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 2w07_1_A 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 RcSVKK 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 0.000 177.376 177.584 -0.346 0.000 1.274 1 A CA 0.000 51.776 52.037 -0.435 0.000 0.836 1 A CB 0.000 18.896 19.000 -0.173 0.000 0.831 2 V N 2.452 122.193 119.914 -0.287 0.000 2.461 2 V HA 0.614 4.734 4.120 0.001 0.000 0.275 2 V C 0.740 176.791 176.094 -0.072 0.000 1.047 2 V CA 0.451 62.663 62.300 -0.146 0.000 0.955 2 V CB 1.022 32.803 31.823 -0.070 0.000 0.988 2 V HN 1.296 nan 8.190 nan 0.000 0.471 3 S N 5.589 121.262 115.700 -0.045 0.000 2.566 3 S HA 0.811 5.281 4.470 0.001 0.000 0.298 3 S C -0.792 173.815 174.600 0.012 0.000 1.083 3 S CA -0.913 57.277 58.200 -0.016 0.000 0.978 3 S CB 1.633 64.820 63.200 -0.023 0.000 1.073 3 S HN 0.435 nan 8.310 nan 0.000 0.491 4 L N 1.359 122.600 121.223 0.030 0.000 2.431 4 L HA 0.417 4.758 4.340 0.001 0.000 0.260 4 L C 0.901 177.785 176.870 0.022 0.000 1.098 4 L CA -0.821 54.045 54.840 0.044 0.000 0.800 4 L CB 0.688 42.796 42.059 0.082 0.000 1.210 4 L HN 0.914 nan 8.230 nan 0.000 0.465 5 D N -0.511 119.895 120.400 0.011 0.000 2.349 5 D HA -0.008 4.632 4.640 0.001 0.000 0.215 5 D C 0.343 176.654 176.300 0.019 0.000 1.016 5 D CA 0.120 54.125 54.000 0.008 0.000 0.870 5 D CB 0.261 41.060 40.800 -0.002 0.000 0.917 5 D HN 0.522 nan 8.370 nan 0.000 0.524 6 R N -1.585 118.928 120.500 0.023 0.000 2.752 6 R HA 0.441 4.781 4.340 0.001 0.000 0.271 6 R C -0.027 176.302 176.300 0.048 0.000 1.026 6 R CA -0.509 55.614 56.100 0.038 0.000 0.901 6 R CB 0.123 30.444 30.300 0.035 0.000 1.243 6 R HN -0.114 nan 8.270 nan 0.000 0.463 7 T N -2.049 112.542 114.554 0.061 0.000 3.086 7 T HA 0.238 4.589 4.350 0.001 0.000 0.250 7 T C 0.206 174.950 174.700 0.073 0.000 1.074 7 T CA -0.249 61.892 62.100 0.068 0.000 0.988 7 T CB -0.264 68.649 68.868 0.074 0.000 0.988 7 T HN 0.696 nan 8.240 nan 0.000 0.530 8 R N -0.305 120.237 120.500 0.069 0.000 2.634 8 R HA 0.772 5.112 4.340 0.001 0.000 0.263 8 R C -1.906 174.422 176.300 0.047 0.000 1.060 8 R CA -1.193 54.940 56.100 0.056 0.000 0.898 8 R CB 1.238 31.651 30.300 0.187 0.000 1.253 8 R HN 0.078 nan 8.270 nan 0.000 0.461 9 A N 1.669 124.495 122.820 0.009 0.000 2.355 9 A HA 0.680 5.001 4.320 0.001 0.000 0.317 9 A C -0.939 176.717 177.584 0.120 0.000 1.094 9 A CA -0.855 51.195 52.037 0.022 0.000 0.764 9 A CB 2.021 20.993 19.000 -0.046 0.000 1.230 9 A HN 0.368 nan 8.150 nan 0.000 0.448 10 V N 2.590 122.576 119.914 0.119 0.000 2.350 10 V HA 0.292 4.413 4.120 0.001 0.000 0.285 10 V C -0.807 175.358 176.094 0.120 0.000 1.014 10 V CA -0.176 62.232 62.300 0.180 0.000 0.831 10 V CB 0.795 32.680 31.823 0.103 0.000 1.000 10 V HN 0.778 nan 8.190 nan 0.000 0.433 11 F N 4.307 124.295 119.950 0.064 0.000 2.413 11 F HA 0.343 4.870 4.527 0.000 0.000 0.359 11 F C 0.713 176.488 175.800 -0.041 0.000 1.122 11 F CA -0.475 57.548 58.000 0.039 0.000 1.160 11 F CB 0.658 39.732 39.000 0.124 0.000 1.146 11 F HN 0.561 nan 8.300 nan 0.000 0.514 12 D N 4.769 125.113 120.400 -0.093 0.000 2.342 12 D HA 0.069 4.710 4.640 0.001 0.000 0.260 12 D C 1.384 177.732 176.300 0.080 0.000 1.278 12 D CA 0.291 54.258 54.000 -0.055 0.000 0.910 12 D CB 1.416 42.148 40.800 -0.113 0.000 1.079 12 D HN 0.772 nan 8.370 nan 0.000 0.496 13 G N 2.650 111.453 108.800 0.003 0.000 2.501 13 G HA2 -0.262 3.699 3.960 0.001 0.000 0.220 13 G HA3 -0.262 3.699 3.960 0.001 0.000 0.220 13 G C 1.423 176.417 174.900 0.157 0.000 1.114 13 G CA 0.991 46.143 45.100 0.086 0.000 0.757 13 G HN 0.560 nan 8.290 nan 0.000 0.559 14 S N -0.750 114.993 115.700 0.072 0.000 2.481 14 S HA 0.132 4.602 4.470 0.001 0.000 0.231 14 S C 0.718 175.363 174.600 0.076 0.000 0.996 14 S CA 0.270 58.507 58.200 0.062 0.000 0.942 14 S CB 0.222 63.435 63.200 0.022 0.000 0.768 14 S HN 0.535 nan 8.310 nan 0.000 0.520 15 E N 0.187 120.442 120.200 0.090 0.000 2.249 15 E HA 0.420 4.770 4.350 0.001 0.000 0.263 15 E C -0.156 176.579 176.600 0.225 0.000 0.950 15 E CA -0.705 55.739 56.400 0.072 0.000 0.827 15 E CB 1.298 30.960 29.700 -0.063 0.000 1.220 15 E HN 0.096 nan 8.360 nan 0.000 0.411 16 K N 0.006 120.517 120.400 0.185 0.000 2.367 16 K HA 0.106 4.426 4.320 0.001 0.000 0.194 16 K C 0.136 176.969 176.600 0.387 0.000 1.027 16 K CA 0.129 56.581 56.287 0.276 0.000 1.075 16 K CB 0.561 33.148 32.500 0.146 0.000 0.845 16 K HN 0.427 nan 8.250 nan 0.000 0.529 17 S N 0.121 115.949 115.700 0.213 0.000 2.636 17 S HA 0.675 5.145 4.470 0.001 0.000 0.268 17 S C -1.033 173.441 174.600 -0.210 0.000 1.159 17 S CA -1.145 57.137 58.200 0.137 0.000 0.815 17 S CB 1.585 64.845 63.200 0.101 0.000 1.130 17 S HN 0.165 nan 8.310 nan 0.000 0.471 18 M N -0.352 119.150 119.600 -0.163 0.000 2.790 18 M HA 0.707 5.187 4.480 0.001 0.000 0.272 18 M C -1.497 174.737 176.300 -0.110 0.000 1.168 18 M CA -0.664 54.503 55.300 -0.222 0.000 0.829 18 M CB 1.566 33.913 32.600 -0.423 0.000 1.675 18 M HN 0.931 nan 8.290 nan 0.000 0.505 19 T N -0.003 114.486 114.554 -0.110 0.000 2.907 19 T HA 0.832 5.182 4.350 0.001 0.000 0.292 19 T C -1.291 173.339 174.700 -0.118 0.000 1.043 19 T CA -0.782 61.264 62.100 -0.091 0.000 1.003 19 T CB 1.985 70.820 68.868 -0.055 0.000 1.084 19 T HN 0.597 nan 8.240 nan 0.000 0.483 20 L N 2.030 123.168 121.223 -0.142 0.000 2.362 20 L HA 0.524 4.865 4.340 0.001 0.000 0.275 20 L C -0.724 176.094 176.870 -0.086 0.000 0.998 20 L CA -0.385 54.361 54.840 -0.157 0.000 0.820 20 L CB 1.853 43.721 42.059 -0.319 0.000 1.270 20 L HN 0.713 nan 8.230 nan 0.000 0.415 21 D N 3.646 124.015 120.400 -0.052 0.000 2.304 21 D HA 0.533 5.173 4.640 0.001 0.000 0.250 21 D C -0.088 176.209 176.300 -0.005 0.000 1.107 21 D CA 0.182 54.170 54.000 -0.021 0.000 0.885 21 D CB 1.197 41.988 40.800 -0.014 0.000 1.192 21 D HN 0.439 nan 8.370 nan 0.000 0.436 22 I N -1.810 118.766 120.570 0.011 0.000 3.002 22 I HA 0.772 4.942 4.170 0.001 0.000 0.310 22 I C -0.639 175.485 176.117 0.013 0.000 1.087 22 I CA -0.920 60.394 61.300 0.023 0.000 1.017 22 I CB 2.388 40.419 38.000 0.051 0.000 1.226 22 I HN 0.311 nan 8.210 nan 0.000 0.443 23 S N 1.613 117.314 115.700 0.003 0.000 2.535 23 S HA 0.385 4.855 4.470 0.001 0.000 0.272 23 S C -1.385 173.196 174.600 -0.031 0.000 1.149 23 S CA -0.880 57.316 58.200 -0.007 0.000 0.888 