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 2uy7_1_G DATA FIRST_RESID 1 DATA SEQUENCE AVSLDRTRAV FDGSEKSMTL DISNDNKQLP YLAQAWIENE NQEKIITGPV DATA SEQUENCE IATPPVQRLE PGAKSMVRLS TTPDISKLPQ DRESLFYFNL REIPPRSEKA DATA SEQUENCE NVLQIALQTK IKLFYRPAAI KTRPNEVWQD QLILNKVSGG YRIENPTPYY DATA SEQUENCE VTVIGLGGSE KQAEEGEFET VMLSPRSEQT VKSANYNTPY LSYINDYGGR DATA SEQUENCE PVLSFIcNGS RcSVKKE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.397 177.584 -0.311 0.000 1.274 1 A CA 0.000 51.745 52.037 -0.487 0.000 0.836 1 A CB 0.000 18.178 19.000 -1.370 0.000 0.831 2 V N 2.865 122.638 119.914 -0.235 0.000 2.686 2 V HA 0.544 4.664 4.120 -0.000 0.000 0.295 2 V C 0.548 176.614 176.094 -0.046 0.000 1.055 2 V CA 0.618 62.863 62.300 -0.092 0.000 1.050 2 V CB 1.105 32.923 31.823 -0.008 0.000 0.984 2 V HN 0.976 nan 8.190 nan 0.000 0.482 3 S N 4.800 120.487 115.700 -0.021 0.000 2.595 3 S HA 0.755 5.225 4.470 -0.000 0.000 0.281 3 S C -0.996 173.618 174.600 0.025 0.000 1.117 3 S CA -0.810 57.389 58.200 -0.002 0.000 0.873 3 S CB 1.849 65.042 63.200 -0.013 0.000 1.108 3 S HN 0.578 nan 8.310 nan 0.000 0.477 4 L N 1.004 122.251 121.223 0.039 0.000 2.365 4 L HA 0.503 4.843 4.340 -0.000 0.000 0.267 4 L C 0.400 177.288 176.870 0.031 0.000 1.033 4 L CA -0.640 54.235 54.840 0.058 0.000 0.802 4 L CB 1.678 43.801 42.059 0.107 0.000 1.267 4 L HN 1.066 nan 8.230 nan 0.000 0.457 5 D N 0.018 120.428 120.400 0.017 0.000 2.367 5 D HA 0.007 4.647 4.640 -0.000 0.000 0.207 5 D C 0.288 176.599 176.300 0.018 0.000 1.034 5 D CA 0.115 54.120 54.000 0.009 0.000 0.861 5 D CB 0.384 41.181 40.800 -0.006 0.000 0.943 5 D HN 0.371 nan 8.370 nan 0.000 0.515 6 R N -0.608 119.906 120.500 0.023 0.000 2.817 6 R HA 0.433 4.773 4.340 -0.000 0.000 0.268 6 R C 0.174 176.505 176.300 0.052 0.000 1.027 6 R CA -0.362 55.762 56.100 0.040 0.000 0.928 6 R CB 0.072 30.395 30.300 0.037 0.000 1.228 6 R HN -0.087 nan 8.270 nan 0.000 0.469 7 T N -2.353 112.240 114.554 0.064 0.000 3.086 7 T HA 0.198 4.548 4.350 -0.000 0.000 0.250 7 T C 0.489 175.234 174.700 0.075 0.000 1.074 7 T CA -0.241 61.900 62.100 0.070 0.000 0.988 7 T CB -0.121 68.790 68.868 0.071 0.000 0.988 7 T HN 0.725 nan 8.240 nan 0.000 0.530 8 R N -0.376 120.169 120.500 0.075 0.000 2.663 8 R HA 0.752 5.092 4.340 -0.000 0.000 0.267 8 R C -2.128 174.210 176.300 0.062 0.000 1.038 8 R CA -1.039 55.102 56.100 0.069 0.000 0.886 8 R CB 1.062 31.470 30.300 0.181 0.000 1.249 8 R HN 0.076 nan 8.270 nan 0.000 0.463 9 A N 1.884 124.716 122.820 0.019 0.000 2.386 9 A HA 0.683 5.003 4.320 -0.000 0.000 0.311 9 A C -1.055 176.612 177.584 0.139 0.000 1.068 9 A CA -0.805 51.255 52.037 0.038 0.000 0.743 9 A CB 2.190 21.167 19.000 -0.039 0.000 1.258 9 A HN 0.386 nan 8.150 nan 0.000 0.429 10 V N 2.040 122.042 119.914 0.147 0.000 2.409 10 V HA 0.369 4.489 4.120 -0.000 0.000 0.291 10 V C -0.957 175.211 176.094 0.124 0.000 1.020 10 V CA -0.222 62.199 62.300 0.201 0.000 0.848 10 V CB 1.157 33.068 31.823 0.146 0.000 0.990 10 V HN 0.780 nan 8.190 nan 0.000 0.430 11 F N 4.266 124.246 119.950 0.050 0.000 2.350 11 F HA 0.404 4.931 4.527 -0.000 0.000 0.365 11 F C 0.528 176.261 175.800 -0.112 0.000 1.122 11 F CA -0.536 57.466 58.000 0.003 0.000 1.139 11 F CB 0.776 39.832 39.000 0.093 0.000 1.220 11 F HN 0.573 nan 8.300 nan 0.000 0.499 12 D N 4.595 124.852 120.400 -0.238 0.000 2.346 12 D HA 0.080 4.720 4.640 -0.000 0.000 0.260 12 D C 1.329 177.589 176.300 -0.068 0.000 1.252 12 D CA 0.245 54.153 54.000 -0.155 0.000 0.895 12 D CB 1.519 42.221 40.800 -0.163 0.000 1.097 12 D HN 0.792 nan 8.370 nan 0.000 0.489 13 G N 2.566 111.291 108.800 -0.125 0.000 2.535 13 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 13 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 13 G C 1.404 176.367 174.900 0.105 0.000 1.122 13 G CA 0.894 45.984 45.100 -0.017 0.000 0.769 13 G HN 0.545 nan 8.290 nan 0.000 0.549 14 S N -0.399 115.318 115.700 0.029 0.000 2.489 14 S HA 0.105 4.575 4.470 -0.000 0.000 0.228 14 S C 0.779 175.406 174.600 0.045 0.000 0.995 14 S CA 0.188 58.409 58.200 0.035 0.000 0.934 14 S CB 0.184 63.386 63.200 0.003 0.000 0.771 14 S HN 0.348 nan 8.310 nan 0.000 0.522 15 E N 1.049 121.270 120.200 0.035 0.000 2.239 15 E HA 0.395 4.745 4.350 -0.000 0.000 0.261 15 E C -0.115 176.577 176.600 0.153 0.000 1.016 15 E CA -0.558 55.854 56.400 0.020 0.000 0.882 15 E CB 0.901 30.531 29.700 -0.117 0.000 1.190 15 E HN 0.231 nan 8.360 nan 0.000 0.415 16 K N -0.043 120.441 120.400 0.140 0.000 2.358 16 K HA 0.129 4.448 4.320 -0.000 0.000 0.200 16 K C 0.172 176.966 176.600 0.323 0.000 1.030 16 K CA 0.088 56.514 56.287 0.233 0.000 1.097 16 K CB 0.565 33.144 32.500 0.131 0.000 0.862 16 K HN 0.508 nan 8.250 nan 0.000 0.534 17 S N 0.132 115.948 115.700 0.194 0.000 2.615 17 S HA 0.605 5.075 4.470 -0.000 0.000 0.268 17 S C -1.039 173.452 174.600 -0.182 0.000 1.146 17 S CA -1.191 57.105 58.200 0.160 0.000 0.818 17 S CB 1.455 64.724 63.200 0.113 0.000 1.111 17 S HN 0.170 nan 8.310 nan 0.000 0.465 18 M N -0.245 119.272 119.600 -0.138 0.000 2.773 18 M HA 0.788 5.268 4.480 -0.000 0.000 0.270 18 M C -1.312 174.929 176.300 -0.097 0.000 1.238 18 M CA -0.646 54.526 55.300 -0.214 0.000 0.832 18 M CB 1.689 34.042 32.600 -0.412 0.000 1.672 18 M HN 0.956 nan 8.290 nan 0.000 0.480 19 T N -0.192 114.299 114.554 -0.105 0.000 2.916 19 T HA 0.839 5.189 4.350 -0.000 0.000 0.292 19 T C -1.296 173.332 174.700 -0.120 0.000 1.064 19 T CA -0.802 61.246 62.100 -0.087 0.000 1.011 19 T CB 1.924 70.758 68.868 -0.056 0.000 1.152 19 T HN 0.562 nan 8.240 nan 0.000 0.510 20 L N 1.855 122.995 121.223 -0.139 0.000 2.409 20 L HA 0.505 4.845 4.340 -0.000 0.000 0.272 20 L C -0.901 175.915 176.870 -0.089 0.000 0.980 20 L CA -0.486 54.254 54.840 -0.166 0.000 0.826 20 L CB 1.811 43.658 42.059 -0.354 0.000 1.268 20 L HN 0.732 nan 8.230 nan 0.000 0.407 21 D N 3.814 124.180 120.400 -0.056 0.000 2.308 21 D HA 0.526 5.166 4.640 -0.000 0.000 0.251 21 D C 0.000 176.298 176.300 -0.004 0.000 1.127 21 D CA 0.238 54.224 54.000 -0.023 0.000 0.876 21 D CB 1.198 41.987 40.800 -0.017 0.000 1.176 21 D HN 0.448 nan 8.370 nan 0.000 0.446 22 I N -1.690 118.889 120.570 0.014 0.000 2.892 22 I HA 0.720 4.890 4.170 -0.000 0.000 0.306 22 I C -0.435 175.694 176.117 0.020 0.000 1.078 22 I CA -0.846 60.472 61.300 0.030 0.000 1.032 22 I CB 2.388 40.424 38.000 0.061 0.000 1.229 22 I HN 0.160 nan 8.210 nan 0.000 0.435 23 S N 2.455 118.163 115.700 0.013 0.000 2.546 23 S HA 0.460 4.930 4.470 -0.000 0.000 0.274 23 S C -1.413 173.176 174.600 -0.018 0.000 1.121 23 S CA -0.716 57.484 58.200 0.000 0.000 0.887 23 S CB 1.703 64.898 63.200 -0.007 0.000 1.094 23 S HN 0.816 nan 8.310 nan 0.000 0.474 24 N N 2.417 121.104 118.700 -0.021 0.000 2.527 24 N HA 0.282 5.022 4.740 -0.000 0.000 0.236 24 N C -0.120 175.348 175.510 -0.070 0.000 0.999 24 N CA -0.416 52.599 53.050 -0.059 0.000 0.935 24 N CB 0.826 39.306 38.487 -0.010 0.000 1.132 24 N HN 0.611 nan 8.380 nan 0.000 0.511 25 D N 1.395 121.734 120.400 -0.101 0.000 2.363 25 D HA -0.086 4.554 4.640 -0.000 0.000 0.220 25 D C 0.072 176.323 176.300 -0.082 0.000 0.994 25 D CA 0.437 54.391 54.000 -0.077 0.000 0.890 25 D CB 0.040 40.797 40.800 -0.071 0.000 0.906 25 D HN 0.614 nan 8.370 nan 0.000 0.530 26 N N 1.018 119.642 118.700 -0.127 0.000 2.488 26 N HA 0.025 4.765 4.740 -0.000 0.000 0.274 26 N C 0.521 176.025 175.510 -0.010 0.000 1.111 26 N CA -0.196 52.804 53.050 -0.083 0.000 0.974 26 N CB 0.727 39.130 38.487 -0.141 0.000 1.089 26 N HN -0.252 nan 8.380 nan 0.000 