 72 L HN -0.041 nan 8.230 nan 0.000 0.432 73 A N -1.121 121.704 122.820 0.009 0.000 1.940 73 A HA -0.281 4.042 4.320 0.005 0.000 0.219 73 A C 2.332 179.928 177.584 0.020 0.000 1.176 73 A CA 1.899 53.947 52.037 0.017 0.000 0.631 73 A CB -0.694 18.314 19.000 0.014 0.000 0.814 73 A HN 0.608 nan 8.150 nan 0.000 0.446 74 E N 0.262 120.469 120.200 0.013 0.000 2.106 74 E HA -0.145 4.207 4.350 0.005 0.000 0.192 74 E C 2.045 178.655 176.600 0.015 0.000 0.984 74 E CA 1.258 57.665 56.400 0.012 0.000 0.806 74 E CB -0.096 29.608 29.700 0.006 0.000 0.750 74 E HN 0.738 nan 8.360 nan 0.000 0.458 75 S N -0.275 115.434 115.700 0.015 0.000 2.515 75 S HA -0.004 4.468 4.470 0.005 0.000 0.231 75 S C 0.802 175.418 174.600 0.025 0.000 0.987 75 S CA -0.028 58.182 58.200 0.016 0.000 0.936 75 S CB -0.052 63.154 63.200 0.011 0.000 0.766 75 S HN 0.007 nan 8.310 nan 0.000 0.528 76 V N 3.305 123.241 119.914 0.035 0.000 2.555 76 V HA 0.151 4.274 4.120 0.005 0.000 0.286 76 V C 0.267 176.407 176.094 0.077 0.000 1.044 76 V CA -0.350 61.984 62.300 0.056 0.000 1.026 76 V CB 0.880 32.745 31.823 0.070 0.000 0.981 76 V HN 0.345 nan 8.190 nan 0.000 0.480 77 D N 4.317 124.769 120.400 0.087 0.000 2.934 77 D HA 0.213 4.856 4.640 0.005 0.000 0.237 77 D C -0.718 175.693 176.300 0.185 0.000 1.158 77 D CA 0.633 54.691 54.000 0.097 0.000 0.971 77 D CB -0.225 40.620 40.800 0.075 0.000 1.123 77 D HN 0.572 nan 8.370 nan 0.000 0.467 78 Y N 0.359 120.661 120.300 0.004 0.000 2.573 78 Y HA 0.174 4.727 4.550 0.005 0.000 0.328 78 Y C -2.482 173.419 175.900 0.002 0.000 1.170 78 Y CA -1.681 56.422 58.100 0.005 0.000 1.078 78 Y CB 1.762 40.228 38.460 0.009 0.000 1.341 78 Y HN -0.092 nan 8.280 nan 0.000 0.459 79 P HA 0.243 nan 4.420 nan 0.000 0.276 79 P C -0.785 176.532 177.300 0.028 0.000 1.253 79 P CA 0.156 63.173 63.100 -0.137 0.000 0.766 79 P CB 0.751 32.306 31.700 -0.242 0.000 0.845 80 I N 2.744 123.349 120.570 0.059 0.000 2.342 80 I HA 0.080 4.253 4.170 0.005 0.000 0.291 80 I C 1.638 177.777 176.117 0.036 0.000 1.010 80 I CA 0.056 61.405 61.300 0.082 0.000 1.308 80 I CB 0.830 38.866 38.000 0.061 0.000 1.400 80 I HN 0.334 nan 8.210 nan 0.000 0.488 81 S N 4.682 120.404 115.700 0.036 0.000 2.317 81 S HA 0.053 4.526 4.470 0.005 0.000 0.212 81 S C 0.574 175.172 174.600 -0.002 0.000 1.030 81 S CA 0.646 58.846 58.200 -0.001 0.000 0.970 81 S CB 0.196 63.359 63.200 -0.062 0.000 0.928 81 S HN 0.603 nan 8.310 nan 0.000 0.451 82 E N 1.312 121.503 120.200 -0.014 0.000 2.202 82 E HA 0.491 4.844 4.350 0.005 0.000 0.272 82 E C -1.090 175.459 176.600 -0.084 0.000 0.951 82 E CA -0.309 56.025 56.400 -0.109 0.000 0.813 82 