23 S CB 1.501 64.695 63.200 -0.010 0.000 1.110 23 S HN 0.831 nan 8.310 nan 0.000 0.463 24 N N 1.536 120.217 118.700 -0.032 0.000 2.469 24 N HA 0.261 5.002 4.740 0.001 0.000 0.239 24 N C -0.100 175.362 175.510 -0.079 0.000 1.053 24 N CA -0.365 52.638 53.050 -0.078 0.000 0.937 24 N CB 0.595 39.066 38.487 -0.028 0.000 1.163 24 N HN 0.615 nan 8.380 nan 0.000 0.509 25 D N 0.786 121.118 120.400 -0.112 0.000 2.363 25 D HA -0.086 4.555 4.640 0.001 0.000 0.226 25 D C 0.111 176.365 176.300 -0.075 0.000 1.020 25 D CA 0.385 54.338 54.000 -0.079 0.000 0.892 25 D CB -0.009 40.748 40.800 -0.072 0.000 0.900 25 D HN 0.520 nan 8.370 nan 0.000 0.531 26 N N 1.097 119.729 118.700 -0.113 0.000 2.513 26 N HA 0.018 4.758 4.740 0.001 0.000 0.268 26 N C 0.780 176.299 175.510 0.015 0.000 1.180 26 N CA 0.280 53.305 53.050 -0.042 0.000 0.948 26 N CB 1.065 39.544 38.487 -0.013 0.000 1.083 26 N HN -0.014 nan 8.380 nan 0.000 0.455 27 K N 2.486 122.903 120.400 0.028 0.000 2.374 27 K HA 0.086 4.406 4.320 0.001 0.000 0.196 27 K C 1.168 177.795 176.600 0.045 0.000 1.023 27 K CA 0.537 56.842 56.287 0.030 0.000 1.103 27 K CB 0.129 32.641 32.500 0.019 0.000 0.848 27 K HN 0.609 nan 8.250 nan 0.000 0.528 28 Q N -0.946 118.894 119.800 0.067 0.000 2.580 28 Q HA 0.366 4.706 4.340 0.001 0.000 0.239 28 Q C 0.139 176.189 176.000 0.082 0.000 0.873 28 Q CA 0.420 56.263 55.803 0.066 0.000 0.951 28 Q CB 0.493 29.268 28.738 0.062 0.000 1.172 28 Q HN 0.506 nan 8.270 nan 0.000 0.616 29 L N 2.989 124.295 121.223 0.139 0.000 2.334 29 L HA 0.497 4.837 4.340 0.001 0.000 0.273 29 L C -2.365 174.641 176.870 0.227 0.000 1.013 29 L CA -2.098 52.822 54.840 0.133 0.000 0.816 29 L CB 1.768 43.869 42.059 0.070 0.000 1.278 29 L HN -0.086 nan 8.230 nan 0.000 0.431 30 P HA 0.241 nan 4.420 nan 0.000 0.284 30 P C -1.668 175.733 177.300 0.168 0.000 1.253 30 P CA -0.187 63.008 63.100 0.159 0.000 0.800 30 P CB 0.935 32.677 31.700 0.070 0.000 0.961 31 Y N 0.804 121.117 120.300 0.021 0.000 2.570 31 Y HA 0.439 4.989 4.550 0.000 0.000 0.345 31 Y C 0.205 176.122 175.900 0.028 0.000 1.014 31 Y CA -1.054 57.061 58.100 0.024 0.000 1.063 31 Y CB 1.571 40.046 38.460 0.025 0.000 1.272 31 Y HN 0.149 nan 8.280 nan 0.000 0.477 32 L N 2.053 123.379 121.223 0.171 0.000 2.307 32 L HA 0.758 5.098 4.340 0.001 0.000 0.282 32 L C -0.371 176.589 176.870 0.150 0.000 1.051 32 L CA -0.577 54.335 54.840 0.120 0.000 0.804 32 L CB 1.321 43.422 42.059 0.070 0.000 1.197 32 L HN 0.727 nan 8.230 nan 0.000 0.431 33 A N 4.063 126.958 122.820 0.125 0.000 2.310 33 A HA 0.612 4.932 4.320 0.001 0.000 0.304 33 A C -0.522 177.133 177.584 0.118 0.000 1.231 33 A CA -0.549 51.559 52.037 0.118 0.000 0.799 33 A CB 0.413 19.474 19.000 0.102 0.000 1.162 33 A HN 0.686 nan 8.150 nan 0.000 0.486 34 Q N 0.856 120.740 119.800 0.139 0.000 2.261 34 Q HA 0.611 4.952 4.340 0.001 0.000 0.252 34 Q C -0.184 175.915 176.000 0.165 0.000 0.915 34 Q CA -0.192 55.728 55.803 0.196 0.000 0.915 34 Q CB 1.822 30.734 28.738 0.289 0.000 1.204 34 Q HN 0.866 nan 8.270 nan 0.000 0.421 35 A N 3.199 126.127 122.820 0.181 0.000 2.393 35 A HA 0.790 5.110 4.320 0.001 0.000 0.306 35 A C -1.770 175.918 177.584 0.174 0.000 1.050 35 A CA -0.537 51.500 52.037 -0.000 0.000 0.724 35 A CB 0.709 19.785 19.000 0.126 0.000 1.248 35 A HN 0.792 nan 8.150 nan 0.000 0.424 36 W N 1.666 122.825 121.300 -0.235 0.000 3.005 36 W HA 0.758 5.419 4.660 0.000 0.000 0.343 36 W C -2.009 174.447 176.519 -0.105 0.000 1.243 36 W CA -0.947 56.333 57.345 -0.107 0.000 1.186 36 W CB 0.611 30.026 29.460 -0.075 0.000 1.453 36 W HN 0.444 nan 8.180 nan 0.000 0.575 37 I N 1.933 122.672 120.570 0.282 0.000 2.525 37 I HA 0.477 4.648 4.170 0.001 0.000 0.301 37 I C -0.272 176.052 176.117 0.345 0.000 0.992 37 I CA -1.189 60.239 61.300 0.213 0.000 1.162 37 I CB 1.419 39.513 38.000 0.156 0.000 1.332 37 I HN 0.655 nan 8.210 nan 0.000 0.458 38 E N 2.536 122.926 120.200 0.317 0.000 2.317 38 E HA 0.287 4.637 4.350 0.001 0.000 0.270 38 E C -0.837 175.981 176.600 0.364 0.000 0.885 38 E CA -0.811 55.787 56.400 0.329 0.000 0.760 38 E CB 2.247 32.125 29.700 0.296 0.000 1.227 38 E HN 0.639 nan 8.360 nan 0.000 0.434 39 N N 0.158 119.017 118.700 0.265 0.000 2.374 39 N HA -0.066 4.675 4.740 0.001 0.000 0.284 39 N C 0.737 176.304 175.510 0.094 0.000 1.280 39 N CA -0.159 52.969 53.050 0.131 0.000 0.963 39 N CB 0.129 38.651 38.487 0.058 0.000 1.141 39 N HN 0.634 nan 8.380 nan 0.000 0.565 40 E N -1.818 118.328 120.200 -0.091 0.000 2.401 40 E HA -0.177 4.173 4.350 0.001 0.000 0.199 40 E C 0.024 176.715 176.600 0.151 0.000 1.023 40 E CA 0.986 57.384 56.400 -0.002 0.000 0.859 40 E CB -0.445 29.195 29.700 -0.100 0.000 0.780 40 E HN 0.449 nan 8.360 nan 0.000 0.523 41 N N 0.723 119.484 118.700 0.101 0.000 2.230 41 N HA 0.019 4.760 4.740 0.001 0.000 0.202 41 N C -0.440 175.097 175.510 0.044 0.000 1.119 41 N CA 0.219 53.312 53.050 0.071 0.000 0.851 41 N CB 0.640 39.151 38.487 0.040 0.000 0.990 41 N HN 0.226 nan 8.380 nan 0.000 0.497 42 Q N -0.043 119.802 119.800 0.074 0.000 2.502 42 Q HA -0.168 4.172 4.340 0.001 0.000 0.273 42 Q C -1.084 174.946 176.000 0.050 0.000 1.127 42 Q CA 0.825 56.618 55.803 -0.017 0.000 0.952 42 Q CB -1.720 26.898 28.738 -0.199 0.000 1.333 42 Q HN 0.503 nan 8.270 nan 0.000 0.494 43 E N 1.150 121.402 120.200 0.087 0.000 2.175 43 E HA 0.331 4.682 4.350 0.001 0.000 0.278 43 E C -0.275 176.397 176.600 0.121 0.000 0.969 43 E CA -0.687 55.758 56.400 0.077 0.000 0.796 43 E CB 1.436 31.167 29.700 0.051 0.000 1.104 43 E HN 0.057 nan 8.360 nan 0.000 0.395 44 K N 4.263 124.724 120.400 0.101 0.000 2.412 44 K HA 0.128 4.448 4.320 0.001 0.000 0.281 44 K C -0.429 176.223 176.600 0.087 0.000 1.027 44 K CA -0.002 56.355 56.287 0.118 0.000 0.989 44 K CB 0.232 32.694 32.500 -0.063 0.000 0.935 44 K HN 0.513 nan 8.250 nan 0.000 0.475 45 I N 3.657 124.308 120.570 0.135 0.000 2.465 45 I HA 0.306 4.476 4.170 0.001 0.000 0.291 45 I C 0.470 176.639 176.117 0.086 0.000 1.014 45 I CA -0.827 60.532 61.300 0.100 0.000 1.093 45 I CB 1.646 39.725 38.000 0.132 0.000 1.267 45 I HN 0.684 nan 8.210 nan 0.000 0.431 46 I N -0.153 120.444 120.570 0.045 0.000 4.154 46 I HA 0.262 4.432 4.170 0.001 0.000 0.334 46 I C 0.747 176.878 176.117 0.023 0.000 1.371 46 I CA 0.162 61.484 61.300 0.036 0.000 1.110 46 I