0.465 27 K N 1.735 122.140 120.400 0.009 0.000 2.397 27 K HA 0.102 4.422 4.320 -0.000 0.000 0.202 27 K C 0.512 177.135 176.600 0.037 0.000 1.022 27 K CA 0.288 56.588 56.287 0.021 0.000 1.141 27 K CB 0.505 33.011 32.500 0.011 0.000 0.857 27 K HN 0.648 nan 8.250 nan 0.000 0.514 28 Q N -0.559 119.276 119.800 0.058 0.000 2.404 28 Q HA 0.259 4.599 4.340 -0.000 0.000 0.262 28 Q C -0.094 175.954 176.000 0.081 0.000 0.846 28 Q CA 0.167 56.006 55.803 0.061 0.000 0.978 28 Q CB 1.015 29.787 28.738 0.056 0.000 1.156 28 Q HN 0.089 nan 8.270 nan 0.000 0.548 29 L N 1.872 123.177 121.223 0.137 0.000 2.333 29 L HA 0.570 4.910 4.340 -0.000 0.000 0.263 29 L C -2.491 174.511 176.870 0.220 0.000 1.014 29 L CA -2.395 52.532 54.840 0.146 0.000 0.820 29 L CB 2.044 44.180 42.059 0.128 0.000 1.352 29 L HN -0.132 nan 8.230 nan 0.000 0.421 30 P HA 0.288 nan 4.420 nan 0.000 0.281 30 P C -1.793 175.598 177.300 0.151 0.000 1.249 30 P CA -0.295 62.895 63.100 0.149 0.000 0.810 30 P CB 1.128 32.864 31.700 0.060 0.000 1.008 31 Y N -0.159 120.154 120.300 0.021 0.000 2.512 31 Y HA 0.387 4.937 4.550 -0.000 0.000 0.348 31 Y C 0.426 176.344 175.900 0.029 0.000 0.990 31 Y CA -0.868 57.247 58.100 0.025 0.000 1.033 31 Y CB 1.872 40.347 38.460 0.026 0.000 1.259 31 Y HN 0.133 nan 8.280 nan 0.000 0.461 32 L N 2.554 123.865 121.223 0.146 0.000 2.379 32 L HA 0.813 5.153 4.340 -0.000 0.000 0.269 32 L C -0.203 176.752 176.870 0.142 0.000 1.084 32 L CA -0.998 53.908 54.840 0.111 0.000 0.802 32 L CB 1.170 43.268 42.059 0.065 0.000 1.175 32 L HN 0.744 nan 8.230 nan 0.000 0.448 33 A N 2.649 125.541 122.820 0.119 0.000 2.353 33 A HA 0.567 4.887 4.320 -0.000 0.000 0.299 33 A C -0.914 176.744 177.584 0.124 0.000 1.089 33 A CA -0.575 51.533 52.037 0.120 0.000 0.736 33 A CB 1.154 20.219 19.000 0.108 0.000 1.195 33 A HN 0.733 nan 8.150 nan 0.000 0.447 34 Q N 0.820 120.709 119.800 0.147 0.000 2.256 34 Q HA 0.694 5.034 4.340 -0.000 0.000 0.257 34 Q C -0.373 175.742 176.000 0.191 0.000 0.936 34 Q CA -0.572 55.353 55.803 0.204 0.000 0.903 34 Q CB 2.350 31.258 28.738 0.283 0.000 1.263 34 Q HN 0.886 nan 8.270 nan 0.000 0.440 35 A N 2.586 125.529 122.820 0.205 0.000 2.414 35 A HA 0.834 5.154 4.320 -0.000 0.000 0.306 35 A C -1.816 175.901 177.584 0.222 0.000 1.054 35 A CA -0.551 51.512 52.037 0.043 0.000 0.724 35 A CB 0.842 19.943 19.000 0.168 0.000 1.267 35 A HN 0.789 nan 8.150 nan 0.000 0.418 36 W N 1.635 122.842 121.300 -0.154 0.000 3.146 36 W HA 0.722 5.382 4.660 -0.000 0.000 0.319 36 W C -1.954 174.532 176.519 -0.056 0.000 1.258 36 W CA -0.922 56.387 57.345 -0.061 0.000 1.189 36 W CB 0.582 30.010 29.460 -0.053 0.000 1.412 36 W HN 0.456 nan 8.180 nan 0.000 0.567 37 I N 2.207 122.920 120.570 0.238 0.000 2.577 37 I HA 0.449 4.619 4.170 -0.000 0.000 0.305 37 I C -0.103 176.201 176.117 0.312 0.000 0.986 37 I CA -1.016 60.393 61.300 0.182 0.000 1.189 37 I CB 1.419 39.500 38.000 0.135 0.000 1.355 37 I HN 0.662 nan 8.210 nan 0.000 0.476 38 E N 2.957 123.340 120.200 0.304 0.000 2.317 38 E HA 0.290 4.640 4.350 -0.000 0.000 0.270 38 E C -0.669 176.158 176.600 0.378 0.000 0.885 38 E CA -0.733 55.861 56.400 0.323 0.000 0.760 38 E CB 2.541 32.402 29.700 0.268 0.000 1.227 38 E HN 0.659 nan 8.360 nan 0.000 0.434 39 N N 0.644 119.505 118.700 0.268 0.000 2.322 39 N HA -0.012 4.728 4.740 -0.000 0.000 0.270 39 N C 0.789 176.374 175.510 0.124 0.000 1.286 39 N CA -0.345 52.788 53.050 0.138 0.000 0.948 39 N CB 0.660 39.187 38.487 0.067 0.000 1.164 39 N HN 0.598 nan 8.380 nan 0.000 0.551 40 E N -0.332 119.836 120.200 -0.054 0.000 2.333 40 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 40 E C 0.224 176.931 176.600 0.178 0.000 1.010 40 E CA 1.160 57.600 56.400 0.065 0.000 0.841 40 E CB -0.413 29.260 29.700 -0.045 0.000 0.757 40 E HN 0.500 nan 8.360 nan 0.000 0.508 41 N N 0.973 119.727 118.700 0.090 0.000 2.268 41 N HA -0.001 4.739 4.740 -0.000 0.000 0.204 41 N C -0.406 175.100 175.510 -0.006 0.000 1.124 41 N CA 0.270 53.346 53.050 0.044 0.000 0.838 41 N CB 0.542 39.045 38.487 0.026 0.000 0.994 41 N HN 0.251 nan 8.380 nan 0.000 0.489 42 Q N -0.188 119.602 119.800 -0.017 0.000 2.494 42 Q HA -0.184 4.155 4.340 -0.000 0.000 0.272 42 Q C -1.034 174.968 176.000 0.003 0.000 1.145 42 Q CA 0.835 56.564 55.803 -0.123 0.000 0.943 42 Q CB -1.954 26.607 28.738 -0.295 0.000 1.338 42 Q HN 0.522 nan 8.270 nan 0.000 0.492 43 E N 0.974 121.209 120.200 0.058 0.000 2.156 43 E HA 0.290 4.639 4.350 -0.000 0.000 0.279 43 E C -0.457 176.211 176.600 0.115 0.000 0.965 43 E CA -0.611 55.827 56.400 0.062 0.000 0.789 43 E CB 1.048 30.775 29.700 0.044 0.000 1.098 43 E HN 0.058 nan 8.360 nan 0.000 0.397 44 K N 3.128 123.591 120.400 0.104 0.000 2.448 44 K HA 0.175 4.495 4.320 -0.000 0.000 0.278 44 K C 0.119 176.782 176.600 0.105 0.000 1.009 44 K CA 0.369 56.739 56.287 0.138 0.000 0.995 44 K CB 0.162 32.639 32.500 -0.038 0.000 0.917 44 K HN 0.469 nan 8.250 nan 0.000 0.481 45 I N -0.021 120.639 120.570 0.150 0.000 2.569 45 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 45 I C -0.196 175.978 176.117 0.095 0.000 1.088 45 I CA -0.818 60.546 61.300 0.106 0.000 1.047 45 I CB 1.565 39.642 38.000 0.128 0.000 1.237 45 I HN 0.483 nan 8.210 nan 0.000 0.421 46 I N 3.800 124.403 120.570 0.054 0.000 4.227 46 I HA 0.104 4.274 4.170 -0.000 0.000 0.334 46 I C 1.537 177.672 176.117 0.029 0.000 1.341 46 I CA 0.837 62.164 61.300 0.046 0.000 1.123 46 I CB 0.473 38.489 38.000 0.026 0.000 1.097 46 I HN 0.836 nan 8.210 nan 0.000 0.399 47 T N -1.691 112.878 114.554 0.024 0.000 3.186 47 T HA 0.689 5.039 4.350 -0.000 0.000 0.257 47 T C 0.809 175.510 174.700 0.002 0.000 1.029 47 T CA 0.038 62.145 62.100 0.012 0.000 0.916 47 T CB -0.418 68.456 68.868 0.010 0.000 1.041 47 T HN 0.572 nan 8.240 nan 0.000 0.562 48 G N 2.571 111.368 108.800 -0.003 0.000 2.525 48 G HA2 0.017 3.977 3.960 -0.000 0.000 0.685 48 G HA3 0.017 3.977 3.960 -0.000 0.000 0.685 48 G C -2.300 172.591 174.900 -0.014 0.000 1.290 48 G CA -0.359 44.718 45.100 -0.038 0.000 0.915 48 G HN 0.062 nan 8.290 nan 0.000 0.548 49 P HA 0.208 nan 4.420 nan 0.000 0.237 49 P C 0.653 177.769 177.300 -0.307 0.000 1.178 49 P CA 1.533 64.538 63.100 -0.157 0.000 0.766 49 P CB 0.320 31.930 31.700 -0.150 0.000 0.876 50 V N -0.210 119.465 119.914 -0.398 0.000 2.588 50 V HA 0.552 4.672 4.120 -0.000 0.000 0.304 50 V C -1.003 174.947 176.094 -0.239 0.000 1.042 50 V CA -1.250 60.768 62.300 -0.470 0.000 0.877 50 V CB 1.895 33.195 31.823 -0.872 0.000 0.996 50 V HN -0.212 nan 8.190 nan 0.000 0.425 51 I N 5.362 125.854 120.570 -0.130 0.000 2.740 51 I HA 0.836 5.006 4.170 -0.000 0.000 0.303 51 I C 0.152 176.294 176.117 0.041 0.000 1.044 51 I CA -0.928 60.360 61.300 -0.019 0.000 1.064 51 I CB 2.180 40.179 38.000 -0.001 0.000 1.249 51 I HN 0.812 nan 8.210 nan 0.000 0.433 52 A N 2.930 125.812 122.820 0.102 0.000 2.303 52 A HA 0.814 5.134 4.320 -0.000 0.000 0.320 52 A C -0.337 177.329 177.584 0.137 0.000 1.192 52 A CA -0.418 51.716 52.037 0.161 0.000 0.821 52 A CB 0.875 20.035 19.000 0.267 0.000 1.188 52 A HN 0.736 nan 8.150 nan 0.000 0.492 53 T N 0.961 115.587 114.554 0.119 0.000 2.912 53 T HA 0.809 5.159 4.350 -0.000 0.000 0.299 53 T C -3.204 171.552 174.700 0.095 0.000 1.052 53 T CA -1.794 60.364 62.100 0.096 0.000 0.996 53 T CB 2.215 71.125 68.868 0.069 0.000 1.070 53 T HN 0.421 nan 8.240 nan 0.000 0.465 54 P HA 0.379 nan 4.420 nan 0.000 0.282 54 P C -1.998 175.366 177.300 0.106 0.000 1.259 54 P CA -1.851 61.299 63.100 0.084 0.000 0.826 54 P CB 1.132 32.873 31.700 