E CB 1.380 30.863 29.700 -0.361 0.000 1.151 82 E HN 0.191 nan 8.360 nan 0.000 0.398 83 K N 2.244 122.597 120.400 -0.078 0.000 2.616 83 K HA 0.451 4.774 4.320 0.005 0.000 0.241 83 K C -0.604 175.968 176.600 -0.045 0.000 0.961 83 K CA -0.175 56.088 56.287 -0.041 0.000 0.942 83 K CB 0.979 33.471 32.500 -0.012 0.000 1.153 83 K HN 0.216 nan 8.250 nan 0.000 0.452 84 L N 0.622 121.814 121.223 -0.052 0.000 2.333 84 L HA 0.639 4.982 4.340 0.005 0.000 0.269 84 L C -0.097 176.787 176.870 0.024 0.000 1.010 84 L CA -0.955 53.868 54.840 -0.029 0.000 0.818 84 L CB 2.031 44.044 42.059 -0.078 0.000 1.306 84 L HN 0.435 nan 8.230 nan 0.000 0.430 85 S N -0.102 115.628 115.700 0.051 0.000 2.569 85 S HA 0.931 5.404 4.470 0.005 0.000 0.280 85 S C -0.833 173.822 174.600 0.091 0.000 1.111 85 S CA -0.271 57.976 58.200 0.079 0.000 0.887 85 S CB 2.034 65.289 63.200 0.092 0.000 1.095 85 S HN 0.904 nan 8.310 nan 0.000 0.476 86 G N 0.851 109.704 108.800 0.088 0.000 2.742 86 G HA2 0.545 4.508 3.960 0.005 0.000 0.296 86 G HA3 0.545 4.508 3.960 0.005 0.000 0.296 86 G C -1.622 173.346 174.900 0.114 0.000 1.436 86 G CA -0.401 44.795 45.100 0.160 0.000 0.928 86 G HN 0.729 nan 8.290 nan 0.000 0.520 87 S N 0.070 115.892 115.700 0.205 0.000 2.640 87 S HA 0.876 5.349 4.470 0.005 0.000 0.320 87 S C 0.428 175.142 174.600 0.192 0.000 1.097 87 S CA 0.612 58.891 58.200 0.132 0.000 1.092 87 S CB 0.585 63.852 63.200 0.111 0.000 0.988 87 S HN 2.169 nan 8.310 nan 0.000 0.470 88 G N 3.057 111.864 108.800 0.011 0.000 2.404 88 G HA2 0.118 4.081 3.960 0.005 0.000 0.253 88 G HA3 0.118 4.081 3.960 0.005 0.000 0.253 88 G C -1.629 173.175 174.900 -0.161 0.000 1.253 88 G CA -0.728 44.342 45.100 -0.051 0.000 0.917 88 G HN 0.602 nan 8.290 nan 0.000 0.480 89 D N 0.509 120.791 120.400 -0.196 0.000 2.383 89 D HA 0.136 4.779 4.640 0.005 0.000 0.252 89 D C 1.684 177.857 176.300 -0.213 0.000 1.166 89 D CA -0.423 53.473 54.000 -0.173 0.000 0.879 89 D CB 1.495 42.214 40.800 -0.135 0.000 1.164 89 D HN 0.282 nan 8.370 nan 0.000 0.462 90 L N 5.593 126.715 121.223 -0.169 0.000 2.021 90 L HA -0.125 4.217 4.340 0.005 0.000 0.215 90 L C 2.234 179.010 176.870 -0.156 0.000 1.074 90 L CA 2.681 57.424 54.840 -0.162 0.000 0.760 90 L CB -0.841 41.140 42.059 -0.131 0.000 0.889 90 L HN 0.682 nan 8.230 nan 0.000 0.433 91 G N -1.299 107.420 108.800 -0.135 0.000 2.421 91 G HA2 -0.308 3.655 3.960 0.005 0.000 0.216 91 G HA3 -0.308 3.655 3.960 0.005 0.000 0.216 91 G C 1.351 176.170 174.900 -0.136 0.000 1.171 91 G CA 0.750 45.779 45.100 -0.117 0.000 0.775 91 G HN 0.686 nan 8.290 nan 0.000 0.543 92 Q N -0.014 119.680 119.800 -0.177 0.000 