CB 0.901 38.906 38.000 0.009 0.000 1.085 46 I HN 0.613 nan 8.210 nan 0.000 0.398 47 T N 1.197 115.762 114.554 0.019 0.000 3.054 47 T HA 0.555 4.905 4.350 0.001 0.000 0.255 47 T C 0.630 175.325 174.700 -0.008 0.000 1.035 47 T CA 0.786 62.889 62.100 0.006 0.000 0.941 47 T CB 0.192 69.063 68.868 0.006 0.000 1.026 47 T HN 0.780 nan 8.240 nan 0.000 0.533 48 G N 2.066 110.858 108.800 -0.014 0.000 2.373 48 G HA2 -0.042 3.918 3.960 0.001 0.000 0.634 48 G HA3 -0.042 3.918 3.960 0.001 0.000 0.634 48 G C -2.365 172.512 174.900 -0.039 0.000 1.267 48 G CA -0.343 44.720 45.100 -0.061 0.000 1.008 48 G HN -0.080 nan 8.290 nan 0.000 0.497 49 P HA 0.217 nan 4.420 nan 0.000 0.242 49 P C 0.242 177.319 177.300 -0.372 0.000 1.197 49 P CA 0.685 63.660 63.100 -0.209 0.000 0.765 49 P CB 0.304 31.882 31.700 -0.203 0.000 0.936 50 V N 1.087 120.731 119.914 -0.450 0.000 2.487 50 V HA 0.336 4.457 4.120 0.001 0.000 0.298 50 V C -0.000 175.956 176.094 -0.230 0.000 1.028 50 V CA -0.717 61.287 62.300 -0.493 0.000 0.860 50 V CB 1.972 33.296 31.823 -0.832 0.000 0.991 50 V HN -0.214 nan 8.190 nan 0.000 0.427 51 I N 3.383 123.877 120.570 -0.127 0.000 2.603 51 I HA 0.833 5.003 4.170 0.001 0.000 0.300 51 I C 0.244 176.395 176.117 0.058 0.000 1.017 51 I CA -0.381 60.911 61.300 -0.013 0.000 1.098 51 I CB 2.102 40.100 38.000 -0.004 0.000 1.279 51 I HN 0.713 nan 8.210 nan 0.000 0.437 52 A N 2.923 125.814 122.820 0.117 0.000 2.331 52 A HA 0.896 5.216 4.320 0.001 0.000 0.320 52 A C -0.527 177.145 177.584 0.147 0.000 1.138 52 A CA -0.377 51.769 52.037 0.181 0.000 0.790 52 A CB 0.987 20.177 19.000 0.317 0.000 1.206 52 A HN 0.734 nan 8.150 nan 0.000 0.470 53 T N 0.684 115.315 114.554 0.129 0.000 2.933 53 T HA 0.784 5.134 4.350 0.001 0.000 0.305 53 T C -3.256 171.503 174.700 0.097 0.000 1.092 53 T CA -1.664 60.497 62.100 0.101 0.000 1.008 53 T CB 2.142 71.054 68.868 0.073 0.000 1.102 53 T HN 0.424 nan 8.240 nan 0.000 0.469 54 P HA 0.372 nan 4.420 nan 0.000 0.276 54 P C -2.241 175.124 177.300 0.109 0.000 1.244 54 P CA -1.626 61.526 63.100 0.086 0.000 0.801 54 P CB 0.745 32.487 31.700 0.071 0.000 1.006 55 P HA -0.003 nan 4.420 nan 0.000 0.221 55 P C -0.178 177.192 177.300 0.117 0.000 1.150 55 P CA 1.079 64.249 63.100 0.115 0.000 0.800 55 P CB 0.282 32.032 31.700 0.084 0.000 0.787 56 V N -0.841 119.129 119.914 0.093 0.000 3.077 56 V HA 0.375 4.495 4.120 0.001 0.000 0.299 56 V C -1.061 175.078 176.094 0.075 0.000 1.276 56 V CA -0.804 61.549 62.300 0.088 0.000 0.993 56 V CB 2.351 34.216 31.823 0.070 0.000 1.076 56 V HN 0.056 nan 8.190 nan 0.000 0.434 57 Q N 2.221 122.068 119.800 0.078 0.000 2.472 57 Q HA 0.647 4.987 4.340 0.001 0.000 0.281 57 Q C -1.202 174.841 176.000 0.071 0.000 0.997 57 Q CA -1.049 54.794 55.803 0.068 0.000 0.828 57 Q CB 2.794 31.573 28.738 0.068 0.000 1.443 57 Q HN 0.673 nan 8.270 nan 0.000 0.390 58 R N 2.000 122.537 120.500 0.062 0.000 2.349 58 R HA 0.563 4.903 4.340 0.001 0.000 0.299 58 R C -1.290 175.052 176.300 0.070 0.000 1.027 58 R CA -0.420 55.719 56.100 0.066 0.000 0.958 58 R CB 0.752 31.081 30.300 0.049 0.000 1.047 58 R HN 0.744 nan 8.270 nan 0.000 0.468 59 L N 4.201 125.479 121.223 0.091 0.000 2.343 59 L HA 0.355 4.695 4.340 0.001 0.000 0.278 59 L C -0.033 176.893 176.870 0.093 0.000 0.996 59 L CA -0.929 53.962 54.840 0.084 0.000 0.831 59 L CB 1.890 43.997 42.059 0.081 0.000 1.232 59 L HN 0.581 nan 8.230 nan 0.000 0.413 60 E N 3.346 123.586 120.200 0.067 0.000 2.392 60 E HA 0.192 4.543 4.350 0.001 0.000 0.259 60 E C -2.279 174.361 176.600 0.066 0.000 1.108 60 E CA -1.737 54.702 56.400 0.065 0.000 0.916 60 E CB 0.463 30.190 29.700 0.044 0.000 0.989 60 E HN 0.237 nan 8.360 nan 0.000 0.432 61 P HA -0.044 nan 4.420 nan 0.000 0.261 61 P C 0.615 177.934 177.300 0.033 0.000 1.183 61 P CA 1.257 64.393 63.100 0.061 0.000 0.761 61 P CB 0.263 32.000 31.700 0.062 0.000 0.785 62 G N 2.097 110.907 108.800 0.016 0.000 2.189 62 G HA2 -0.244 3.717 3.960 0.001 0.000 0.267 62 G HA3 -0.244 3.717 3.960 0.001 0.000 0.267 62 G C 0.495 175.400 174.900 0.009 0.000 0.975 62 G CA 0.130 45.234 45.100 0.007 0.000 0.644 62 G HN 0.854 nan 8.290 nan 0.000 0.537 63 A N -0.046 122.784 122.820 0.016 0.000 2.304 63 A HA 0.715 5.035 4.320 0.001 0.000 0.271 63 A C 0.505 178.097 177.584 0.014 0.000 1.091 63 A CA 0.670 52.717 52.037 0.018 0.000 0.812 63 A CB 0.508 19.524 19.000 0.027 0.000 1.056 63 A HN 1.051 nan 8.150 nan 0.000 0.489 64 K N 0.268 120.676 120.400 0.013 0.000 2.426 64 K HA 0.775 5.095 4.320 0.001 0.000 0.251 64 K C -0.499 176.111 176.600 0.016 0.000 0.941 64 K CA -0.559 55.736 56.287 0.012 0.000 0.808 64 K CB 1.996 34.499 32.500 0.005 0.000 1.265 64 K HN 0.571 nan 8.250 nan 0.000 0.432 65 S N 1.043 116.754 115.700 0.019 0.000 3.121 65 S HA 0.725 5.195 4.470 0.001 0.000 0.324 65 S C -1.575 173.036 174.600 0.019 0.000 1.192 65 S CA -0.856 57.357 58.200 0.022 0.000 0.937 65 S CB 1.064 64.284 63.200 0.033 0.000 1.336 65 S HN 0.818 nan 8.310 nan 0.000 0.664 66 M N 0.272 119.886 119.600 0.023 0.000 2.813 66 M HA 0.772 5.252 4.480 0.001 0.000 0.270 66 M C -1.896 174.422 176.300 0.030 0.000 1.267 66 M CA -0.910 54.398 55.300 0.014 0.000 0.822 66 M CB 1.624 34.221 32.600 -0.005 0.000 1.671 66 M HN 0.280 nan 8.290 nan 0.000 0.468 67 V N 0.936 120.857 119.914 0.012 0.000 2.656 67 V HA 0.610 4.730 4.120 0.001 0.000 0.307 67 V C -0.793 175.296 176.094 -0.007 0.000 1.051 67 V CA -0.586 61.740 62.300 0.042 0.000 0.893 67 V CB 2.021 33.914 31.823 0.117 0.000 0.999 67 V HN 0.843 nan 8.190 nan 0.000 0.426 68 R N 3.280 123.799 120.500 0.032 0.000 2.294 68 R HA 0.627 4.967 4.340 0.001 0.000 0.319 68 R C -1.603 174.732 176.300 0.059 0.000 0.984 68 R CA -0.643 55.474 56.100 0.028 0.000 0.861 68 R CB 0.944 31.268 30.300 0.040 0.000 1.104 68 R HN 0.502 nan 8.270 nan 0.000 0.451 69 L N 3.560 124.824 121.223 0.068 0.000 2.282 69 L HA 0.460 4.800 4.340 0.001 0.000 0.288 69 L C -0.360 176.687 176.870 0.294 0.000 1.033 69 L CA 0.181 55.114 54.840 0.155 0.000 0.807 69 L CB 1.549 43.715 42.059 0.179 0.000 1.209 69 L HN 0.830 nan 8.230 nan 0.000 0.423 70 S N 0.338 116.148 115.700 0.182 0.000 2.618 70 S HA 0.914 5.384 4.470 0.001 0.000 0.277 70 S C -0.325 174.239 174.600 -0.060 0.000 1.138 70 S CA -0.544 57.762 58.200 0.175 0.000 0.844 70 S CB 1.866 