0.068 0.000 1.064 55 P HA -0.103 nan 4.420 nan 0.000 0.216 55 P C 0.610 177.983 177.300 0.123 0.000 1.153 55 P CA 1.360 64.532 63.100 0.120 0.000 0.858 55 P CB 0.254 32.007 31.700 0.088 0.000 0.789 56 V N -0.414 119.555 119.914 0.092 0.000 2.841 56 V HA 0.472 4.592 4.120 -0.000 0.000 0.310 56 V C -1.589 174.549 176.094 0.074 0.000 1.090 56 V CA -0.715 61.637 62.300 0.088 0.000 0.930 56 V CB 2.170 34.034 31.823 0.068 0.000 1.014 56 V HN 0.184 nan 8.190 nan 0.000 0.425 57 Q N 4.773 124.620 119.800 0.078 0.000 2.418 57 Q HA 0.600 4.940 4.340 -0.000 0.000 0.282 57 Q C -1.218 174.823 176.000 0.069 0.000 1.044 57 Q CA -1.018 54.826 55.803 0.067 0.000 0.813 57 Q CB 2.371 31.149 28.738 0.068 0.000 1.428 57 Q HN 0.788 nan 8.270 nan 0.000 0.402 58 R N 2.020 122.555 120.500 0.059 0.000 2.312 58 R HA 0.575 4.915 4.340 -0.000 0.000 0.311 58 R C -1.319 175.021 176.300 0.067 0.000 1.004 58 R CA -0.442 55.695 56.100 0.062 0.000 0.902 58 R CB 0.843 31.169 30.300 0.044 0.000 1.073 58 R HN 0.732 nan 8.270 nan 0.000 0.457 59 L N 4.504 125.779 121.223 0.087 0.000 2.343 59 L HA 0.375 4.715 4.340 -0.000 0.000 0.278 59 L C -0.045 176.880 176.870 0.092 0.000 0.996 59 L CA -1.054 53.835 54.840 0.082 0.000 0.831 59 L CB 1.737 43.846 42.059 0.084 0.000 1.232 59 L HN 0.628 nan 8.230 nan 0.000 0.413 60 E N 3.019 123.259 120.200 0.067 0.000 2.410 60 E HA 0.194 4.544 4.350 -0.000 0.000 0.255 60 E C -2.273 174.368 176.600 0.068 0.000 1.194 60 E CA -1.933 54.506 56.400 0.065 0.000 0.955 60 E CB 0.017 29.743 29.700 0.044 0.000 0.988 60 E HN 0.253 nan 8.360 nan 0.000 0.461 61 P HA -0.058 nan 4.420 nan 0.000 0.261 61 P C 0.610 177.931 177.300 0.034 0.000 1.173 61 P CA 1.501 64.637 63.100 0.059 0.000 0.760 61 P CB 0.167 31.899 31.700 0.054 0.000 0.783 62 G N 2.212 111.023 108.800 0.018 0.000 2.186 62 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.266 62 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.266 62 G C 0.504 175.411 174.900 0.010 0.000 0.982 62 G CA 0.129 45.233 45.100 0.008 0.000 0.670 62 G HN 0.857 nan 8.290 nan 0.000 0.533 63 A N -0.308 122.524 122.820 0.019 0.000 2.407 63 A HA 0.613 4.933 4.320 -0.000 0.000 0.248 63 A C 0.543 178.137 177.584 0.016 0.000 1.082 63 A CA 0.213 52.262 52.037 0.021 0.000 0.785 63 A CB 0.519 19.537 19.000 0.031 0.000 1.020 63 A HN 0.209 nan 8.150 nan 0.000 0.489 64 K N 1.061 121.469 120.400 0.014 0.000 2.182 64 K HA 0.695 5.014 4.320 -0.000 0.000 0.262 64 K C -0.269 176.341 176.600 0.016 0.000 0.957 64 K CA -0.266 56.028 56.287 0.011 0.000 0.842 64 K CB 1.665 34.169 32.500 0.006 0.000 1.099 64 K HN 0.722 nan 8.250 nan 0.000 0.438 65 S N 1.730 117.441 115.700 0.018 0.000 2.843 65 S HA 0.728 5.198 4.470 -0.000 0.000 0.301 65 S C -1.480 173.132 174.600 0.020 0.000 1.206 65 S CA -0.695 57.519 58.200 0.023 0.000 0.875 65 S CB 1.123 64.343 63.200 0.034 0.000 1.248 65 S HN 0.513 nan 8.310 nan 0.000 0.555 66 M N 1.333 120.947 119.600 0.024 0.000 2.575 66 M HA 0.556 5.036 4.480 -0.000 0.000 0.284 66 M C -1.752 174.567 176.300 0.032 0.000 1.253 66 M CA -0.739 54.570 55.300 0.015 0.000 0.861 66 M CB 2.263 34.863 32.600 0.000 0.000 1.733 66 M HN 0.380 nan 8.290 nan 0.000 0.462 67 V N 1.432 121.358 119.914 0.020 0.000 2.540 67 V HA 0.538 4.657 4.120 -0.000 0.000 0.302 67 V C -0.628 175.468 176.094 0.003 0.000 1.035 67 V CA -0.702 61.629 62.300 0.052 0.000 0.873 67 V CB 1.977 33.876 31.823 0.128 0.000 0.992 67 V HN 0.775 nan 8.190 nan 0.000 0.428 68 R N 3.956 124.478 120.500 0.035 0.000 2.294 68 R HA 0.603 4.943 4.340 -0.000 0.000 0.319 68 R C -1.598 174.736 176.300 0.057 0.000 0.984 68 R CA -0.695 55.422 56.100 0.029 0.000 0.861 68 R CB 1.033 31.355 30.300 0.037 0.000 1.104 68 R HN 0.511 nan 8.270 nan 0.000 0.451 69 L N 4.068 125.331 121.223 0.068 0.000 2.265 69 L HA 0.383 4.723 4.340 -0.000 0.000 0.289 69 L C -0.419 176.606 176.870 0.257 0.000 1.033 69 L CA 0.281 55.208 54.840 0.145 0.000 0.814 69 L CB 1.365 43.537 42.059 0.189 0.000 1.203 69 L HN 0.839 nan 8.230 nan 0.000 0.423 70 S N 0.935 116.721 115.700 0.145 0.000 2.709 70 S HA 0.958 5.428 4.470 -0.000 0.000 0.302 70 S C -0.248 174.341 174.600 -0.018 0.000 1.127 70 S CA -0.494 57.793 58.200 0.144 0.000 0.905 70 S CB 2.004 65.259 63.200 0.093 0.000 1.151 70 S HN 0.544 nan 8.310 nan 0.000 0.510 71 T N -1.049 113.496 114.554 -0.014 0.000 2.924 71 T HA 0.762 5.112 4.350 -0.000 0.000 0.291 71 T C 0.143 174.805 174.700 -0.063 0.000 1.045 71 T CA -0.493 61.529 62.100 -0.129 0.000 1.015 71 T CB 1.122 69.890 68.868 -0.167 0.000 1.103 71 T HN 1.044 nan 8.240 nan 0.000 0.496 72 T N -1.095 113.406 114.554 -0.088 0.000 2.912 72 T HA 0.490 4.839 4.350 -0.000 0.000 0.280 72 T C -1.900 172.775 174.700 -0.041 0.000 0.989 72 T CA -1.936 60.136 62.100 -0.047 0.000 0.995 72 T CB 0.684 69.524 68.868 -0.046 0.000 1.077 72 T HN 0.306 nan 8.240 nan 0.000 0.531 73 P HA -0.047 nan 4.420 nan 0.000 0.219 73 P C 0.928 178.216 177.300 -0.021 0.000 1.146 73 P CA 0.817 63.910 63.100 -0.010 0.000 0.808 73 P CB -0.018 31.681 31.700 -0.001 0.000 0.779 74 D N -1.109 119.271 120.400 -0.033 0.000 2.378 74 D HA -0.100 4.540 4.640 -0.000 0.000 0.222 74 D C 1.653 177.915 176.300 -0.064 0.000 0.980 74 D CA 0.435 54.413 54.000 -0.036 0.000 0.907 74 D CB -0.458 40.324 40.800 -0.030 0.000 0.899 74 D HN 0.143 nan 8.370 nan 0.000 0.527 75 I N 1.127 121.635 120.570 -0.105 0.000 2.530 75 I HA -0.267 3.903 4.170 -0.000 0.000 0.257 75 I C 2.070 178.111 176.117 -0.127 0.000 1.179 75 I CA 1.109 62.288 61.300 -0.201 0.000 1.440 75 I CB -0.235 37.610 38.000 -0.258 0.000 1.087 75 I HN -0.082 nan 8.210 nan 0.000 0.440 76 S N -0.645 115.031 115.700 -0.039 0.000 2.481 76 S HA -0.069 4.400 4.470 -0.000 0.000 0.231 76 S C 1.865 176.468 174.600 0.006 0.000 0.996 76 S CA 0.290 58.496 58.200 0.009 0.000 0.942 76 S CB -0.419 62.794 63.200 0.022 0.000 0.768 76 S HN 0.350 nan 8.310 nan 0.000 0.520 77 K N 1.173 121.565 120.400 -0.013 0.000 2.217 77 K HA 0.244 4.564 4.320 -0.000 0.000 0.202 77 K C 0.850 177.450 176.600 -0.000 0.000 1.051 77 K CA 0.047 56.331 56.287 -0.005 0.000 0.952 77 K CB -0.674 31.821 32.500 -0.008 0.000 0.736 77 K HN 0.471 nan 8.250 nan 0.000 0.453 78 L N 3.566 124.783 121.223 -0.011 0.000 2.483 78 L HA 0.016 4.355 4.340 -0.000 0.000 0.275 78 L C -1.784 175.114 176.870 0.047 0.000 1.220 78 L CA -1.423 53.423 54.840 0.010 0.000 0.833 78 L CB -0.191 41.856 42.059 -0.020 0.000 1.102 78 L HN 0.001 nan 8.230 nan 0.000 0.490 79 P HA -0.025 nan 4.420 nan 0.000 0.269 79 P C -0.724 176.620 177.300 0.073 0.000 1.209 79 P CA -0.176 62.949 63.100 0.041 0.000 0.776 79 P CB 0.769 32.479 31.700 0.017 0.000 0.876 80 Q N 1.294 121.123 119.800 0.048 0.000 2.282 80 Q HA 0.041 4.381 4.340 -0.000 0.000 0.206 80 Q C 0.180 176.179 176.000 -0.001 0.000 0.878 80 Q CA 0.566 56.402 55.803 0.055 0.000 0.944 80 Q CB 0.161 28.930 28.738 0.051 0.000 1.100 80 Q HN 0.607 nan 8.270 nan 0.000 0.509 81 D N -0.383 119.997 120.400 -0.034 0.000 2.479 81 D HA 0.092 4.732 4.640 -0.000 0.000 0.218 81 D C 0.203 176.408 176.300 -0.159 0.000 1.177 81 D CA -0.253 53.694 54.000 -0.088 0.000 0.830 81 D CB 0.327 41.084 40.800 -0.073 0.000 1.014 81 D HN 0.111 nan 8.370 nan 0.000 0.503 82 R N -1.458 118.957 120.500 -0.141 0.000 2.690 82 R HA 0.483 4.822 4.340 -0.000 0.000 0.269 82 R C -1.038 175.204 176.300 -0.097 0.000 1.037 82 R CA -0.918 55.054 56.100 -0.213 0.000 0.877 82 R CB 1.152 31.340 30.300 -0.186 0.000 1.255 82 R HN -0.199 nan 8.270 nan 0.000 0.467 83 E N 0.793 120.929 120.200 -0.106 0.000 