2.079 92 Q HA -0.019 4.324 4.340 0.005 0.000 0.200 92 Q C 2.365 178.183 176.000 -0.304 0.000 0.974 92 Q CA 1.766 57.440 55.803 -0.215 0.000 0.840 92 Q CB -0.555 28.032 28.738 -0.253 0.000 0.898 92 Q HN 0.257 nan 8.270 nan 0.000 0.430 93 V N 1.503 121.171 119.914 -0.410 0.000 2.307 93 V HA -0.228 3.895 4.120 0.005 0.000 0.245 93 V C 2.406 178.416 176.094 -0.139 0.000 1.045 93 V CA 1.558 63.634 62.300 -0.372 0.000 1.024 93 V CB -0.543 31.073 31.823 -0.345 0.000 0.651 93 V HN 0.366 nan 8.190 nan 0.000 0.449 94 L N -0.202 120.943 121.223 -0.129 0.000 2.046 94 L HA -0.158 4.185 4.340 0.005 0.000 0.208 94 L C 2.726 179.563 176.870 -0.055 0.000 1.077 94 L CA 1.768 56.558 54.840 -0.083 0.000 0.747 94 L CB -0.727 41.276 42.059 -0.093 0.000 0.896 94 L HN 0.381 nan 8.230 nan 0.000 0.432 95 S N -0.107 115.555 115.700 -0.063 0.000 2.370 95 S HA -0.260 4.212 4.470 0.005 0.000 0.226 95 S C 1.738 176.337 174.600 -0.002 0.000 1.033 95 S CA 1.941 60.119 58.200 -0.037 0.000 1.011 95 S CB -0.219 62.954 63.200 -0.044 0.000 0.852 95 S HN 0.457 nan 8.310 nan 0.000 0.457 96 D N 0.789 121.196 120.400 0.013 0.000 2.084 96 D HA -0.023 4.620 4.640 0.005 0.000 0.194 96 D C 2.100 178.463 176.300 0.105 0.000 0.990 96 D CA 1.569 55.616 54.000 0.078 0.000 0.826 96 D CB -0.598 40.299 40.800 0.161 0.000 0.971 96 D HN 0.426 nan 8.370 nan 0.000 0.453 97 A N 0.213 123.102 122.820 0.114 0.000 1.902 97 A HA -0.126 4.196 4.320 0.005 0.000 0.217 97 A C 2.559 180.240 177.584 0.162 0.000 1.181 97 A CA 1.279 53.429 52.037 0.188 0.000 0.623 97 A CB -0.837 18.214 19.000 0.086 0.000 0.818 97 A HN 0.376 nan 8.150 nan 0.000 0.443 98 I N -0.861 119.738 120.570 0.047 0.000 2.208 98 I HA -0.253 3.920 4.170 0.005 0.000 0.245 98 I C 2.577 178.712 176.117 0.029 0.000 1.097 98 I CA 1.684 62.987 61.300 0.006 0.000 1.363 98 I CB -0.233 37.751 38.000 -0.026 0.000 1.051 98 I HN 0.297 nan 8.210 nan 0.000 0.413 99 E N 0.549 120.767 120.200 0.031 0.000 2.028 99 E HA -0.213 4.139 4.350 0.005 0.000 0.191 99 E C 2.210 178.807 176.600 -0.006 0.000 0.988 99 E CA 1.236 57.645 56.400 0.015 0.000 0.799 99 E CB -0.109 29.597 29.700 0.011 0.000 0.755 99 E HN 0.387 nan 8.360 nan 0.000 0.447 100 Q N -1.113 118.675 119.800 -0.019 0.000 2.135 100 Q HA -0.155 4.188 4.340 0.005 0.000 0.204 100 Q C 0.921 176.720 176.000 -0.335 0.000 0.981 100 Q CA 1.338 57.026 55.803 -0.192 0.000 0.856 100 Q CB -0.024 28.558 28.738 -0.261 0.000 0.902 100 Q HN 0.416 nan 8.270 nan 0.000 0.425 101 Y N 0.126 120.441 120.300 0.026 0.000 2.524 101 Y HA 0.084 4.636 4.550 0.004 0.000 0.266 101 Y C -0.469 175.481 175.900 0.083 0.000 1.180 101 Y CA -0.408 