65.134 63.200 0.114 0.000 1.127 70 S HN 0.586 nan 8.310 nan 0.000 0.474 71 T N -0.744 113.761 114.554 -0.083 0.000 2.948 71 T HA 0.819 5.169 4.350 0.001 0.000 0.285 71 T C 0.296 174.932 174.700 -0.107 0.000 1.019 71 T CA -0.345 61.625 62.100 -0.217 0.000 1.013 71 T CB 1.093 69.799 68.868 -0.271 0.000 1.117 71 T HN 1.144 nan 8.240 nan 0.000 0.533 72 T N -2.221 112.255 114.554 -0.129 0.000 2.949 72 T HA 0.545 4.896 4.350 0.001 0.000 0.287 72 T C -2.139 172.522 174.700 -0.065 0.000 1.034 72 T CA -2.064 59.992 62.100 -0.073 0.000 1.018 72 T CB 1.064 69.891 68.868 -0.069 0.000 1.135 72 T HN 0.279 nan 8.240 nan 0.000 0.532 73 P HA -0.014 nan 4.420 nan 0.000 0.219 73 P C 0.675 177.954 177.300 -0.035 0.000 1.146 73 P CA 0.844 63.929 63.100 -0.025 0.000 0.808 73 P CB -0.060 31.633 31.700 -0.012 0.000 0.779 74 D N -1.356 119.017 120.400 -0.046 0.000 2.392 74 D HA -0.082 4.558 4.640 0.001 0.000 0.228 74 D C 1.564 177.818 176.300 -0.077 0.000 1.003 74 D CA 0.338 54.310 54.000 -0.046 0.000 0.917 74 D CB -0.618 40.159 40.800 -0.038 0.000 0.890 74 D HN 0.132 nan 8.370 nan 0.000 0.532 75 I N 0.845 121.343 120.570 -0.120 0.000 2.454 75 I HA -0.233 3.937 4.170 0.001 0.000 0.254 75 I C 2.032 178.072 176.117 -0.129 0.000 1.156 75 I CA 0.944 62.115 61.300 -0.214 0.000 1.433 75 I CB -0.319 37.505 38.000 -0.294 0.000 1.082 75 I HN -0.060 nan 8.210 nan 0.000 0.432 76 S N -0.321 115.351 115.700 -0.047 0.000 2.442 76 S HA -0.190 4.281 4.470 0.001 0.000 0.236 76 S C 1.921 176.524 174.600 0.005 0.000 1.007 76 S CA 0.881 59.083 58.200 0.004 0.000 0.965 76 S CB -0.660 62.547 63.200 0.011 0.000 0.773 76 S HN 0.523 nan 8.310 nan 0.000 0.504 77 K N 0.572 120.963 120.400 -0.014 0.000 2.365 77 K HA 0.212 4.533 4.320 0.001 0.000 0.199 77 K C 0.402 177.006 176.600 0.006 0.000 1.045 77 K CA 0.176 56.461 56.287 -0.003 0.000 0.962 77 K CB -0.301 32.194 32.500 -0.008 0.000 0.759 77 K HN 0.435 nan 8.250 nan 0.000 0.469 78 L N 3.052 124.276 121.223 0.001 0.000 2.452 78 L HA 0.115 4.456 4.340 0.001 0.000 0.267 78 L C -1.905 175.008 176.870 0.072 0.000 1.188 78 L CA -1.994 52.867 54.840 0.035 0.000 0.821 78 L CB -0.199 41.874 42.059 0.024 0.000 1.102 78 L HN -0.040 nan 8.230 nan 0.000 0.470 79 P HA 0.005 nan 4.420 nan 0.000 0.269 79 P C -0.735 176.616 177.300 0.085 0.000 1.209 79 P CA -0.208 62.923 63.100 0.053 0.000 0.776 79 P CB 0.826 32.541 31.700 0.024 0.000 0.876 80 Q N 1.196 121.027 119.800 0.052 0.000 2.282 80 Q HA 0.021 4.362 4.340 0.001 0.000 0.206 80 Q C 0.488 176.478 176.000 -0.017 0.000 0.878 80 Q CA 0.567 56.400 55.803 0.049 0.000 0.944 80 Q CB 0.114 28.881 28.738 0.048 0.000 1.100 80 Q HN 0.610 nan 8.270 nan 0.000 0.509 81 D N 0.150 120.524 120.400 -0.045 0.000 2.368 81 D HA 0.040 4.680 4.640 0.001 0.000 0.218 81 D C 0.324 176.521 176.300 -0.172 0.000 1.112 81 D CA -0.140 53.800 54.000 -0.100 0.000 0.834 81 D CB 0.261 41.011 40.800 -0.083 0.000 0.953 81 D HN 0.157 nan 8.370 nan 0.000 0.505 82 R N -1.549 118.861 120.500 -0.152 0.000 2.712 82 R HA 0.468 4.809 4.340 0.001 0.000 0.272 82 R C -1.081 175.152 176.300 -0.112 0.000 1.032 82 R CA -0.933 55.032 56.100 -0.225 0.000 0.874 82 R CB 1.024 31.204 30.300 -0.200 0.000 1.256 82 R HN -0.202 nan 8.270 nan 0.000 0.468 83 E N 0.842 120.970 120.200 -0.121 0.000 2.373 83 E HA 0.278 4.628 4.350 0.001 0.000 0.263 83 E C -0.591 176.214 176.600 0.341 0.000 1.073 83 E CA -0.251 56.236 56.400 0.146 0.000 0.894 83 E CB 1.385 31.251 29.700 0.276 0.000 1.008 83 E HN 0.407 nan 8.360 nan 0.000 0.420 84 S N 1.342 117.313 115.700 0.451 0.000 2.568 84 S HA 0.421 4.891 4.470 0.001 0.000 0.302 84 S C -0.735 173.992 174.600 0.211 0.000 1.082 84 S CA -0.736 57.658 58.200 0.322 0.000 1.009 84 S CB 0.956 64.304 63.200 0.246 0.000 1.069 84 S HN 0.324 nan 8.310 nan 0.000 0.500 85 L N 2.995 124.118 121.223 -0.167 0.000 2.307 85 L HA 0.653 4.993 4.340 0.001 0.000 0.284 85 L C -1.766 174.675 176.870 -0.715 0.000 1.023 85 L CA -0.351 54.215 54.840 -0.456 0.000 0.810 85 L CB 0.602 42.288 42.059 -0.623 0.000 1.231 85 L HN 0.638 nan 8.230 nan 0.000 0.423 86 F N 2.579 122.322 119.950 -0.345 0.000 2.675 86 F HA 0.521 5.049 4.527 0.000 0.000 0.324 86 F C -1.052 174.473 175.800 -0.459 0.000 1.106 86 F CA -0.654 57.208 58.000 -0.230 0.000 0.970 86 F CB 1.657 40.609 39.000 -0.081 0.000 1.385 86 F HN 0.176 nan 8.300 nan 0.000 0.489 87 Y N 0.406 120.789 120.300 0.139 0.000 2.442 87 Y HA 0.457 5.008 4.550 0.001 0.000 0.344 87 Y C -0.977 174.944 175.900 0.035 0.000 0.976 87 Y CA -1.024 57.088 58.100 0.019 0.000 1.040 87 Y CB 1.968 40.406 38.460 -0.037 0.000 1.228 87 Y HN 0.425 nan 8.280 nan 0.000 0.451 88 F N 3.316 123.275 119.950 0.016 0.000 2.404 88 F HA 0.581 5.108 4.527 0.001 0.000 0.339 88 F C -0.978 174.687 175.800 -0.224 0.000 1.105 88 F CA -0.756 57.189 58.000 -0.091 0.000 1.087 88 F CB 0.770 39.727 39.000 -0.072 0.000 1.143 88 F HN 0.519 nan 8.300 nan 0.000 0.491 89 N N 4.862 122.674 118.700 -1.480 0.000 2.258 89 N HA 0.595 5.335 4.740 0.001 0.000 0.299 89 N C -2.088 172.507 175.510 -1.525 0.000 1.047 89 N CA -0.612 51.565 53.050 -1.456 0.000 0.814 89 N CB 2.160 39.445 38.487 -2.003 0.000 1.413 89 N HN 0.573 nan 8.380 nan 0.000 0.478 90 L N 1.425 122.119 121.223 -0.882 0.000 2.406 90 L HA 0.516 4.856 4.340 0.001 0.000 0.270 90 L C -1.017 175.700 176.870 -0.255 0.000 0.982 90 L CA -0.430 54.134 54.840 -0.461 0.000 0.843 90 L CB 1.039 43.008 42.059 -0.150 0.000 1.225 90 L HN 0.545 nan 8.230 nan 0.000 0.412 91 R N 3.508 123.943 120.500 -0.108 0.000 2.494 91 R HA 0.538 4.878 4.340 0.001 0.000 0.305 91 R C -0.855 175.512 176.300 0.111 0.000 0.959 91 R CA -0.527 55.606 56.100 0.056 0.000 0.864 91 R CB 1.295 31.738 30.300 0.240 0.000 1.159 91 R HN 0.763 nan 8.270 nan 0.000 0.446 92 E N 4.821 125.092 120.200 0.119 0.000 2.266 92 E HA 0.246 4.596 4.350 0.001 0.000 0.277 92 E C -0.477 176.242 176.600 0.197 0.000 1.018 92 E CA -0.787 55.727 56.400 0.190 0.000 0.840 92 E CB 1.273 31.112 29.700 0.231 0.000 1.082 92 E HN 0.297 nan 8.360 nan 0.000 0.395 93 I N 4.363 125.039 120.570 0.177 0.000 2.337 93 I HA 0.225 4.396 4.170 0.001 0.000 0.285 93 I C -2.085 174.011 176.117 -0.036 0.000 1.041 93 I CA -2.929 58.416 61.300 0.075 0.000 1.199 93 I CB 0.363 38.392 38.000 0.047 0.000 1.370 93 I HN 0.512 nan 8.210 nan 