2.392 83 E HA 0.275 4.625 4.350 -0.000 0.000 0.259 83 E C -0.592 176.210 176.600 0.336 0.000 1.108 83 E CA -0.160 56.340 56.400 0.166 0.000 0.916 83 E CB 1.223 31.107 29.700 0.307 0.000 0.989 83 E HN 0.412 nan 8.360 nan 0.000 0.432 84 S N 0.943 116.911 115.700 0.447 0.000 2.526 84 S HA 0.395 4.865 4.470 -0.000 0.000 0.293 84 S C -1.190 173.514 174.600 0.173 0.000 1.092 84 S CA -0.729 57.651 58.200 0.300 0.000 0.980 84 S CB 1.152 64.475 63.200 0.205 0.000 1.048 84 S HN 0.299 nan 8.310 nan 0.000 0.483 85 L N 3.243 124.378 121.223 -0.146 0.000 2.289 85 L HA 0.749 5.088 4.340 -0.000 0.000 0.285 85 L C -1.588 174.865 176.870 -0.695 0.000 1.049 85 L CA 0.170 54.734 54.840 -0.459 0.000 0.804 85 L CB 0.105 41.831 42.059 -0.556 0.000 1.195 85 L HN 0.613 nan 8.230 nan 0.000 0.428 86 F N 3.220 122.952 119.950 -0.363 0.000 2.664 86 F HA 0.565 5.092 4.527 -0.000 0.000 0.317 86 F C -1.181 174.333 175.800 -0.477 0.000 1.108 86 F CA -0.534 57.329 58.000 -0.228 0.000 0.957 86 F CB 1.691 40.633 39.000 -0.097 0.000 1.365 86 F HN 0.209 nan 8.300 nan 0.000 0.475 87 Y N 0.630 121.011 120.300 0.136 0.000 2.442 87 Y HA 0.466 5.015 4.550 -0.000 0.000 0.344 87 Y C -1.051 174.859 175.900 0.018 0.000 0.976 87 Y CA -1.064 57.044 58.100 0.014 0.000 1.040 87 Y CB 1.957 40.397 38.460 -0.034 0.000 1.228 87 Y HN 0.408 nan 8.280 nan 0.000 0.451 88 F N 3.595 123.535 119.950 -0.016 0.000 2.420 88 F HA 0.583 5.110 4.527 -0.000 0.000 0.342 88 F C -1.031 174.613 175.800 -0.259 0.000 1.113 88 F CA -0.831 57.092 58.000 -0.128 0.000 1.059 88 F CB 0.685 39.625 39.000 -0.100 0.000 1.128 88 F HN 0.506 nan 8.300 nan 0.000 0.475 89 N N 5.074 122.836 118.700 -1.562 0.000 2.269 89 N HA 0.627 5.367 4.740 -0.000 0.000 0.304 89 N C -2.019 172.516 175.510 -1.626 0.000 1.072 89 N CA -0.650 51.465 53.050 -1.558 0.000 0.802 89 N CB 2.160 39.392 38.487 -2.092 0.000 1.348 89 N HN 0.594 nan 8.380 nan 0.000 0.484 90 L N 1.241 121.907 121.223 -0.929 0.000 2.457 90 L HA 0.478 4.817 4.340 -0.000 0.000 0.266 90 L C -1.078 175.663 176.870 -0.215 0.000 0.979 90 L CA -0.412 54.154 54.840 -0.456 0.000 0.857 90 L CB 0.857 42.828 42.059 -0.146 0.000 1.213 90 L HN 0.528 nan 8.230 nan 0.000 0.418 91 R N 4.260 124.726 120.500 -0.057 0.000 2.437 91 R HA 0.477 4.817 4.340 -0.000 0.000 0.310 91 R C -0.748 175.627 176.300 0.125 0.000 0.955 91 R CA -0.486 55.671 56.100 0.095 0.000 0.851 91 R CB 1.382 31.855 30.300 0.288 0.000 1.161 91 R HN 0.811 nan 8.270 nan 0.000 0.446 92 E N 5.053 125.324 120.200 0.119 0.000 2.319 92 E HA 0.280 4.630 4.350 -0.000 0.000 0.268 92 E C -0.740 175.959 176.600 0.165 0.000 1.050 92 E CA -0.632 55.866 56.400 0.164 0.000 0.878 92 E CB 1.332 31.151 29.700 0.199 0.000 1.066 92 E HN 0.485 nan 8.360 nan 0.000 0.406 93 I N 3.175 123.839 120.570 0.157 0.000 2.420 93 I HA 0.263 4.433 4.170 -0.000 0.000 0.282 93 I C -2.198 173.906 176.117 -0.020 0.000 1.019 93 I CA -2.554 58.788 61.300 0.071 0.000 1.130 93 I CB 1.787 39.810 38.000 0.039 0.000 1.262 93 I HN 0.442 nan 8.210 nan 0.000 0.454 94 P HA 0.231 nan 4.420 nan 0.000 0.274 94 P C -2.602 174.473 177.300 -0.375 0.000 1.237 94 P CA -1.331 61.491 63.100 -0.462 0.000 0.793 94 P CB 0.000 31.600 31.700 -0.167 0.000 0.977 95 P HA 0.162 nan 4.420 nan 0.000 0.275 95 P C 0.073 177.279 177.300 -0.157 0.000 1.228 95 P CA -0.225 62.723 63.100 -0.253 0.000 0.786 95 P CB 0.530 32.084 31.700 -0.243 0.000 0.927 96 R N 0.932 121.373 120.500 -0.097 0.000 2.698 96 R HA 0.097 4.437 4.340 -0.000 0.000 0.266 96 R C 0.816 177.085 176.300 -0.052 0.000 1.026 96 R CA 0.198 56.261 56.100 -0.062 0.000 1.102 96 R CB -0.371 29.903 30.300 -0.043 0.000 0.978 96 R HN 0.487 nan 8.270 nan 0.000 0.436 97 S N 1.124 116.803 115.700 -0.036 0.000 2.565 97 S HA 0.217 4.687 4.470 -0.000 0.000 0.276 97 S C 1.521 176.111 174.600 -0.017 0.000 1.326 97 S CA 0.358 58.544 58.200 -0.023 0.000 1.045 97 S CB 1.116 64.309 63.200 -0.012 0.000 0.918 97 S HN 0.612 nan 8.310 nan 0.000 0.505 98 E N 3.953 124.146 120.200 -0.012 0.000 2.216 98 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 98 E C 0.713 177.310 176.600 -0.005 0.000 0.988 98 E CA 0.979 57.374 56.400 -0.009 0.000 0.834 98 E CB -0.452 29.245 29.700 -0.006 0.000 0.772 98 E HN 0.797 nan 8.360 nan 0.000 0.479 99 K N -1.012 119.386 120.400 -0.003 0.000 2.143 99 K HA 0.519 4.839 4.320 -0.000 0.000 0.239 99 K C 1.362 177.961 176.600 -0.002 0.000 1.048 99 K CA 0.027 56.313 56.287 -0.001 0.000 0.867 99 K CB 0.904 33.405 32.500 0.002 0.000 1.088 99 K HN 0.237 nan 8.250 nan 0.000 0.510 100 A N 1.211 124.030 122.820 -0.001 0.000 2.070 100 A HA 0.023 4.343 4.320 -0.000 0.000 0.221 100 A C 0.246 177.829 177.584 -0.001 0.000 1.603 100 A CA 0.373 52.410 52.037 -0.002 0.000 0.639 100 A CB -0.246 18.753 19.000 -0.001 0.000 1.235 100 A HN 0.687 nan 8.150 nan 0.000 0.518 101 N N 0.304 119.004 118.700 0.000 0.000 2.439 101 N HA 0.396 5.136 4.740 -0.000 0.000 0.243 101 N C -1.081 174.430 175.510 0.002 0.000 1.088 101 N CA 0.311 53.361 53.050 0.001 0.000 0.940 101 N CB 1.379 39.867 38.487 0.001 0.000 1.180 101 N HN 0.231 nan 8.380 nan 0.000 0.505 102 V N 3.100 123.015 119.914 0.002 0.000 3.114 102 V HA 0.511 4.631 4.120 -0.000 0.000 0.308 102 V C -1.524 174.573 176.094 0.005 0.000 1.168 102 V CA -0.940 61.362 62.300 0.004 0.000 1.015 102 V CB 3.008 34.833 31.823 0.003 0.000 1.050 102 V HN 0.441 nan 8.190 nan 0.000 0.433 103 L N 4.458 125.686 121.223 0.008 0.000 2.356 103 L HA 0.655 4.995 4.340 -0.000 0.000 0.277 103 L C -0.923 175.956 176.870 0.016 0.000 0.996 103 L CA -0.326 54.521 54.840 0.010 0.000 0.822 103 L CB 1.855 43.921 42.059 0.011 0.000 1.256 103 L HN 0.857 nan 8.230 nan 0.000 0.413 104 Q N 4.232 124.043 119.800 0.017 0.000 2.342 104 Q HA 0.541 4.881 4.340 -0.000 0.000 0.267 104 Q C -1.066 174.955 176.000 0.035 0.000 1.038 104 Q CA -0.939 54.880 55.803 0.027 0.000 0.832 104 Q CB 3.284 32.034 28.738 0.020 0.000 1.323 104 Q HN 0.471 nan 8.270 nan 0.000 0.448 105 I N 1.535 122.134 120.570 0.050 0.000 2.377 105 I HA 0.528 4.698 4.170 -0.000 0.000 0.293 105 I C -0.411 175.753 176.117 0.078 0.000 0.987 105 I CA -0.531 60.801 61.300 0.054 0.000 1.185 105 I CB 1.311 39.340 38.000 0.047 0.000 1.341 105 I HN 0.625 nan 8.210 nan 0.000 0.455 106 A N 7.454 130.317 122.820 0.073 0.000 2.332 106 A HA 0.503 4.823 4.320 -0.000 0.000 0.300 106 A C -0.587 177.043 177.584 0.076 0.000 1.153 106 A CA -0.543 51.551 52.037 0.095 0.000 0.764 106 A CB 1.050 20.104 19.000 0.090 0.000 1.174 106 A HN 0.737 nan 8.150 nan 0.000 0.467 107 L N 2.095 123.360 121.223 0.070 0.000 2.416 107 L HA 0.307 4.647 4.340 -0.000 0.000 0.272 107 L C 0.026 176.921 176.870 0.043 0.000 1.161 107 L CA 0.279 55.146 54.840 0.044 0.000 0.845 107 L CB 1.085 43.158 42.059 0.023 0.000 1.119 107 L HN 0.893 nan 8.230 nan 0.000 0.464 108 Q N 2.937 122.753 119.800 0.026 0.000 2.304 108 Q HA 0.365 4.705 4.340 -0.000 0.000 0.270 108 Q C -1.560 174.419 176.000 -0.035 0.000 1.035 108 Q CA -0.598 55.207 55.803 0.003 0.000 0.781 108 Q CB 2.062 30.828 28.738 0.046 0.000 1.261 108 Q HN 0.653 nan 8.270 nan 0.000 0.444 109 T N 3.896 118.400 114.554 -0.083 0.000 2.797 109 T HA 0.416 4.766 4.350 -0.000 0.000 0.279 109 T C -0.986 173.629 174.700 -0.142 0.000 0.991 109 T CA -0.562 61.496 62.100 -0.069 0.000 0.979 109 T CB 1.182 70.038 68.868 -0.021 0.000 0.943 109 T HN 0.356 nan 8.240 nan 0.000 0.444 110 K N 4.233 124.584 120.400 -0.081 0.000 2.413 110 K HA 0.644 4.964 4.320 -0.000 0.000 0.257 110 K C -0.886 175.735 176.600 0.034 0.000 