57.733 58.100 0.068 0.000 1.244 101 Y CB 0.560 39.066 38.460 0.078 0.000 1.125 101 Y HN 0.024 nan 8.280 nan 0.000 0.524 102 D N 0.133 120.604 120.400 0.118 0.000 2.697 102 D HA -0.157 4.486 4.640 0.005 0.000 0.238 102 D C -0.404 175.953 176.300 0.095 0.000 1.152 102 D CA 0.440 54.504 54.000 0.105 0.000 0.666 102 D CB -1.232 39.645 40.800 0.128 0.000 1.037 102 D HN 0.045 nan 8.370 nan 0.000 0.423 103 V N 1.280 121.174 119.914 -0.033 0.000 2.732 103 V HA 0.156 4.278 4.120 0.005 0.000 0.297 103 V C 1.390 177.467 176.094 -0.029 0.000 1.060 103 V CA 0.370 62.580 62.300 -0.150 0.000 1.038 103 V CB 1.699 33.364 31.823 -0.264 0.000 1.003 103 V HN 0.215 nan 8.190 nan 0.000 0.481 104 D N 2.001 122.406 120.400 0.008 0.000 2.500 104 D HA 0.236 4.879 4.640 0.005 0.000 0.217 104 D C -0.310 175.981 176.300 -0.016 0.000 1.159 104 D CA -0.112 53.929 54.000 0.069 0.000 0.828 104 D CB 0.618 41.533 40.800 0.191 0.000 1.039 104 D HN 0.277 nan 8.370 nan 0.000 0.512 105 L N 0.717 121.816 121.223 -0.207 0.000 2.516 105 L HA 0.527 4.869 4.340 0.005 0.000 0.267 105 L C -2.138 174.563 176.870 -0.282 0.000 0.957 105 L CA -1.071 53.515 54.840 -0.422 0.000 0.860 105 L CB 2.087 43.551 42.059 -0.991 0.000 1.265 105 L HN 0.013 nan 8.230 nan 0.000 0.403 106 L N 5.948 127.043 121.223 -0.213 0.000 2.296 106 L HA 0.781 5.123 4.340 0.005 0.000 0.286 106 L C -1.212 175.563 176.870 -0.158 0.000 1.023 106 L CA -0.223 54.520 54.840 -0.161 0.000 0.812 106 L CB 1.775 43.763 42.059 -0.119 0.000 1.223 106 L HN 0.424 nan 8.230 nan 0.000 0.421 107 V N 4.163 123.993 119.914 -0.140 0.000 2.417 107 V HA 0.721 4.844 4.120 0.005 0.000 0.291 107 V C 0.096 176.138 176.094 -0.086 0.000 1.024 107 V CA -0.119 62.110 62.300 -0.118 0.000 0.861 107 V CB 1.718 33.467 31.823 -0.123 0.000 0.985 107 V HN 0.952 nan 8.190 nan 0.000 0.436 108 T N 1.490 116.003 114.554 -0.068 0.000 2.906 108 T HA 0.884 5.236 4.350 0.005 0.000 0.295 108 T C -0.163 174.516 174.700 -0.035 0.000 1.075 108 T CA -0.454 61.616 62.100 -0.051 0.000 1.005 108 T CB 2.151 70.989 68.868 -0.049 0.000 1.136 108 T HN 0.932 nan 8.240 nan 0.000 0.498 109 G N 0.289 109.065 108.800 -0.039 0.000 2.569 109 G HA2 0.750 4.713 3.960 0.005 0.000 0.300 109 G HA3 0.750 4.713 3.960 0.005 0.000 0.300 109 G C -1.347 173.527 174.900 -0.043 0.000 1.269 109 G CA -1.004 44.052 45.100 -0.073 0.000 0.959 109 G HN 1.284 nan 8.290 nan 0.000 0.478 110 H N -2.554 116.390 119.070 -0.210 0.000 2.980 110 H HA 0.543 5.103 4.556 0.007 0.000 0.367 110 H C -0.748 174.404 175.328 -0.293 0.000 1.206 110 H CA -0.973 54.962 56.048 -0.188 0.000 1.126 110 H CB 1.516 31.236 29.762 -0.070 0.000 1.838 110 H HN 0.399 nan 8.280 nan 0.000 0.552 111 H N 1.203 120.310 119.070 0.061 0.000 2.537 111 H HA 0.080 4.638 4.556 0.004 0.000 0.295 111 H C -0.185 175.170 175.328 0.046 0.000 1.054 111 H CA 0.297 56.346 56.048 0.003 0.000 1.156 111 H CB 0.136 29.927 29.762 0.049 0.000 1.468 111 H HN 0.740 nan 8.280 nan 0.000 0.551 112 Q N 1.177 121.094 119.800 0.195 0.000 2.435 112 Q HA -0.223 4.120 4.340 0.005 0.000 0.312 112 Q C -0.110 175.998 176.000 0.180 0.000 1.333 112 Q CA 1.120 57.065 55.803 0.237 0.000 0.883 112 Q CB -0.928 27.858 28.738 0.079 0.000 1.170 112 Q HN 0.682 nan 8.270 nan 0.000 0.443 113 D N -0.655 119.875 120.400 0.216 0.000 3.012 113 D HA 0.128 4.771 4.640 0.005 0.000 0.230 113 D C -0.050 176.239 176.300 -0.019 0.000 1.477 113 D CA 0.034 54.085 54.000 0.084 0.000 1.329 113 D CB -0.369 40.561 40.800 0.217 0.000 0.951 113 D HN 0.089 nan 8.370 nan 0.000 0.224 114 F N 1.265 121.291 119.950 0.126 0.000 2.424 114 F HA 0.195 4.724 4.527 0.003 0.000 0.356 114 F C 1.371 177.261 175.800 0.151 0.000 1.110 114 F CA -1.000 57.079 58.000 0.130 0.000 1.161 114 F CB 0.749 39.800 39.000 0.086 0.000 1.115 114 F HN 0.239 nan 8.300 nan 0.000 0.507 115 W N 2.906 124.263 121.300 0.095 0.000 2.318 115 W HA -0.309 4.351 4.660 -0.000 0.000 0.313 115 W C 2.064 178.619 176.519 0.059 0.000 1.221 115 W CA 2.446 59.818 57.345 0.044 0.000 1.266 115 W CB -0.300 29.171 29.460 0.018 0.000 1.150 115 W HN 0.621 nan 8.180 nan 0.000 0.496 116 S N 0.557 116.387 115.700 0.218 0.000 2.383 116 S HA -0.293 4.180 4.470 0.005 0.000 0.229 116 S C 1.752 176.330 174.600 -0.035 0.000 1.030 116 S CA 1.769 60.010 58.200 0.068 0.000 1.002 116 S CB -0.595 62.690 63.200 0.142 0.000 0.829 116 S HN 0.193 nan 8.310 nan 0.000 0.467 117 K N 1.228 121.645 120.400 0.028 0.000 2.062 117 K HA 0.153 4.476 4.320 0.005 0.000 0.205 117 K C 2.037 178.578 176.600 -0.097 0.000 1.051 117 K CA 1.106 57.385 56.287 -0.013 0.000 0.941 117 K CB -0.932 31.606 32.500 0.064 0.000 0.719 117 K HN 0.366 nan 8.250 nan 0.000 0.440 118 L N 0.322 121.451 121.223 -0.155 0.000 2.042 118 L HA -0.108 4.235 4.340 0.005 0.000 0.210 118 L C 1.935 178.565 176.870 -0.401 0.000 1.076 118 L CA 1.819 56.469 54.840 -0.316 0.000 0.749 118 L CB -0.496 41.285 42.059 -0.463 0.000 0.893 118 L HN 0.228 nan 8.230 nan 0.000 0.432 119 M N -0.619 118.677 119.600 -0.506 0.000 2.099 119 M HA -0.120 4.363 4.480 0.005 0.000 0.262 119 M C 2.556 178.704 176.300 -0.254 0.000 1.067 119 M CA 1.817 56.838 55.300 -0.465 0.000 1.124 119 M CB -1.541 30.738 32.600 -0.535 0.000 1.353 119 M HN 0.620 nan 8.290 nan 0.000 0.410 120 S N -0.150 115.439 