0.000 0.470 94 P HA 0.249 nan 4.420 nan 0.000 0.272 94 P C -2.569 174.520 177.300 -0.352 0.000 1.240 94 P CA -1.131 61.687 63.100 -0.469 0.000 0.791 94 P CB -0.189 31.395 31.700 -0.194 0.000 0.978 95 P HA 0.197 nan 4.420 nan 0.000 0.275 95 P C -0.024 177.192 177.300 -0.139 0.000 1.228 95 P CA -0.330 62.632 63.100 -0.229 0.000 0.786 95 P CB 0.698 32.265 31.700 -0.222 0.000 0.927 96 R N 2.103 122.549 120.500 -0.089 0.000 2.473 96 R HA 0.078 4.418 4.340 0.001 0.000 0.315 96 R C 0.425 176.697 176.300 -0.047 0.000 0.972 96 R CA 0.083 56.149 56.100 -0.057 0.000 1.047 96 R CB -0.111 30.164 30.300 -0.041 0.000 0.932 96 R HN 0.478 nan 8.270 nan 0.000 0.411 97 S N 2.298 117.975 115.700 -0.037 0.000 2.552 97 S HA -0.075 4.395 4.470 0.001 0.000 0.289 97 S C 1.213 175.802 174.600 -0.019 0.000 1.304 97 S CA -0.023 58.162 58.200 -0.025 0.000 1.063 97 S CB 1.076 64.266 63.200 -0.015 0.000 0.848 97 S HN 0.823 nan 8.310 nan 0.000 0.499 98 E N 3.512 123.703 120.200 -0.015 0.000 2.107 98 E HA -0.036 4.314 4.350 0.001 0.000 0.191 98 E C 0.783 177.378 176.600 -0.008 0.000 0.982 98 E CA 1.052 57.446 56.400 -0.011 0.000 0.809 98 E CB -0.228 29.467 29.700 -0.008 0.000 0.756 98 E HN 0.717 nan 8.360 nan 0.000 0.459 99 K N 0.940 121.336 120.400 -0.006 0.000 2.379 99 K HA 0.487 4.807 4.320 0.001 0.000 0.284 99 K C -0.066 176.531 176.600 -0.004 0.000 1.044 99 K CA 0.309 56.594 56.287 -0.003 0.000 0.974 99 K CB 0.658 33.157 32.500 -0.001 0.000 0.962 99 K HN 0.342 nan 8.250 nan 0.000 0.474 100 A N 1.964 124.782 122.820 -0.004 0.000 2.240 100 A HA 0.588 4.909 4.320 0.001 0.000 0.292 100 A C 0.390 177.972 177.584 -0.002 0.000 1.121 100 A CA -0.057 51.978 52.037 -0.004 0.000 0.851 100 A CB 0.122 19.120 19.000 -0.004 0.000 1.167 100 A HN 1.157 nan 8.150 nan 0.000 0.503 101 N N -1.944 116.755 118.700 -0.002 0.000 2.726 101 N HA -0.133 4.607 4.740 0.001 0.000 0.253 101 N C -0.527 174.983 175.510 0.000 0.000 1.059 101 N CA 1.189 54.238 53.050 -0.001 0.000 0.701 101 N CB -2.006 36.481 38.487 -0.000 0.000 0.899 101 N HN 1.471 nan 8.380 nan 0.000 0.548 102 V N -2.944 116.970 119.914 -0.000 0.000 3.078 102 V HA 0.716 4.837 4.120 0.001 0.000 0.311 102 V C -0.030 176.065 176.094 0.002 0.000 1.138 102 V CA -1.140 61.160 62.300 0.002 0.000 1.007 102 V CB 3.320 35.144 31.823 0.001 0.000 1.045 102 V HN 0.141 nan 8.190 nan 0.000 0.432 103 L N 2.240 123.466 121.223 0.005 0.000 2.298 103 L HA 0.564 4.904 4.340 0.001 0.000 0.284 103 L C -0.413 176.463 176.870 0.010 0.000 1.013 103 L CA -0.260 54.584 54.840 0.007 0.000 0.824 103 L CB 1.479 43.543 42.059 0.008 0.000 1.221 103 L HN 0.894 nan 8.230 nan 0.000 0.418 104 Q N 4.921 124.726 119.800 0.009 0.000 2.257 104 Q HA 0.438 4.779 4.340 0.001 0.000 0.255 104 Q C -0.807 175.207 176.000 0.023 0.000 0.920 104 Q CA -0.786 55.026 55.803 0.014 0.000 0.927 104 Q CB 2.755 31.496 28.738 0.005 0.000 1.229 104 Q HN 0.492 nan 8.270 nan 0.000 0.433 105 I N 2.071 122.662 120.570 0.035 0.000 2.331 105 I HA 0.321 4.491 4.170 0.001 0.000 0.292 105 I C -0.015 176.140 176.117 0.063 0.000 0.998 105 I CA -0.409 60.917 61.300 0.043 0.000 1.267 105 I CB 1.041 39.066 38.000 0.042 0.000 1.386 105 I HN 0.571 nan 8.210 nan 0.000 0.476 106 A N 8.107 130.965 122.820 0.063 0.000 2.253 106 A HA 0.613 4.933 4.320 0.001 0.000 0.316 106 A C -0.165 177.467 177.584 0.081 0.000 1.327 106 A CA -0.536 51.553 52.037 0.086 0.000 0.917 106 A CB 0.322 19.369 19.000 0.077 0.000 1.162 106 A HN 0.703 nan 8.150 nan 0.000 0.535 107 L N 1.913 123.189 121.223 0.087 0.000 2.397 107 L HA 0.379 4.719 4.340 0.001 0.000 0.271 107 L C 0.556 177.451 176.870 0.041 0.000 1.148 107 L CA 0.031 54.903 54.840 0.053 0.000 0.825 107 L CB 0.932 43.013 42.059 0.035 0.000 1.117 107 L HN 0.846 nan 8.230 nan 0.000 0.456 108 Q N 1.248 121.056 119.800 0.014 0.000 2.359 108 Q HA 0.448 4.789 4.340 0.001 0.000 0.274 108 Q C -1.623 174.343 176.000 -0.058 0.000 1.074 108 Q CA -0.629 55.158 55.803 -0.026 0.000 0.810 108 Q CB 2.606 31.341 28.738 -0.005 0.000 1.342 108 Q HN 0.605 nan 8.270 nan 0.000 0.427 109 T N 3.152 117.643 114.554 -0.106 0.000 2.807 109 T HA 0.457 4.807 4.350 0.001 0.000 0.279 109 T C -1.135 173.475 174.700 -0.149 0.000 0.993 109 T CA -0.638 61.412 62.100 -0.083 0.000 0.970 109 T CB 1.245 70.093 68.868 -0.033 0.000 0.950 109 T HN 0.417 nan 8.240 nan 0.000 0.441 110 K N 4.077 124.421 120.400 -0.094 0.000 2.502 110 K HA 0.636 4.956 4.320 0.001 0.000 0.254 110 K C -0.892 175.724 176.600 0.027 0.000 0.947 110 K CA -0.795 55.432 56.287 -0.100 0.000 0.834 110 K CB 0.808 33.227 32.500 -0.135 0.000 1.112 110 K HN 0.746 nan 8.250 nan 0.000 0.427 111 I N -0.023 120.604 120.570 0.095 0.000 2.846 111 I HA 0.508 4.678 4.170 0.001 0.000 0.307 111 I C -0.824 175.352 176.117 0.099 0.000 1.053 111 I CA -1.259 60.110 61.300 0.114 0.000 1.050 111 I CB 1.927 39.987 38.000 0.099 0.000 1.239 111 I HN 0.363 nan 8.210 nan 0.000 0.439 112 K N 3.051 123.399 120.400 -0.087 0.000 2.326 112 K HA 0.395 4.716 4.320 0.001 0.000 0.275 112 K C -0.949 175.306 176.600 -0.576 0.000 1.018 112 K CA -0.390 55.569 56.287 -0.546 0.000 0.962 112 K CB 0.966 32.947 32.500 -0.864 0.000 0.953 112 K HN 0.429 nan 8.250 nan 0.000 0.475 113 L N 4.573 125.449 121.223 -0.578 0.000 2.345 113 L HA 0.366 4.706 4.340 0.001 0.000 0.274 113 L C -1.595 175.149 176.870 -0.208 0.000 0.999 113 L CA -0.241 54.451 54.840 -0.247 0.000 0.849 113 L CB 0.306 42.379 42.059 0.024 0.000 1.220 113 L HN 0.452 nan 8.230 nan 0.000 0.422 114 F N 5.106 125.113 119.950 0.095 0.000 2.390 114 F HA 0.248 4.776 4.527 0.001 0.000 0.361 114 F C -0.195 175.753 175.800 0.247 0.000 1.124 114 F CA -0.456 57.625 58.000 0.134 0.000 1.149 114 F CB 0.463 39.530 39.000 0.111 0.000 1.160 114 F HN 0.427 nan 8.300 nan 0.000 0.501 115 Y N 5.099 125.637 120.300 0.396 0.000 2.393 115 Y HA 0.303 4.854 4.550 0.000 0.000 0.338 115 Y C 0.025 176.093 175.900 0.281 0.000 1.029 115 Y CA -0.908 57.382 58.100 0.316 0.000 1.239 115 Y CB 0.411 39.058 38.460 0.311 0.000 1.170 115 Y HN 0.513 nan 8.280 nan 0.000 0.515 116 R N 8.757 129.021 120.500 -0.393 0.000 2.335 116 R HA 0.416 4.756 4.340 0.001 0.000 0.302 116 R C -2.836 173.174 176.300 -0.483 0.000 1.147 116 R CA -2.164 53.764 56.100 -0.288 0.000 1.111 116 R CB 0.617 30.877 30.300 -0.066 0.000 