0.946 110 K CA -0.742 55.495 56.287 -0.084 0.000 0.823 110 K CB 0.897 33.351 32.500 -0.078 0.000 1.109 110 K HN 0.742 nan 8.250 nan 0.000 0.427 111 I N -0.294 120.325 120.570 0.081 0.000 3.002 111 I HA 0.519 4.689 4.170 -0.000 0.000 0.310 111 I C -0.945 175.192 176.117 0.032 0.000 1.087 111 I CA -1.278 60.076 61.300 0.089 0.000 1.017 111 I CB 1.942 40.000 38.000 0.096 0.000 1.226 111 I HN 0.332 nan 8.210 nan 0.000 0.443 112 K N 2.407 122.715 120.400 -0.152 0.000 2.218 112 K HA 0.478 4.798 4.320 -0.000 0.000 0.276 112 K C -1.077 175.150 176.600 -0.622 0.000 1.022 112 K CA -0.543 55.393 56.287 -0.585 0.000 0.946 112 K CB 1.300 33.286 32.500 -0.858 0.000 1.000 112 K HN 0.411 nan 8.250 nan 0.000 0.468 113 L N 4.686 125.535 121.223 -0.624 0.000 2.318 113 L HA 0.399 4.739 4.340 -0.000 0.000 0.277 113 L C -1.632 175.059 176.870 -0.298 0.000 1.008 113 L CA -0.329 54.335 54.840 -0.293 0.000 0.846 113 L CB 0.223 42.281 42.059 -0.002 0.000 1.220 113 L HN 0.451 nan 8.230 nan 0.000 0.423 114 F N 5.142 125.143 119.950 0.085 0.000 2.391 114 F HA 0.278 4.805 4.527 -0.000 0.000 0.359 114 F C -0.343 175.604 175.800 0.245 0.000 1.122 114 F CA -0.496 57.573 58.000 0.115 0.000 1.120 114 F CB 0.755 39.808 39.000 0.088 0.000 1.142 114 F HN 0.427 nan 8.300 nan 0.000 0.483 115 Y N 5.072 125.606 120.300 0.389 0.000 2.452 115 Y HA 0.302 4.852 4.550 -0.000 0.000 0.348 115 Y C 0.096 176.165 175.900 0.283 0.000 0.985 115 Y CA -0.710 57.587 58.100 0.328 0.000 1.214 115 Y CB 0.262 38.909 38.460 0.312 0.000 1.136 115 Y HN 0.464 nan 8.280 nan 0.000 0.523 116 R N 8.742 129.100 120.500 -0.238 0.000 2.280 116 R HA 0.345 4.685 4.340 -0.000 0.000 0.326 116 R C -2.681 173.402 176.300 -0.361 0.000 1.080 116 R CA -2.069 53.929 56.100 -0.170 0.000 1.002 116 R CB 0.558 30.844 30.300 -0.024 0.000 1.136 116 R HN 0.491 nan 8.270 nan 0.000 0.509 117 P HA -0.094 nan 4.420 nan 0.000 0.267 117 P C 0.127 177.377 177.300 -0.083 0.000 1.195 117 P CA 0.331 63.349 63.100 -0.136 0.000 0.773 117 P CB 0.805 32.525 31.700 0.032 0.000 0.837 118 A N 3.682 126.486 122.820 -0.027 0.000 1.892 118 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 118 A C 2.134 179.713 177.584 -0.009 0.000 1.188 118 A CA 2.300 54.331 52.037 -0.010 0.000 0.631 118 A CB -1.796 17.215 19.000 0.019 0.000 0.822 118 A HN 0.569 nan 8.150 nan 0.000 0.447 119 A N -0.076 122.740 122.820 -0.005 0.000 2.139 119 A HA -0.014 4.306 4.320 -0.000 0.000 0.221 119 A C 1.656 179.224 177.584 -0.026 0.000 1.159 119 A CA 1.436 53.466 52.037 -0.012 0.000 0.662 119 A CB -0.799 18.193 19.000 -0.013 0.000 0.796 119 A HN 1.182 nan 8.150 nan 0.000 0.463 120 I N -4.033 116.514 120.570 -0.038 0.000 3.707 120 I HA 0.353 4.523 4.170 -0.000 0.000 0.330 120 I C 0.159 176.306 176.117 0.049 0.000 1.572 120 I CA -0.699 60.584 61.300 -0.028 0.000 1.104 120 I CB -0.060 37.829 38.000 -0.184 0.000 1.240 120 I HN 0.005 nan 8.210 nan 0.000 0.475 121 K N 1.871 122.281 120.400 0.016 0.000 2.518 121 K HA 0.074 4.394 4.320 -0.000 0.000 0.276 121 K C 0.133 176.745 176.600 0.021 0.000 0.974 121 K CA 0.482 56.776 56.287 0.011 0.000 0.986 121 K CB 0.642 33.142 32.500 -0.001 0.000 0.901 121 K HN 0.353 nan 8.250 nan 0.000 0.497 122 T N 2.859 117.411 114.554 -0.003 0.000 2.918 122 T HA 0.376 4.726 4.350 -0.000 0.000 0.286 122 T C -0.537 174.187 174.700 0.041 0.000 1.026 122 T CA -0.801 61.298 62.100 -0.001 0.000 1.031 122 T CB 0.814 69.633 68.868 -0.081 0.000 1.046 122 T HN 0.631 nan 8.240 nan 0.000 0.479 123 R N 3.146 123.684 120.500 0.063 0.000 2.490 123 R HA 0.275 4.615 4.340 -0.000 0.000 0.278 123 R C -1.477 174.878 176.300 0.092 0.000 1.069 123 R CA -1.677 54.461 56.100 0.063 0.000 1.080 123 R CB 0.600 30.931 30.300 0.052 0.000 1.030 123 R HN 0.488 nan 8.270 nan 0.000 0.491 124 P HA -0.268 nan 4.420 nan 0.000 0.222 124 P C 0.033 177.432 177.300 0.165 0.000 1.157 124 P CA 1.640 64.809 63.100 0.115 0.000 0.905 124 P CB 0.196 31.929 31.700 0.055 0.000 0.792 125 N N -1.572 117.192 118.700 0.105 0.000 2.351 125 N HA 0.050 4.790 4.740 -0.000 0.000 0.254 125 N C -0.108 175.433 175.510 0.052 0.000 1.241 125 N CA -0.078 53.033 53.050 0.101 0.000 0.883 125 N CB 0.202 38.717 38.487 0.046 0.000 1.202 125 N HN 0.323 nan 8.380 nan 0.000 0.512 126 E N 0.891 121.133 120.200 0.071 0.000 2.413 126 E HA 0.127 4.477 4.350 -0.000 0.000 0.263 126 E C -0.726 175.843 176.600 -0.053 0.000 1.015 126 E CA 0.118 56.555 56.400 0.060 0.000 0.916 126 E CB 0.809 30.593 29.700 0.141 0.000 0.947 126 E HN -0.178 nan 8.360 nan 0.000 0.440 127 V N 6.514 126.371 119.914 -0.095 0.000 2.407 127 V HA 0.165 4.285 4.120 -0.000 0.000 0.291 127 V C -0.193 175.784 176.094 -0.195 0.000 1.018 127 V CA -0.544 61.570 62.300 -0.310 0.000 0.842 127 V CB 0.812 32.505 31.823 -0.216 0.000 0.996 127 V HN 0.926 nan 8.190 nan 0.000 0.426 128 W N 2.556 123.740 121.300 -0.194 0.000 2.940 128 W HA 0.295 4.955 4.660 -0.000 0.000 0.297 128 W C 1.236 177.644 176.519 -0.185 0.000 1.149 128 W CA -0.228 57.020 57.345 -0.160 0.000 1.564 128 W CB -0.219 29.141 29.460 -0.167 0.000 1.010 128 W HN 0.455 nan 8.180 nan 0.000 0.578 129 Q N 1.902 121.303 119.800 -0.665 0.000 2.291 129 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 129 Q C 1.537 177.320 176.000 -0.361 0.000 0.976 129 Q CA 1.956 57.384 55.803 -0.624 0.000 0.875 129 Q CB -0.562 27.303 28.738 -1.456 0.000 0.927 129 Q HN 0.451 nan 8.270 nan 0.000 0.450 130 D N -0.363 119.866 120.400 -0.286 0.000 2.371 130 D HA -0.153 4.487 4.640 -0.000 0.000 0.234 130 D C 0.773 176.987 176.300 -0.143 0.000 1.049 130 D CA 0.466 54.334 54.000 -0.219 0.000 0.907 130 D CB -0.075 40.616 40.800 -0.183 0.000 0.891 130 D HN 0.354 nan 8.370 nan 0.000 0.531 131 Q N -0.162 119.598 119.800 -0.067 0.000 2.319 131 Q HA 0.224 4.564 4.340 -0.000 0.000 0.202 131 Q C 0.662 176.687 176.000 0.042 0.000 0.896 131 Q CA -0.284 55.520 55.803 0.001 0.000 0.942 131 Q CB 0.814 29.584 28.738 0.054 0.000 1.083 131 Q HN 0.332 nan 8.270 nan 0.000 0.510 132 L N 1.375 122.628 121.223 0.050 0.000 2.506 132 L HA 0.069 4.409 4.340 -0.000 0.000 0.281 132 L C 0.034 177.062 176.870 0.265 0.000 1.228 132 L CA 0.575 55.504 54.840 0.149 0.000 0.850 132 L CB 0.324 42.508 42.059 0.208 0.000 1.110 132 L HN 0.109 nan 8.230 nan 0.000 0.496 133 I N 2.849 123.541 120.570 0.203 0.000 2.608 133 I HA 0.301 4.470 4.170 -0.000 0.000 0.295 133 I C -1.008 175.146 176.117 0.062 0.000 1.049 133 I CA -0.770 60.645 61.300 0.190 0.000 1.063 133 I CB 2.340 40.410 38.000 0.116 0.000 1.248 133 I HN 0.258 nan 8.210 nan 0.000 0.424 134 L N 5.309 126.519 121.223 -0.022 0.000 2.305 134 L HA 0.428 4.768 4.340 -0.000 0.000 0.284 134 L C -0.663 176.250 176.870 0.072 0.000 1.013 134 L CA -0.309 54.462 54.840 -0.114 0.000 0.819 134 L CB 1.076 42.827 42.059 -0.513 0.000 1.227 134 L HN 0.468 nan 8.230 nan 0.000 0.417 135 N N 2.719 121.500 118.700 0.137 0.000 2.407 135 N HA 0.294 5.034 4.740 -0.000 0.000 0.277 135 N C -0.689 174.895 175.510 0.123 0.000 0.995 135 N CA -0.823 52.298 53.050 0.118 0.000 0.903 135 N CB 1.508 40.035 38.487 0.066 0.000 1.218 135 N HN 0.243 nan 8.380 nan 0.000 0.487 136 K N 2.219 122.647 120.400 0.047 0.000 2.401 136 K HA 0.233 4.553 4.320 -0.000 0.000 0.278 136 K C -0.441 176.071 176.600 -0.147 0.000 1.018 136 K CA 0.025 56.198 56.287 -0.190 0.000 0.981 136 K CB 0.489 32.880 32.500 -0.182 0.000 0.933 136 K HN 0.451 nan 8.250 nan 0.000 0.477 137 V N -0.748 119.043 119.914 -0.206 0.000 3.182 137 V HA 0.475 4.595 4.120 -0.000 0.000 0.308 137 V C -0.292 175.715 176.094 -0.145 0.000 1.240 137 V CA -1.119 61.108 62.300 -0.122 0.000 1.063 137 V CB 1.718 33.501 31.823 -0.066 0.000 1.076 137 V HN 0.610 nan 8.190 nan 0.000 0.446 138 S N 1.243 116.886 115.700 -0.095 0.000 2.546 138 S HA 0.467 4.937 4.470 -0.000 0.000 0.290 138 S C 1.308 175.855 174.600 -0.088 0.000 1.262 138 S CA 0.691 58.839 58.200 -0.087 0.000 1.083 138 S CB 0.101 63.267 63.200 -0.057 0.000 0.859 138 S HN 2.523 nan 8.310 nan 0.000 0.495 139 G N 1.899 110.638 108.800 -0.102 0.000 2.179 139 G HA2 0.011 3.971 3.960 -0.000 0.000 0.260 139 G HA3 0.011 3.971 3.960 -0.000 0.000 0.260 139 G C 0.501 175.347 174.900 -0.090 0.000 0.977 139 G CA 0.057 45.107 45.100 -0.083 0.000 0.641 139 G HN 1.507 nan 8.290 nan 0.000 0.533 140 G N -1.697 107.004 108.800 -0.164 0.000 2.513 140 G HA2 0.548 4.507 3.960 -0.000 0.000 0.182 140 G HA3 0.548 4.507 3.960 -0.000 0.000 0.182 140 G C -1.327 173.382 174.900 -0.318 0.000 1.190 140 G CA -0.058 44.949 45.100 -0.155 0.000 0.987 140 G HN 0.814 nan 8.290 nan 0.000 0.479 141 Y N -0.284 120.027 120.300 0.017 0.000 2.545 141 Y HA 0.777 5.327 4.550 -0.000 0.000 0.348 141 Y C 0.359 176.267 175.900 0.014 0.000 1.002 141 Y CA -0.752 57.350 58.100 0.004 0.000 1.039 141 Y CB 2.379 40.833 38.460 -0.010 0.000 1.271 141 Y HN 0.583 nan 8.280 nan 0.000 0.467 142 R N 2.786 123.393 120.500 0.179 0.000 2.246 142 R HA 0.568 4.908 4.340 -0.000 0.000 0.332 142 R C -1.616 174.746 176.300 0.103 0.000 0.974 142 R CA -0.261 55.905 56.100 0.110 0.000 0.837 142 R CB 0.190 30.531 30.300 0.067 0.000 1.145 142 R HN 0.700 nan 8.270 nan 0.000 0.467 143 I N 3.787 124.412 120.570 0.093 0.000 2.337 143 I HA 0.135 4.305 4.170 -0.000 0.000 0.291 143 I C 0.315 176.469 176.117 0.063 0.000 1.046 143 I CA -0.014 61.322 61.300 0.060 0.000 1.324 143 I CB 1.177 39.224 38.000 0.079 0.000 1.409 143 I HN 0.601 nan 8.210 nan 0.000 0.494 144 E N 6.460 126.694 120.200 0.056 0.000 2.156 144 E HA 0.193 4.543 4.350 -0.000 0.000 0.279 144 E C -0.753 175.883 176.600 0.061 0.000 0.965 144 E CA -0.722 55.711 56.400 0.055 0.000 0.789 144 E CB 1.112 30.842 29.700 0.051 0.000 1.098 144 E HN 0.513 nan 8.360 nan 0.000 0.397 145 N N 6.111 124.839 118.700 0.048 0.000 2.707 145 N HA 0.221 4.961 4.740 -0.000 0.000 0.235 145 N C -2.177 173.347 175.510 0.024 0.000 1.028 145 N CA -2.345 50.734 53.050 0.048 0.000 0.906 145 N CB 1.393 39.908 38.487 0.047 0.000 1.131 145 N HN 0.335 nan 8.380 nan 0.000 0.509 146 P HA 0.053 nan 4.420 nan 0.000 0.255 146 P C -0.050 177.252 177.300 0.002 0.000 1.301 146 P CA 0.153 63.260 63.100 0.012 0.000 0.817 146 P CB -0.165 31.549 31.700 0.024 0.000 1.259 147 T N -3.146 111.417 114.554 0.016 0.000 2.897 147 T HA 0.455 4.805 4.350 -0.000 0.000 0.278 147 T C -2.257 172.341 174.700 -0.169 0.000 0.981 147 T CA -2.076 60.024 62.100 0.000 0.000 0.973 147 T CB 1.439 70.415 68.868 0.180 0.000 1.092 147 T HN -0.276 nan 8.240 nan 0.000 0.543 148 P HA 0.229 nan 4.420 nan 0.000 0.255 148 P C -0.881 175.883 177.300 -0.894 0.000 1.248 148 P CA 0.103 62.806 63.100 -0.662 0.000 0.807 148 P CB -0.270 30.954 31.700 -0.793 0.000 1.150 149 Y N -1.918 118.155 120.300 -0.379 0.000 2.567 149 Y HA 0.444 4.994 4.550 -0.000 0.000 0.333 149 Y C 0.574 176.334 175.900 -0.232 0.000 1.106 149 Y CA -1.438 56.427 58.100 -0.391 0.000 1.157 149 Y CB 0.348 38.331 38.460 -0.795 0.000 1.277 149 Y HN -0.227 nan 8.280 nan 0.000 0.490 150 Y N 0.480 120.743 120.300 -0.061 0.000 2.359 150 Y HA 0.425 4.975 4.550 -0.000 0.000 0.330 150 Y C -0.178 175.735 175.900 0.020 0.000 1.143 150 Y CA -0.373 57.712 58.100 -0.025 0.000 1.318 150 Y CB 0.663 39.110 38.460 -0.022 0.000 1.234 150 Y HN 0.179 nan 8.280 nan 0.000 0.522 151 V N 3.209 123.262 119.914 0.230 0.000 2.483 151 V HA 0.297 4.417 4.120 -0.000 0.000 0.297 151 V C -0.388 175.839 176.094 0.222 0.000 1.027 151 V CA -0.954 61.469 62.300 0.205 0.000 0.855 151 V CB 1.792 33.704 31.823 0.149 0.000 0.995 151 V HN 0.768 nan 8.190 nan 0.000 0.424 152 T N 4.629 119.326 114.554 0.238 0.000 2.753 152 T HA 0.447 4.797 4.350 -0.000 0.000 0.297 152 T C -0.109 174.742 174.700 0.252 0.000 0.981 152 T CA -0.251 62.001 62.100 0.253 0.000 0.956 152 T CB 1.156 70.180 68.868 0.259 0.000 0.936 152 T HN 0.347 nan 8.240 nan 0.000 0.463 153 V N 5.893 125.960 119.914 0.255 0.000 2.407 153 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 153 V C 1.159 177.427 176.094 0.290 0.000 1.037 153 V CA -0.405 62.038 62.300 0.238 0.000 0.900 153 V CB 0.856 32.820 31.823 0.235 0.000 0.983 153 V HN 0.929 nan 8.190 nan 0.000 0.459 154 I N 1.498 122.145 120.570 0.128 0.000 4.154 154 I HA 0.726 4.896 4.170 -0.000 0.000 0.334 154 I C 0.649 176.708 176.117 -0.097 0.000 1.371 154 I CA -0.009 61.392 61.300 0.169 0.000 1.110 154 I CB 0.776 38.846 38.000 0.115 0.000 1.085 154 I HN 0.609 nan 8.210 nan 0.000 0.398 155 G N 1.751 110.188 108.800 -0.606 0.000 2.702 155 G HA2 0.598 4.558 3.960 -0.000 0.000 0.296 155 G HA3 0.598 4.558 3.960 -0.000 0.000 0.296 155 G C -2.306 172.102 174.900 -0.821 0.000 1.463 155 G CA -0.531 44.090 45.100 -0.797 0.000 0.890 155 G HN 0.068 nan 8.290 nan 0.000 0.534 156 L N 1.264 122.061 121.223 -0.711 0.000 2.562 156 L HA 0.868 5.208 4.340 -0.000 0.000 0.266 156 L C 0.069 176.816 176.870 -0.204 0.000 0.949 156 L CA 0.472 55.088 54.840 -0.373 0.000 0.879 156 L CB 1.744 43.633 42.059 -0.282 0.000 1.278 156 L HN 1.305 nan 8.230 nan 0.000 0.404 157 G N 1.625 110.239 108.800 -0.311 0.000 2.682 157 G HA2 0.470 4.430 3.960 -0.000 0.000 0.303 157 G HA3 0.470 4.430 3.960 -0.000 0.000 0.303 157 G C 0.077 174.375 174.900 -1.003 0.000 1.341 157 G CA -0.111 44.601 45.100 -0.647 0.000 0.784 157 G HN 0.755 nan 8.290 nan 0.000 0.497 158 G N -0.755 107.329 108.800 -1.194 0.000 2.683 158 G HA2 0.385 4.345 3.960 -0.000 0.000 0.213 158 G HA3 0.385 4.345 3.960 -0.000 0.000 0.213 158 G C 0.719 175.655 174.900 0.059 0.000 1.142 158 G CA 1.434 46.218 45.100 -0.526 0.000 0.793 158 G HN 1.475 nan 8.290 nan 0.000 0.534 159 S N -1.420 114.246 115.700 -0.057 0.000 2.569 159 S HA 0.420 4.890 4.470 -0.000 0.000 0.280 159 S C 0.526 174.783 174.600 -0.571 0.000 1.111 159 S CA -0.250 57.793 58.200 -0.262 0.000 0.887 159 S CB 2.475 65.566 63.200 -0.182 0.000 1.095 159 S HN 0.116 nan 8.310 nan 0.000 0.476 160 E N 1.260 120.796 120.200 -1.107 0.000 2.114 160 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 160 E C 2.206 178.602 176.600 -0.340 0.000 1.008 160 E CA 2.050 58.016 56.400 -0.724 0.000 0.810 160 E CB -0.515 28.818 29.700 -0.613 0.000 0.739 160 E HN 0.800 nan 8.360 nan 0.000 0.456 161 K N 0.879 121.112 120.400 -0.278 0.000 2.097 161 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 161 K C 1.844 178.365 176.600 -0.132 0.000 1.049 161 K CA 1.790 57.977 56.287 -0.166 0.000 0.933 161 K CB -0.952 31.471 32.500 -0.128 0.000 0.717 161 K HN 0.432 nan 8.250 nan 0.000 0.442 162 Q N -0.750 118.963 119.800 -0.146 0.000 2.119 162 Q HA 0.009 4.349 4.340 -0.000 0.000 0.201 162 Q C 2.371 178.304 176.000 -0.111 0.000 0.972 162 Q CA 1.384 57.123 55.803 -0.108 0.000 0.847 162 Q CB -0.283 28.378 28.738 -0.129 0.000 0.903 162 Q HN 0.570 nan 8.270 nan 0.000 0.433 163 A N 0.844 123.577 122.820 -0.145 0.000 1.902 163 A HA -0.232 4.087 4.320 -0.000 0.000 0.217 163 A C 1.789 179.301 177.584 -0.121 0.000 1.181 163 A CA 1.710 53.663 52.037 -0.142 0.000 0.623 163 A CB -0.504 18.436 19.000 -0.099 0.000 0.818 163 A HN 0.559 nan 8.150 nan 0.000 0.443 164 E N -1.024 119.111 120.200 -0.109 0.000 2.047 164 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 