115.700 -0.184 0.000 2.356 120 S HA -0.091 4.382 4.470 0.005 0.000 0.223 120 S C 2.084 176.615 174.600 -0.115 0.000 1.032 120 S CA 1.725 59.853 58.200 -0.121 0.000 1.005 120 S CB -0.656 62.493 63.200 -0.085 0.000 0.867 120 S HN 0.389 nan 8.310 nan 0.000 0.449 121 S N 1.444 117.071 115.700 -0.121 0.000 2.383 121 S HA -0.042 4.431 4.470 0.005 0.000 0.227 121 S C 2.057 176.587 174.600 -0.117 0.000 1.026 121 S CA 1.545 59.681 58.200 -0.107 0.000 0.981 121 S CB -0.823 62.322 63.200 -0.091 0.000 0.818 121 S HN 0.733 nan 8.310 nan 0.000 0.472 122 T N 1.583 116.047 114.554 -0.150 0.000 2.770 122 T HA -0.031 4.322 4.350 0.005 0.000 0.263 122 T C 1.898 176.527 174.700 -0.118 0.000 1.039 122 T CA 0.984 62.998 62.100 -0.144 0.000 1.142 122 T CB -0.141 68.611 68.868 -0.193 0.000 0.868 122 T HN 0.291 nan 8.240 nan 0.000 0.435 123 R N 0.764 121.191 120.500 -0.123 0.000 2.075 123 R HA -0.076 4.267 4.340 0.005 0.000 0.232 123 R C 2.621 178.876 176.300 -0.076 0.000 1.126 123 R CA 1.327 57.371 56.100 -0.093 0.000 0.963 123 R CB -0.180 30.065 30.300 -0.091 0.000 0.858 123 R HN 0.436 nan 8.270 nan 0.000 0.435 124 Q N 0.014 119.766 119.800 -0.080 0.000 2.061 124 Q HA -0.156 4.187 4.340 0.005 0.000 0.204 124 Q C 1.909 177.867 176.000 -0.071 0.000 0.984 124 Q CA 2.103 57.863 55.803 -0.071 0.000 0.846 124 Q CB 0.102 28.795 28.738 -0.075 0.000 0.902 124 Q HN 0.277 nan 8.270 nan 0.000 0.421 125 V N 1.119 120.985 119.914 -0.079 0.000 2.323 125 V HA -0.283 3.840 4.120 0.005 0.000 0.244 125 V C 2.446 178.501 176.094 -0.065 0.000 1.041 125 V CA 1.861 64.115 62.300 -0.076 0.000 1.025 125 V CB -0.648 31.126 31.823 -0.082 0.000 0.656 125 V HN 0.523 nan 8.190 nan 0.000 0.451 126 M N 0.852 120.413 119.600 -0.065 0.000 2.108 126 M HA -0.249 4.234 4.480 0.005 0.000 0.257 126 M C 1.726 178.000 176.300 -0.043 0.000 1.071 126 M CA 2.106 57.373 55.300 -0.054 0.000 1.093 126 M CB -0.382 32.185 32.600 -0.056 0.000 1.345 126 M HN 0.349 nan 8.290 nan 0.000 0.403 127 N N 0.076 118.749 118.700 -0.044 0.000 2.571 127 N HA -0.047 4.696 4.740 0.005 0.000 0.189 127 N C 1.298 176.789 175.510 -0.033 0.000 1.154 127 N CA 1.533 54.562 53.050 -0.035 0.000 0.907 127 N CB -0.282 38.185 38.487 -0.033 0.000 0.977 127 N HN 0.627 nan 8.380 nan 0.000 0.449 128 T N -2.873 111.658 114.554 -0.039 0.000 3.044 128 T HA 0.274 4.626 4.350 0.005 0.000 0.260 128 T C 0.745 175.425 174.700 -0.033 0.000 1.019 128 T CA -0.483 61.594 62.100 -0.038 0.000 0.921 128 T CB -0.161 68.677 68.868 -0.050 0.000 1.053 128 T HN 0.158 nan 8.240 nan 0.000 0.533 129 I N -3.137 117.413 120.570 -0.033 0.000 2.957 129 I HA 0.920 5.092 4.170 