1.122 116 R HN 0.468 nan 8.270 nan 0.000 0.557 117 P HA -0.130 nan 4.420 nan 0.000 0.266 117 P C 0.080 177.308 177.300 -0.120 0.000 1.180 117 P CA 0.491 63.452 63.100 -0.233 0.000 0.765 117 P CB 0.788 32.466 31.700 -0.036 0.000 0.806 118 A N 3.599 126.395 122.820 -0.040 0.000 1.972 118 A HA -0.154 4.167 4.320 0.001 0.000 0.219 118 A C 2.086 179.661 177.584 -0.016 0.000 1.169 118 A CA 1.952 53.980 52.037 -0.014 0.000 0.635 118 A CB -1.518 17.494 19.000 0.021 0.000 0.810 118 A HN 0.569 nan 8.150 nan 0.000 0.446 119 A N 0.079 122.889 122.820 -0.016 0.000 2.125 119 A HA 0.054 4.375 4.320 0.001 0.000 0.219 119 A C 1.675 179.234 177.584 -0.041 0.000 1.156 119 A CA 1.343 53.367 52.037 -0.022 0.000 0.671 119 A CB -0.701 18.286 19.000 -0.021 0.000 0.794 119 A HN 1.103 nan 8.150 nan 0.000 0.459 120 I N -4.441 116.095 120.570 -0.056 0.000 3.947 120 I HA 0.321 4.491 4.170 0.001 0.000 0.327 120 I C 0.284 176.416 176.117 0.026 0.000 1.519 120 I CA -0.621 60.646 61.300 -0.054 0.000 1.122 120 I CB -0.022 37.851 38.000 -0.212 0.000 1.146 120 I HN -0.010 nan 8.210 nan 0.000 0.442 121 K N 3.365 123.764 120.400 -0.002 0.000 2.511 121 K HA 0.043 4.364 4.320 0.001 0.000 0.280 121 K C 0.232 176.837 176.600 0.009 0.000 1.008 121 K CA 0.744 57.029 56.287 -0.004 0.000 1.050 121 K CB 0.533 33.029 32.500 -0.007 0.000 0.889 121 K HN 0.495 nan 8.250 nan 0.000 0.484 122 T N 1.936 116.479 114.554 -0.019 0.000 2.928 122 T HA 0.385 4.736 4.350 0.001 0.000 0.284 122 T C 0.185 174.911 174.700 0.042 0.000 1.008 122 T CA -0.970 61.128 62.100 -0.003 0.000 1.057 122 T CB 1.274 70.103 68.868 -0.064 0.000 1.018 122 T HN 0.601 nan 8.240 nan 0.000 0.493 123 R N 1.714 122.254 120.500 0.066 0.000 2.649 123 R HA 0.281 4.621 4.340 0.001 0.000 0.270 123 R C -1.520 174.830 176.300 0.083 0.000 1.105 123 R CA -1.658 54.479 56.100 0.061 0.000 1.193 123 R CB -0.111 30.221 30.300 0.053 0.000 1.120 123 R HN 0.455 nan 8.270 nan 0.000 0.561 124 P HA -0.111 nan 4.420 nan 0.000 0.217 124 P C -0.075 177.283 177.300 0.097 0.000 1.150 124 P CA 1.262 64.420 63.100 0.097 0.000 0.832 124 P CB 0.148 31.886 31.700 0.063 0.000 0.787 125 N N -1.427 117.307 118.700 0.058 0.000 2.230 125 N HA 0.017 4.757 4.740 0.001 0.000 0.202 125 N C 0.176 175.699 175.510 0.022 0.000 1.119 125 N CA -0.165 52.904 53.050 0.032 0.000 0.851 125 N CB -0.513 37.980 38.487 0.010 0.000 0.990 125 N HN 0.108 nan 8.380 nan 0.000 0.497 126 E N 0.704 120.937 120.200 0.054 0.000 2.344 126 E HA 0.180 4.530 4.350 0.001 0.000 0.270 126 E C -1.047 175.523 176.600 -0.050 0.000 1.021 126 E CA -0.318 56.120 56.400 0.063 0.000 0.887 126 E CB 0.676 30.473 29.700 0.161 0.000 0.997 126 E HN -0.023 nan 8.360 nan 0.000 0.429 127 V N 7.134 126.984 119.914 -0.107 0.000 2.325 127 V HA 0.115 4.236 4.120 0.001 0.000 0.280 127 V C -0.126 175.820 176.094 -0.247 0.000 1.016 127 V CA -0.608 61.490 62.300 -0.336 0.000 0.818 127 V CB 0.465 32.159 31.823 -0.216 0.000 1.019 127 V HN 0.877 nan 8.190 nan 0.000 0.434 128 W N 2.699 123.898 121.300 -0.167 0.000 3.077 128 W HA 0.218 4.878 4.660 0.001 0.000 0.266 128 W C 1.238 177.664 176.519 -0.155 0.000 1.300 128 W CA -0.182 57.087 57.345 -0.127 0.000 1.586 128 W CB -0.319 29.086 29.460 -0.093 0.000 1.103 128 W HN 0.458 nan 8.180 nan 0.000 0.652 129 Q N 1.763 121.182 119.800 -0.636 0.000 2.364 129 Q HA -0.157 4.183 4.340 0.001 0.000 0.207 129 Q C 1.528 177.341 176.000 -0.312 0.000 0.970 129 Q CA 1.770 57.239 55.803 -0.556 0.000 0.888 129 Q CB -0.538 27.423 28.738 -1.294 0.000 0.951 129 Q HN 0.464 nan 8.270 nan 0.000 0.469 130 D N -0.462 119.786 120.400 -0.252 0.000 2.352 130 D HA -0.135 4.506 4.640 0.001 0.000 0.232 130 D C 0.726 176.954 176.300 -0.122 0.000 1.055 130 D CA 0.356 54.232 54.000 -0.208 0.000 0.891 130 D CB 0.016 40.701 40.800 -0.192 0.000 0.897 130 D HN 0.341 nan 8.370 nan 0.000 0.529 131 Q N -0.380 119.395 119.800 -0.042 0.000 2.319 131 Q HA 0.148 4.489 4.340 0.001 0.000 0.202 131 Q C -0.024 176.012 176.000 0.060 0.000 0.896 131 Q CA -0.492 55.323 55.803 0.020 0.000 0.942 131 Q CB 0.641 29.419 28.738 0.066 0.000 1.083 131 Q HN 0.165 nan 8.270 nan 0.000 0.510 132 L N 1.124 122.395 121.223 0.080 0.000 2.461 132 L HA 0.130 4.471 4.340 0.001 0.000 0.272 132 L C -0.069 176.958 176.870 0.261 0.000 1.197 132 L CA 0.787 55.721 54.840 0.157 0.000 0.836 132 L CB 0.340 42.518 42.059 0.197 0.000 1.105 132 L HN 0.048 nan 8.230 nan 0.000 0.477 133 I N 3.487 124.163 120.570 0.176 0.000 2.509 133 I HA 0.340 4.511 4.170 0.001 0.000 0.293 133 I C -1.035 175.113 176.117 0.052 0.000 1.020 133 I CA -0.813 60.584 61.300 0.162 0.000 1.088 133 I CB 1.925 39.987 38.000 0.104 0.000 1.267 133 I HN 0.207 nan 8.210 nan 0.000 0.430 134 L N 5.512 126.724 121.223 -0.019 0.000 2.313 134 L HA 0.417 4.757 4.340 0.001 0.000 0.283 134 L C -0.641 176.291 176.870 0.104 0.000 1.013 134 L CA -0.268 54.526 54.840 -0.077 0.000 0.816 134 L CB 1.124 42.917 42.059 -0.444 0.000 1.236 134 L HN 0.469 nan 8.230 nan 0.000 0.419 135 N N 2.531 121.330 118.700 0.165 0.000 2.479 135 N HA 0.289 5.029 4.740 0.001 0.000 0.261 135 N C -0.691 174.893 175.510 0.124 0.000 0.979 135 N CA -0.828 52.303 53.050 0.135 0.000 0.930 135 N CB 1.469 40.000 38.487 0.073 0.000 1.172 135 N HN 0.234 nan 8.380 nan 0.000 0.499 136 K N 2.202 122.625 120.400 0.038 0.000 2.412 136 K HA 0.239 4.559 4.320 0.001 0.000 0.281 136 K C -0.416 176.072 176.600 -0.186 0.000 1.027 136 K CA 0.040 56.166 56.287 -0.269 0.000 0.989 136 K CB 0.346 32.689 32.500 -0.261 0.000 0.935 136 K HN 0.462 nan 8.250 nan 0.000 0.475 137 V N -0.705 119.064 119.914 -0.241 0.000 3.182 137 V HA 0.443 4.563 4.120 0.001 0.000 0.308 137 V C -0.208 175.793 176.094 -0.155 0.000 1.240 137 V CA -1.151 61.066 62.300 -0.138 0.000 1.063 137 V CB 1.691 33.470 31.823 -0.074 0.000 1.076 137 V HN 0.576 nan 8.190 nan 0.000 0.446 138 S N 1.302 116.943 115.700 -0.100 0.000 2.555 138 S HA 0.463 4.934 4.470 0.001 0.000 0.293 138 S C 1.259 175.808 174.600 -0.085 0.000 1.248 138 S CA 0.901 59.048 58.200 -0.089 0.000 1.096 138 S CB -0.090 63.076 63.200 -0.058 0.000 0.881 138 S HN 2.412 nan 8.310 nan 0.000 0.498 139 G N 2.109 110.849 108.800 -0.100 0.000 2.195 139 G HA2 -0.006 3.955 3.960 0.001 0.000 0.246 139 G HA3 -0.006 3.955 3.960 0.001 0.000 0.246 139 G C 0.463 175.318 