164 E C 2.056 178.626 176.600 -0.050 0.000 0.987 164 E CA 1.376 57.725 56.400 -0.085 0.000 0.799 164 E CB -0.109 29.537 29.700 -0.092 0.000 0.752 164 E HN 0.742 nan 8.360 nan 0.000 0.449 165 E N 1.284 121.459 120.200 -0.042 0.000 2.489 165 E HA 0.209 4.559 4.350 -0.000 0.000 0.204 165 E C 0.757 177.365 176.600 0.013 0.000 1.006 165 E CA 0.356 56.748 56.400 -0.013 0.000 0.936 165 E CB 0.352 30.041 29.700 -0.018 0.000 1.002 165 E HN 0.244 nan 8.360 nan 0.000 0.488 166 G N 0.542 109.349 108.800 0.012 0.000 2.491 166 G HA2 0.304 4.264 3.960 -0.000 0.000 0.242 166 G HA3 0.304 4.264 3.960 -0.000 0.000 0.242 166 G C 0.027 174.993 174.900 0.111 0.000 1.266 166 G CA -0.349 44.783 45.100 0.054 0.000 0.844 166 G HN 0.138 nan 8.290 nan 0.000 0.571 167 E N -0.015 120.259 120.200 0.123 0.000 2.415 167 E HA 0.227 4.577 4.350 -0.000 0.000 0.263 167 E C -1.247 175.502 176.600 0.249 0.000 0.995 167 E CA 0.353 56.837 56.400 0.141 0.000 0.915 167 E CB 0.664 30.424 29.700 0.100 0.000 0.951 167 E HN 0.263 nan 8.360 nan 0.000 0.449 168 F N 2.105 122.082 119.950 0.045 0.000 2.652 168 F HA 0.124 4.651 4.527 -0.000 0.000 0.320 168 F C -0.818 175.014 175.800 0.052 0.000 1.115 168 F CA -0.733 57.300 58.000 0.054 0.000 1.053 168 F CB 1.282 40.314 39.000 0.054 0.000 1.297 168 F HN 0.332 nan 8.300 nan 0.000 0.471 169 E N 4.192 124.039 120.200 -0.588 0.000 2.052 169 E HA 0.208 4.558 4.350 -0.000 0.000 0.283 169 E C -0.280 176.097 176.600 -0.373 0.000 1.071 169 E CA -0.305 55.883 56.400 -0.353 0.000 0.851 169 E CB 0.965 30.487 29.700 -0.296 0.000 1.066 169 E HN 0.679 nan 8.360 nan 0.000 0.396 170 T N 2.841 117.419 114.554 0.039 0.000 2.933 170 T HA 0.071 4.421 4.350 -0.000 0.000 0.306 170 T C -0.552 174.229 174.700 0.136 0.000 1.045 170 T CA -0.191 62.043 62.100 0.224 0.000 1.143 170 T CB 0.588 69.583 68.868 0.211 0.000 1.003 170 T HN 0.278 nan 8.240 nan 0.000 0.540 171 V N 6.522 126.573 119.914 0.229 0.000 2.841 171 V HA 0.669 4.788 4.120 -0.000 0.000 0.310 171 V C -0.711 175.513 176.094 0.217 0.000 1.090 171 V CA -1.137 61.267 62.300 0.173 0.000 0.930 171 V CB 2.184 34.086 31.823 0.130 0.000 1.014 171 V HN 1.071 nan 8.190 nan 0.000 0.425 172 M N 6.304 126.028 119.600 0.206 0.000 2.167 172 M HA 0.601 5.081 4.480 -0.000 0.000 0.333 172 M C -1.918 174.520 176.300 0.230 0.000 1.030 172 M CA -0.709 54.738 55.300 0.246 0.000 0.963 172 M CB 1.266 34.040 32.600 0.290 0.000 1.589 172 M HN 0.582 nan 8.290 nan 0.000 0.431 173 L N 4.152 125.497 121.223 0.204 0.000 2.265 173 L HA 0.413 4.753 4.340 -0.000 0.000 0.288 173 L C 0.301 177.222 176.870 0.085 0.000 1.058 173 L CA 0.260 55.181 54.840 0.135 0.000 0.809 173 L CB 1.306 43.426 42.059 0.102 0.000 1.179 173 L HN 0.679 nan 8.230 nan 0.000 0.429 174 S N 4.033 119.739 115.700 0.010 0.000 2.596 174 S HA 0.279 4.749 4.470 -0.000 0.000 0.260 174 S C -2.238 172.159 174.600 -0.338 0.000 1.336 174 S CA -0.742 57.286 58.200 -0.287 0.000 0.993 174 S CB 0.170 63.268 63.200 -0.169 0.000 0.923 174 S HN 0.422 nan 8.310 nan 0.000 0.567 175 P HA 0.101 nan 4.420 nan 0.000 0.266 175 P C -0.290 176.888 177.300 -0.204 0.000 1.195 175 P CA 0.175 63.065 63.100 -0.351 0.000 0.768 175 P CB 0.227 31.674 31.700 -0.421 0.000 0.838 176 R N -0.803 119.615 120.500 -0.137 0.000 3.416 176 R HA -0.135 4.205 4.340 -0.000 0.000 0.263 176 R C 0.156 176.420 176.300 -0.060 0.000 1.053 176 R CA 1.040 57.089 56.100 -0.085 0.000 0.705 176 R CB -2.740 27.505 30.300 -0.091 0.000 1.124 176 R HN 0.732 nan 8.270 nan 0.000 0.444 177 S N -1.178 114.494 115.700 -0.046 0.000 2.732 177 S HA 0.746 5.216 4.470 -0.000 0.000 0.293 177 S C -0.375 174.231 174.600 0.009 0.000 1.159 177 S CA -0.616 57.572 58.200 -0.020 0.000 0.847 177 S CB 3.188 66.373 63.200 -0.025 0.000 1.169 177 S HN 0.347 nan 8.310 nan 0.000 0.501 178 E N -0.381 119.833 120.200 0.023 0.000 2.433 178 E HA 0.702 5.052 4.350 -0.000 0.000 0.273 178 E C -1.387 175.244 176.600 0.051 0.000 0.950 178 E CA -0.984 55.440 56.400 0.040 0.000 0.796 178 E CB 1.583 31.305 29.700 0.036 0.000 1.330 178 E HN 0.628 nan 8.360 nan 0.000 0.455 179 Q N 0.381 120.220 119.800 0.066 0.000 2.320 179 Q HA 0.361 4.701 4.340 -0.000 0.000 0.272 179 Q C -1.766 174.282 176.000 0.081 0.000 1.023 179 Q CA -0.392 55.455 55.803 0.072 0.000 0.855 179 Q CB 2.607 31.400 28.738 0.091 0.000 1.367 179 Q HN 0.599 nan 8.270 nan 0.000 0.406 180 T N 2.786 117.380 114.554 0.067 0.000 2.829 180 T HA 0.667 5.017 4.350 -0.000 0.000 0.282 180 T C -0.759 173.986 174.700 0.074 0.000 0.990 180 T CA -0.288 61.854 62.100 0.071 0.000 1.028 180 T CB 0.897 69.791 68.868 0.044 0.000 0.951 180 T HN 0.602 nan 8.240 nan 0.000 0.460 181 V N 1.104 121.084 119.914 0.110 0.000 2.789 181 V HA 0.687 4.807 4.120 -0.000 0.000 0.311 181 V C -0.374 175.788 176.094 0.113 0.000 1.073 181 V CA -1.375 60.988 62.300 0.105 0.000 0.921 181 V CB 1.811 33.746 31.823 0.186 0.000 1.009 181 V HN 0.791 nan 8.190 nan 0.000 0.426 182 K N 2.390 122.831 120.400 0.068 0.000 2.298 182 K HA 0.678 4.998 4.320 -0.000 0.000 0.280 182 K C -0.228 176.447 176.600 0.124 0.000 1.032 182 K CA 0.347 56.670 56.287 0.061 0.000 0.958 182 K CB 0.880 33.396 32.500 0.026 0.000 0.978 182 K HN 1.211 nan 8.250 nan 0.000 0.472 183 S N 2.115 117.882 115.700 0.111 0.000 2.597 183 S HA 0.556 5.026 4.470 -0.000 0.000 0.274 183 S C -1.544 173.062 174.600 0.009 0.000 1.132 183 S CA -0.513 57.788 58.200 0.168 0.000 0.835 183 S CB 0.914 64.343 63.200 0.381 0.000 1.092 183 S HN 0.799 nan 8.310 nan 0.000 0.457 184 A N 2.498 125.257 122.820 -0.103 0.000 2.296 184 A HA 0.554 4.874 4.320 -0.000 0.000 0.264 184 A C 0.252 177.500 177.584 -0.559 0.000 1.097 184 A CA -0.491 51.349 52.037 -0.328 0.000 0.811 184 A CB 0.077 18.860 19.000 -0.363 0.000 1.072 184 A HN 0.802 nan 8.150 nan 0.000 0.495 185 N N 0.002 118.434 118.700 -0.446 0.000 2.472 185 N HA 0.277 5.017 4.740 -0.000 0.000 0.277 185 N C -1.743 173.561 175.510 -0.342 0.000 1.081 185 N CA 0.321 53.188 53.050 -0.305 0.000 0.973 185 N CB 0.270 38.644 38.487 -0.187 0.000 1.105 185 N HN 0.476 nan 8.380 nan 0.000 0.470 186 Y N 2.376 122.811 120.300 0.226 0.000 2.393 186 Y HA 0.223 4.772 4.550 -0.000 0.000 0.341 186 Y C 1.511 177.476 175.900 0.108 0.000 0.988 186 Y CA -0.988 57.197 58.100 0.143 0.000 1.078 186 Y CB 1.354 39.882 38.460 0.114 0.000 1.203 186 Y HN 0.533 nan 8.280 nan 0.000 0.453 187 N N 1.048 119.894 118.700 0.243 0.000 2.043 187 N HA -0.124 4.616 4.740 -0.000 0.000 0.193 187 N C -0.121 175.460 175.510 0.118 0.000 1.037 187 N CA 1.416 54.554 53.050 0.146 0.000 0.851 187 N CB 0.107 38.667 38.487 0.122 0.000 1.027 187 N HN 0.611 nan 8.380 nan 0.000 0.422 188 T N 3.182 117.800 114.554 0.108 0.000 2.977 188 T HA 0.414 4.764 4.350 -0.000 0.000 0.346 188 T C -2.672 171.948 174.700 -0.132 0.000 1.140 188 T CA -1.139 60.943 62.100 -0.030 0.000 1.040 188 T CB 2.180 71.011 68.868 -0.060 0.000 1.046 188 T HN 0.069 nan 8.240 nan 0.000 0.494 189 P HA 0.330 nan 4.420 nan 0.000 0.275 189 P C -1.142 175.974 177.300 -0.306 0.000 1.227 189 P CA -0.297 62.674 63.100 -0.214 0.000 0.781 189 P CB 0.441 31.919 31.700 -0.370 0.000 0.906 190 Y N 1.723 121.968 120.300 -0.092 0.000 2.391 190 Y HA 0.573 5.123 4.550 -0.000 0.000 0.341 190 Y C -0.027 175.834 175.900 -0.066 0.000 0.965 190 Y CA -0.800 57.291 58.100 -0.015 0.000 1.067 190 Y CB 1.861 40.265 38.460 -0.093 0.000 1.199 190 Y HN 0.192 nan 8.280 nan 0.000 0.450 191 L N 2.376 123.722 121.223 0.205 0.000 2.381 191 L HA 0.768 5.107 4.340 -0.000 0.000 0.268 191 