0.005 0.000 0.310 129 I C 0.248 176.354 176.117 -0.019 0.000 1.063 129 I CA -1.507 59.776 61.300 -0.028 0.000 1.033 129 I CB 2.067 40.044 38.000 -0.038 0.000 1.230 129 I HN -0.163 nan 8.210 nan 0.000 0.447 130 K N 4.515 124.908 120.400 -0.012 0.000 2.564 130 K HA 0.541 4.863 4.320 0.005 0.000 0.205 130 K C -0.286 176.317 176.600 0.005 0.000 1.053 130 K CA 0.187 56.472 56.287 -0.003 0.000 1.072 130 K CB -0.367 32.134 32.500 0.001 0.000 0.822 130 K HN 0.720 nan 8.250 nan 0.000 0.497 131 I N -4.192 116.378 120.570 -0.001 0.000 3.206 131 I HA 0.613 4.786 4.170 0.005 0.000 0.313 131 I C -1.405 174.715 176.117 0.004 0.000 1.103 131 I CA -1.232 60.075 61.300 0.012 0.000 0.985 131 I CB 1.811 39.813 38.000 0.003 0.000 1.240 131 I HN -0.198 nan 8.210 nan 0.000 0.464 132 D N 2.856 123.274 120.400 0.029 0.000 2.443 132 D HA 0.301 4.944 4.640 0.005 0.000 0.239 132 D C -0.575 175.689 176.300 -0.060 0.000 1.136 132 D CA 0.656 54.665 54.000 0.015 0.000 0.879 132 D CB 1.070 41.925 40.800 0.090 0.000 1.195 132 D HN 0.600 nan 8.370 nan 0.000 0.443 133 M N 2.653 122.218 119.600 -0.058 0.000 2.267 133 M HA 0.329 4.811 4.480 0.005 0.000 0.289 133 M C -2.001 174.256 176.300 -0.071 0.000 1.043 133 M CA -1.007 54.244 55.300 -0.082 0.000 0.928 133 M CB 1.574 34.133 32.600 -0.068 0.000 1.613 133 M HN 0.189 nan 8.290 nan 0.000 0.450 134 L N 6.351 127.519 121.223 -0.090 0.000 2.280 134 L HA 0.586 4.929 4.340 0.005 0.000 0.287 134 L C -1.476 175.365 176.870 -0.048 0.000 1.023 134 L CA -0.331 54.470 54.840 -0.064 0.000 0.819 134 L CB 1.616 43.623 42.059 -0.085 0.000 1.212 134 L HN 0.557 nan 8.230 nan 0.000 0.420 135 V N 6.307 126.209 119.914 -0.020 0.000 2.350 135 V HA 0.424 4.547 4.120 0.005 0.000 0.276 135 V C -0.172 175.963 176.094 0.070 0.000 1.028 135 V CA -0.576 61.733 62.300 0.016 0.000 0.860 135 V CB 1.430 33.245 31.823 -0.014 0.000 0.990 135 V HN 0.501 nan 8.190 nan 0.000 0.453 136 V N 8.190 128.137 119.914 0.056 0.000 2.417 136 V HA 0.440 4.563 4.120 0.005 0.000 0.291 136 V C -2.134 173.869 176.094 -0.152 0.000 1.024 136 V CA -1.886 60.405 62.300 -0.014 0.000 0.861 136 V CB 2.211 33.997 31.823 -0.061 0.000 0.985 136 V HN 0.714 nan 8.190 nan 0.000 0.436 137 P HA 0.388 nan 4.420 nan 0.000 0.281 137 P C -0.933 176.156 177.300 -0.352 0.000 1.252 137 P CA -0.115 62.639 63.100 -0.578 0.000 0.778 137 P CB 1.526 33.062 31.700 -0.274 0.000 0.895 138 L N 0.000 120.984 121.223 -0.398 0.000 2.949 138 L HA 0.000 4.343 4.340 0.005 0.000 0.249 138 L CA 0.000 54.696 54.840 -0.240 0.000 0.813 138 L CB 0.000 41.872 42.059 -0.311 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502