174.900 -0.076 0.000 0.984 139 G CA -0.076 44.979 45.100 -0.075 0.000 0.633 139 G HN 1.430 nan 8.290 nan 0.000 0.525 140 G N -1.524 107.189 108.800 -0.144 0.000 2.513 140 G HA2 0.554 4.514 3.960 0.001 0.000 0.182 140 G HA3 0.554 4.514 3.960 0.001 0.000 0.182 140 G C -1.430 173.305 174.900 -0.274 0.000 1.190 140 G CA 0.034 45.068 45.100 -0.111 0.000 0.987 140 G HN 0.871 nan 8.290 nan 0.000 0.479 141 Y N -0.032 120.282 120.300 0.023 0.000 2.512 141 Y HA 0.755 5.305 4.550 0.000 0.000 0.348 141 Y C 0.384 176.294 175.900 0.018 0.000 0.990 141 Y CA -0.817 57.288 58.100 0.009 0.000 1.033 141 Y CB 2.168 40.623 38.460 -0.009 0.000 1.259 141 Y HN 0.565 nan 8.280 nan 0.000 0.461 142 R N 3.515 124.114 120.500 0.165 0.000 2.198 142 R HA 0.554 4.894 4.340 0.001 0.000 0.339 142 R C -1.410 174.952 176.300 0.103 0.000 1.020 142 R CA -0.242 55.921 56.100 0.105 0.000 0.864 142 R CB 0.130 30.468 30.300 0.063 0.000 1.105 142 R HN 0.764 nan 8.270 nan 0.000 0.463 143 I N 4.035 124.660 120.570 0.092 0.000 2.365 143 I HA 0.159 4.329 4.170 0.001 0.000 0.291 143 I C 0.047 176.199 176.117 0.059 0.000 1.004 143 I CA -0.222 61.116 61.300 0.063 0.000 1.311 143 I CB 1.558 39.598 38.000 0.067 0.000 1.401 143 I HN 0.513 nan 8.210 nan 0.000 0.491 144 E N 4.869 125.100 120.200 0.052 0.000 2.158 144 E HA 0.231 4.581 4.350 0.001 0.000 0.271 144 E C -0.772 175.859 176.600 0.052 0.000 0.911 144 E CA -0.665 55.764 56.400 0.048 0.000 0.767 144 E CB 1.565 31.293 29.700 0.046 0.000 1.120 144 E HN 0.358 nan 8.360 nan 0.000 0.405 145 N N 4.208 122.932 118.700 0.040 0.000 2.707 145 N HA 0.176 4.916 4.740 0.001 0.000 0.235 145 N C -2.123 173.394 175.510 0.011 0.000 1.028 145 N CA -2.289 50.784 53.050 0.039 0.000 0.906 145 N CB 0.975 39.484 38.487 0.036 0.000 1.131 145 N HN 0.216 nan 8.380 nan 0.000 0.509 146 P HA 0.027 nan 4.420 nan 0.000 0.249 146 P C 0.136 177.418 177.300 -0.029 0.000 1.229 146 P CA 0.244 63.340 63.100 -0.006 0.000 0.788 146 P CB -0.025 31.682 31.700 0.011 0.000 1.072 147 T N -2.055 112.493 114.554 -0.010 0.000 2.849 147 T HA 0.316 4.667 4.350 0.001 0.000 0.284 147 T C -2.070 172.485 174.700 -0.243 0.000 1.004 147 T CA -1.813 60.257 62.100 -0.051 0.000 1.021 147 T CB 0.981 69.936 68.868 0.146 0.000 1.013 147 T HN -0.202 nan 8.240 nan 0.000 0.527 148 P HA 0.197 nan 4.420 nan 0.000 0.253 148 P C -0.938 175.793 177.300 -0.947 0.000 1.281 148 P CA 0.143 62.812 63.100 -0.719 0.000 0.792 148 P CB -0.438 30.773 31.700 -0.814 0.000 1.193 149 Y N -1.851 118.208 120.300 -0.403 0.000 2.468 149 Y HA 0.427 4.977 4.550 0.001 0.000 0.342 149 Y C 0.631 176.359 175.900 -0.286 0.000 1.021 149 Y CA -1.480 56.361 58.100 -0.431 0.000 1.079 149 Y CB 0.666 38.653 38.460 -0.788 0.000 1.226 149 Y HN -0.212 nan 8.280 nan 0.000 0.460 150 Y N 0.836 121.089 120.300 -0.079 0.000 2.411 150 Y HA 0.388 4.939 4.550 0.001 0.000 0.333 150 Y C -0.088 175.809 175.900 -0.004 0.000 1.186 150 Y CA -0.191 57.886 58.100 -0.039 0.000 1.381 150 Y CB 0.598 39.043 38.460 -0.025 0.000 1.273 150 Y HN 0.209 nan 8.280 nan 0.000 0.546 151 V N 2.969 123.014 119.914 0.218 0.000 2.525 151 V HA 0.273 4.394 4.120 0.001 0.000 0.299 151 V C -0.446 175.778 176.094 0.216 0.000 1.034 151 V CA -0.957 61.456 62.300 0.189 0.000 0.863 151 V CB 1.897 33.801 31.823 0.135 0.000 0.999 151 V HN 0.768 nan 8.190 nan 0.000 0.423 152 T N 4.576 119.272 114.554 0.237 0.000 2.743 152 T HA 0.438 4.788 4.350 0.001 0.000 0.292 152 T C -0.127 174.723 174.700 0.248 0.000 0.972 152 T CA -0.241 62.014 62.100 0.257 0.000 0.967 152 T CB 1.196 70.231 68.868 0.279 0.000 0.926 152 T HN 0.344 nan 8.240 nan 0.000 0.459 153 V N 6.173 126.232 119.914 0.241 0.000 2.364 153 V HA 0.284 4.404 4.120 0.001 0.000 0.272 153 V C 1.242 177.484 176.094 0.248 0.000 1.036 153 V CA -0.357 62.074 62.300 0.218 0.000 0.880 153 V CB 0.620 32.570 31.823 0.212 0.000 0.991 153 V HN 0.905 nan 8.190 nan 0.000 0.460 154 I N 1.762 122.413 120.570 0.135 0.000 4.070 154 I HA 0.664 4.834 4.170 0.001 0.000 0.328 154 I C 0.782 176.900 176.117 0.003 0.000 1.298 154 I CA 0.139 61.534 61.300 0.158 0.000 1.173 154 I CB 0.613 38.679 38.000 0.111 0.000 1.051 154 I HN 0.597 nan 8.210 nan 0.000 0.409 155 G N 1.714 110.300 108.800 -0.356 0.000 2.698 155 G HA2 0.624 4.584 3.960 0.001 0.000 0.293 155 G HA3 0.624 4.584 3.960 0.001 0.000 0.293 155 G C -2.227 172.224 174.900 -0.749 0.000 1.437 155 G CA -0.515 44.243 45.100 -0.569 0.000 0.852 155 G HN 0.053 nan 8.290 nan 0.000 0.499 156 L N 0.960 121.784 121.223 -0.666 0.000 2.661 156 L HA 0.772 5.112 4.340 0.001 0.000 0.263 156 L C -0.043 176.732 176.870 -0.158 0.000 0.956 156 L CA 0.319 54.925 54.840 -0.391 0.000 0.918 156 L CB 1.419 43.221 42.059 -0.428 0.000 1.280 156 L HN 1.258 nan 8.230 nan 0.000 0.416 157 G N 1.503 110.139 108.800 -0.272 0.000 2.866 157 G HA2 0.508 4.469 3.960 0.001 0.000 0.289 157 G HA3 0.508 4.469 3.960 0.001 0.000 0.289 157 G C 0.178 174.423 174.900 -1.093 0.000 1.396 157 G CA -0.194 44.522 45.100 -0.640 0.000 0.848 157 G HN 0.748 nan 8.290 nan 0.000 0.515 158 G N -0.880 107.032 108.800 -1.480 0.000 2.985 158 G HA2 0.396 4.357 3.960 0.001 0.000 0.209 158 G HA3 0.396 4.357 3.960 0.001 0.000 0.209 158 G C 0.686 175.408 174.900 -0.296 0.000 1.165 158 G CA 1.290 45.935 45.100 -0.759 0.000 0.776 158 G HN 1.387 nan 8.290 nan 0.000 0.541 159 S N -2.097 113.305 115.700 -0.497 0.000 2.671 159 S HA 0.398 4.868 4.470 0.001 0.000 0.277 159 S C 0.516 174.536 174.600 -0.967 0.000 1.165 159 S CA -0.347 57.360 58.200 -0.823 0.000 0.822 159 S CB 1.840 64.776 63.200 -0.441 0.000 1.150 159 S HN -0.001 nan 8.310 nan 0.000 0.479 160 E N 0.504 120.074 120.200 -1.050 0.000 2.110 160 E HA -0.124 4.226 4.350 0.001 0.000 0.193 160 E C 2.288 178.719 176.600 -0.282 0.000 0.988 160 E CA 1.538 57.620 56.400 -0.530 0.000 0.804 160 E CB -0.463 29.046 29.700 -0.319 0.000 0.745 160 E HN 0.739 nan 8.360 nan 0.000 0.458 161 K N 0.901 121.144 120.400 -0.262 0.000 2.026 161 K HA -0.201 4.119 4.320 0.001 0.000 0.208 161 K C 1.906 178.421 176.600 -0.142 0.000 1.048 161 K CA 1.740 57.930 56.287 -0.162 0.000 0.929 161 K CB -0.926 31.494 32.500 -0.134 0.000 0.713 161 K HN 0.263 nan 8.250 nan 0.000 0.439 162 Q N -0.482 119.210 119.800 -0.179 0.000 2.050 162 Q HA -0.069 4.271 4.340 0.001 0.000 0.202 162 