L C -0.892 176.037 176.870 0.098 0.000 0.997 191 L CA -0.382 54.507 54.840 0.082 0.000 0.818 191 L CB 1.949 44.101 42.059 0.154 0.000 1.310 191 L HN 0.582 nan 8.230 nan 0.000 0.416 192 S N 2.565 118.252 115.700 -0.022 0.000 2.482 192 S HA 0.708 5.178 4.470 -0.000 0.000 0.303 192 S C -1.199 173.410 174.600 0.014 0.000 1.091 192 S CA -0.402 57.768 58.200 -0.050 0.000 1.057 192 S CB 0.932 64.057 63.200 -0.126 0.000 1.031 192 S HN 0.557 nan 8.310 nan 0.000 0.485 193 Y N 1.826 122.100 120.300 -0.042 0.000 2.634 193 Y HA 0.788 5.338 4.550 -0.000 0.000 0.340 193 Y C -1.046 174.841 175.900 -0.022 0.000 1.058 193 Y CA -1.464 56.624 58.100 -0.019 0.000 1.081 193 Y CB 0.764 39.206 38.460 -0.029 0.000 1.295 193 Y HN 0.427 nan 8.280 nan 0.000 0.487 194 I N 3.331 123.965 120.570 0.107 0.000 2.354 194 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 194 I C -0.698 175.495 176.117 0.128 0.000 0.989 194 I CA -0.788 60.531 61.300 0.031 0.000 1.188 194 I CB 1.308 39.364 38.000 0.094 0.000 1.342 194 I HN 0.784 nan 8.210 nan 0.000 0.457 195 N N 3.839 122.545 118.700 0.009 0.000 2.418 195 N HA 0.128 4.868 4.740 -0.000 0.000 0.283 195 N C 0.324 175.778 175.510 -0.094 0.000 1.267 195 N CA -0.495 52.541 53.050 -0.024 0.000 0.975 195 N CB 0.371 38.804 38.487 -0.090 0.000 1.167 195 N HN 0.354 nan 8.380 nan 0.000 0.581 196 D N -1.432 118.795 120.400 -0.288 0.000 2.265 196 D HA -0.146 4.493 4.640 -0.000 0.000 0.208 196 D C 0.700 176.790 176.300 -0.349 0.000 0.977 196 D CA 1.432 55.234 54.000 -0.330 0.000 0.871 196 D CB -0.324 40.173 40.800 -0.505 0.000 0.925 196 D HN 0.600 nan 8.370 nan 0.000 0.485 197 Y N -0.890 119.443 120.300 0.055 0.000 2.457 197 Y HA 0.306 4.856 4.550 -0.000 0.000 0.263 197 Y C 1.873 177.788 175.900 0.025 0.000 1.164 197 Y CA -0.059 58.060 58.100 0.031 0.000 1.274 197 Y CB 0.637 39.098 38.460 0.002 0.000 1.097 197 Y HN -0.003 nan 8.280 nan 0.000 0.523 198 G N 0.257 109.119 108.800 0.104 0.000 2.157 198 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.248 198 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.248 198 G C 0.619 175.546 174.900 0.045 0.000 0.979 198 G CA -0.186 44.961 45.100 0.079 0.000 0.650 198 G HN 0.678 nan 8.290 nan 0.000 0.529 199 G N -0.649 108.177 108.800 0.043 0.000 2.539 199 G HA2 0.546 4.506 3.960 -0.000 0.000 0.258 199 G HA3 0.546 4.506 3.960 -0.000 0.000 0.258 199 G C 0.179 175.006 174.900 -0.122 0.000 1.202 199 G CA -0.640 44.449 45.100 -0.018 0.000 0.851 199 G HN 0.472 nan 8.290 nan 0.000 0.556 200 R N 1.719 122.119 120.500 -0.167 0.000 2.868 200 R HA 0.253 4.593 4.340 -0.000 0.000 0.289 200 R C -2.443 173.650 176.300 -0.346 0.000 1.443 200 R CA -1.097 54.849 56.100 -0.257 0.000 1.651 200 R CB 1.193 31.404 30.300 -0.148 0.000 1.242 200 R HN 0.356 nan 8.270 nan 0.000 0.621 201 P HA 0.068 nan 4.420 nan 0.000 0.271 201 P C -0.579 176.490 177.300 -0.384 0.000 1.244 201 P CA -0.364 62.468 63.100 -0.447 0.000 0.793 201 P CB 0.789 32.198 31.700 -0.484 0.000 0.984 202 V N 1.411 121.233 119.914 -0.153 0.000 2.577 202 V HA 0.274 4.394 4.120 -0.000 0.000 0.303 202 V C -0.345 175.795 176.094 0.078 0.000 1.042 202 V CA -0.589 61.695 62.300 -0.026 0.000 0.872 202 V CB 1.657 33.461 31.823 -0.030 0.000 0.998 202 V HN 0.295 nan 8.190 nan 0.000 0.423 203 L N 3.065 124.376 121.223 0.147 0.000 2.334 203 L HA 0.646 4.985 4.340 -0.000 0.000 0.275 203 L C 0.370 177.275 176.870 0.059 0.000 1.036 203 L CA 0.361 55.231 54.840 0.050 0.000 0.807 203 L CB 1.850 43.890 42.059 -0.032 0.000 1.231 203 L HN 0.690 nan 8.230 nan 0.000 0.438 204 S N 1.843 117.462 115.700 -0.135 0.000 2.498 204 S HA 0.703 5.173 4.470 -0.000 0.000 0.317 204 S C -0.795 173.577 174.600 -0.379 0.000 1.090 204 S CA -0.416 57.622 58.200 -0.269 0.000 1.089 204 S CB 0.126 63.253 63.200 -0.121 0.000 0.997 204 S HN 0.236 nan 8.310 nan 0.000 0.470 205 F N 3.678 123.414 119.950 -0.356 0.000 2.440 205 F HA 0.624 5.150 4.527 -0.000 0.000 0.328 205 F C 0.319 176.006 175.800 -0.188 0.000 1.070 205 F CA -1.074 56.794 58.000 -0.220 0.000 1.011 205 F CB 1.080 39.962 39.000 -0.196 0.000 1.226 205 F HN 0.315 nan 8.300 nan 0.000 0.491 206 I N 2.265 122.887 120.570 0.086 0.000 2.439 206 I HA 0.209 4.379 4.170 -0.000 0.000 0.283 206 I C -0.893 175.273 176.117 0.083 0.000 1.023 206 I CA -0.629 60.696 61.300 0.042 0.000 1.100 206 I CB 1.007 39.009 38.000 0.003 0.000 1.238 206 I HN 0.481 nan 8.210 nan 0.000 0.445 207 c N 5.495 124.141 118.600 0.077 0.000 2.388 207 c HA 0.387 4.957 4.570 -0.000 0.000 0.362 207 c C 0.864 174.991 174.090 0.061 0.000 1.266 207 c CA -0.624 55.755 56.329 0.083 0.000 2.028 207 c CB 0.391 42.960 42.510 0.097 0.000 2.440 207 c HN 0.712 nan 8.230 nan 0.000 0.547 208 N N 1.253 119.987 118.700 0.057 0.000 2.617 208 N HA 0.451 5.190 4.740 -0.000 0.000 0.263 208 N C 0.324 175.857 175.510 0.039 0.000 1.074 208 N CA 0.987 54.062 53.050 0.041 0.000 0.841 208 N CB 1.270 39.778 38.487 0.035 0.000 1.221 208 N HN 1.089 nan 8.380 nan 0.000 0.529 209 G N 2.473 111.293 108.800 0.034 0.000 2.554 209 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 209 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 209 G C 0.393 175.312 174.900 0.031 0.000 1.172 209 G CA 0.422 45.538 45.100 0.026 0.000 0.950 209 G HN 0.815 nan 8.290 nan 0.000 0.557 210 S N -0.178 115.539 115.700 0.029 0.000 2.539 210 S HA 0.508 4.978 4.470 -0.000 0.000 0.221 210 S C 0.743 175.377 174.600 0.056 0.000 0.987 210 S CA 0.660 58.877 58.200 0.029 0.000 0.929 210 S CB 0.570 63.772 63.200 0.005 0.000 0.832 210 S HN 0.702 nan 8.310 nan 0.000 0.492 211 R N 0.437 120.974 120.500 0.062 0.000 2.514 211 R HA 0.661 5.001 4.340 -0.000 0.000 0.301 211 R C -1.477 174.878 176.300 0.092 0.000 0.962 211 R CA -0.482 55.663 56.100 0.074 0.000 0.882 211 R CB 1.297 31.632 30.300 0.059 0.000 1.143 211 R HN 0.338 nan 8.270 nan 0.000 0.452 212 c N 1.966 120.631 118.600 0.109 0.000 2.563 212 c HA 0.670 5.240 4.570 -0.000 0.000 0.314 212 c C -0.099 174.170 174.090 0.297 0.000 1.199 212 c CA -0.809 55.615 56.329 0.159 0.000 1.564 212 c CB 1.367 43.922 42.510 0.075 0.000 2.173 212 c HN 0.903 nan 8.230 nan 0.000 0.485 213 S N 0.891 116.780 115.700 0.315 0.000 2.632 213 S HA 0.791 5.261 4.470 -0.000 0.000 0.289 213 S C -0.880 173.682 174.600 -0.062 0.000 1.115 213 S CA -0.604 57.727 58.200 0.218 0.000 0.889 213 S CB 0.841 64.084 63.200 0.071 0.000 1.116 213 S HN 0.585 nan 8.310 nan 0.000 0.486 214 V N 2.708 122.357 119.914 -0.442 0.000 2.655 214 V HA 0.199 4.319 4.120 -0.000 0.000 0.300 214 V C 0.679 176.591 176.094 -0.303 0.000 1.044 214 V CA -0.385 61.509 62.300 -0.676 0.000 1.095 214 V CB 0.121 31.568 31.823 -0.626 0.000 0.952 214 V HN 0.986 nan 8.190 nan 0.000 0.485 215 K N 3.706 123.952 120.400 -0.257 0.000 2.368 215 K HA 0.437 4.757 4.320 -0.000 0.000 0.282 215 K C 0.977 177.509 176.600 -0.113 0.000 1.035 215 K CA 0.034 56.238 56.287 -0.139 0.000 0.973 215 K CB 0.697 33.133 32.500 -0.107 0.000 0.957 215 K HN 0.542 nan 8.250 nan 0.000 0.474 216 K N 2.081 122.435 120.400 -0.077 0.000 2.026 216 K HA -0.038 4.282 4.320 -0.000 0.000 0.208 216 K C 1.125 177.695 176.600 -0.049 0.000 1.048 216 K CA 2.292 58.543 56.287 -0.060 0.000 0.929 216 K CB -0.987 31.488 32.500 -0.042 0.000 0.713 216 K HN 0.996 nan 8.250 nan 0.000 0.439 217 E N 0.000 120.176 120.200 -0.041 0.000 2.725 217 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 217 E CA 0.000 nan 56.400 nan 0.000 0.976 217 E CB 0.000 nan 29.700 nan 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440