Q C 2.639 178.563 176.000 -0.127 0.000 0.980 162 Q CA 1.328 57.047 55.803 -0.140 0.000 0.840 162 Q CB -0.424 28.195 28.738 -0.198 0.000 0.898 162 Q HN 0.625 nan 8.270 nan 0.000 0.424 163 A N 1.470 124.189 122.820 -0.168 0.000 1.859 163 A HA -0.313 4.008 4.320 0.001 0.000 0.217 163 A C 2.208 179.727 177.584 -0.107 0.000 1.198 163 A CA 2.582 54.536 52.037 -0.138 0.000 0.629 163 A CB -1.215 17.740 19.000 -0.074 0.000 0.830 163 A HN 0.538 nan 8.150 nan 0.000 0.446 164 E N -1.574 118.573 120.200 -0.089 0.000 2.158 164 E HA 0.092 4.442 4.350 0.001 0.000 0.191 164 E C 1.857 178.433 176.600 -0.040 0.000 0.982 164 E CA 2.049 58.409 56.400 -0.066 0.000 0.823 164 E CB -0.959 28.699 29.700 -0.069 0.000 0.766 164 E HN 0.913 nan 8.360 nan 0.000 0.468 165 E N 0.225 120.400 120.200 -0.041 0.000 2.110 165 E HA 0.376 4.727 4.350 0.001 0.000 0.193 165 E C 1.867 178.475 176.600 0.013 0.000 0.950 165 E CA 0.287 56.678 56.400 -0.015 0.000 0.840 165 E CB -1.030 28.654 29.700 -0.025 0.000 0.809 165 E HN 0.845 nan 8.360 nan 0.000 0.465 166 G N 0.812 109.618 108.800 0.010 0.000 2.497 166 G HA2 0.310 4.270 3.960 0.001 0.000 0.228 166 G HA3 0.310 4.270 3.960 0.001 0.000 0.228 166 G C 0.462 175.431 174.900 0.114 0.000 1.190 166 G CA 0.448 45.581 45.100 0.056 0.000 0.857 166 G HN 0.896 nan 8.290 nan 0.000 0.526 167 E N 0.160 120.437 120.200 0.128 0.000 2.414 167 E HA 0.483 4.834 4.350 0.001 0.000 0.263 167 E C -0.610 176.147 176.600 0.262 0.000 1.000 167 E CA -0.081 56.409 56.400 0.149 0.000 0.914 167 E CB 0.755 30.515 29.700 0.100 0.000 0.948 167 E HN 0.926 nan 8.360 nan 0.000 0.444 168 F N 0.696 120.676 119.950 0.050 0.000 2.622 168 F HA 0.277 4.805 4.527 0.000 0.000 0.318 168 F C -0.424 175.411 175.800 0.058 0.000 1.135 168 F CA -0.774 57.263 58.000 0.060 0.000 1.015 168 F CB 2.180 41.218 39.000 0.064 0.000 1.275 168 F HN 0.485 nan 8.300 nan 0.000 0.457 169 E N 4.158 123.996 120.200 -0.604 0.000 2.029 169 E HA 0.121 4.472 4.350 0.001 0.000 0.276 169 E C -0.411 176.015 176.600 -0.289 0.000 1.163 169 E CA 0.023 56.211 56.400 -0.352 0.000 0.909 169 E CB 0.773 30.277 29.700 -0.327 0.000 1.046 169 E HN 0.624 nan 8.360 nan 0.000 0.406 170 T N 2.450 117.041 114.554 0.062 0.000 2.934 170 T HA 0.109 4.459 4.350 0.001 0.000 0.306 170 T C 0.168 174.960 174.700 0.154 0.000 1.042 170 T CA -0.104 62.131 62.100 0.226 0.000 1.145 170 T CB 0.410 69.399 68.868 0.202 0.000 0.982 170 T HN 0.326 nan 8.240 nan 0.000 0.544 171 V N 1.581 121.634 119.914 0.232 0.000 3.007 171 V HA 0.779 4.899 4.120 0.001 0.000 0.311 171 V C -0.686 175.539 176.094 0.218 0.000 1.120 171 V CA -1.385 61.025 62.300 0.184 0.000 0.980 171 V CB 2.247 34.166 31.823 0.158 0.000 1.033 171 V HN 0.895 nan 8.190 nan 0.000 0.429 172 M N 4.612 124.337 119.600 0.209 0.000 2.125 172 M HA 0.572 5.052 4.480 0.001 0.000 0.321 172 M C -1.857 174.586 176.300 0.239 0.000 0.983 172 M CA -0.750 54.700 55.300 0.249 0.000 0.934 172 M CB 1.448 34.223 32.600 0.292 0.000 1.542 172 M HN 0.666 nan 8.290 nan 0.000 0.424 173 L N 3.779 125.128 121.223 0.209 0.000 2.290 173 L HA 0.408 4.748 4.340 0.001 0.000 0.284 173 L C 0.414 177.359 176.870 0.126 0.000 1.078 173 L CA 0.167 55.096 54.840 0.148 0.000 0.815 173 L CB 0.726 42.847 42.059 0.104 0.000 1.162 173 L HN 0.774 nan 8.230 nan 0.000 0.435 174 S N 4.619 120.354 115.700 0.059 0.000 2.600 174 S HA 0.303 4.773 4.470 0.001 0.000 0.265 174 S C -2.119 172.277 174.600 -0.340 0.000 1.325 174 S CA -0.791 57.273 58.200 -0.226 0.000 1.002 174 S CB 0.502 63.649 63.200 -0.088 0.000 0.921 174 S HN 0.455 nan 8.310 nan 0.000 0.554 175 P HA 0.054 nan 4.420 nan 0.000 0.266 175 P C -0.499 176.668 177.300 -0.221 0.000 1.193 175 P CA 0.277 63.144 63.100 -0.388 0.000 0.770 175 P CB 0.126 31.550 31.700 -0.461 0.000 0.836 176 R N -0.411 119.994 120.500 -0.158 0.000 2.965 176 R HA -0.126 4.215 4.340 0.001 0.000 0.245 176 R C 0.214 176.473 176.300 -0.069 0.000 0.861 176 R CA 0.746 56.788 56.100 -0.097 0.000 0.614 176 R CB -2.168 28.072 30.300 -0.101 0.000 1.229 176 R HN 0.715 nan 8.270 nan 0.000 0.503 177 S N -0.774 114.898 115.700 -0.046 0.000 2.776 177 S HA 0.714 5.184 4.470 0.001 0.000 0.292 177 S C -0.903 173.702 174.600 0.008 0.000 1.187 177 S CA -0.700 57.488 58.200 -0.019 0.000 0.834 177 S CB 2.904 66.093 63.200 -0.019 0.000 1.199 177 S HN 0.445 nan 8.310 nan 0.000 0.514 178 E N -0.351 119.863 120.200 0.022 0.000 2.407 178 E HA 0.622 4.972 4.350 0.001 0.000 0.279 178 E C -1.846 174.782 176.600 0.047 0.000 1.012 178 E CA -1.001 55.422 56.400 0.038 0.000 0.800 178 E CB 1.654 31.374 29.700 0.033 0.000 1.276 178 E HN 0.938 nan 8.360 nan 0.000 0.452 179 Q N 0.586 120.422 119.800 0.060 0.000 2.545 179 Q HA 0.354 4.694 4.340 0.001 0.000 0.273 179 Q C -1.551 174.494 176.000 0.076 0.000 0.975 179 Q CA -0.887 54.954 55.803 0.063 0.000 0.876 179 Q CB 1.729 30.508 28.738 0.068 0.000 1.472 179 Q HN 0.516 nan 8.270 nan 0.000 0.389 180 T N 1.824 116.417 114.554 0.065 0.000 2.856 180 T HA 0.535 4.885 4.350 0.001 0.000 0.292 180 T C 0.101 174.848 174.700 0.079 0.000 0.980 180 T CA -0.325 61.820 62.100 0.074 0.000 1.091 180 T CB 1.054 69.950 68.868 0.047 0.000 0.936 180 T HN 0.618 nan 8.240 nan 0.000 0.503 181 V N -1.496 118.490 119.914 0.120 0.000 2.769 181 V HA 0.973 5.093 4.120 0.001 0.000 0.312 181 V C -0.036 176.125 176.094 0.113 0.000 1.061 181 V CA -1.501 60.863 62.300 0.107 0.000 0.931 181 V CB 0.897 32.851 31.823 0.219 0.000 1.010 181 V HN 0.979 nan 8.190 nan 0.000 0.433 182 K N 1.010 121.434 120.400 0.039 0.000 2.270 182 K HA 0.792 5.112 4.320 0.001 0.000 0.276 182 K C 0.210 176.890 176.600 0.135 0.000 1.023 182 K CA 0.320 56.635 56.287 0.046 0.000 0.955 182 K CB 0.876 33.371 32.500 -0.008 0.000 0.975 182 K HN 2.153 nan 8.250 nan 0.000 0.471 183 S N -0.470 115.309 115.700 0.130 0.000 2.680 183 S HA 0.593 5.063 4.470 0.001 0.000 0.284 183 S C -0.757 173.862 174.600 0.032 0.000 1.055 183 S CA -0.045 58.274 58.200 0.198 0.000 0.849 183 S CB 0.412 63.865 63.200 0.422 0.000 1.068 183 S HN 1.865 nan 8.310 nan 0.000 0.453 184 A N 2.902 125.679 122.820 -0.072 0.000 2.327 184 A HA 0.546 4.866 4.320 0.001 0.000 0.255 184 A C 0.404 177.635 177.584 -0.587 0.000 1.099 184 A CA -0.368 51.487 52.037 -0.303 0.000 0.801 184 A CB 0.023 18.845 19.000 -0.297 0.000 1.062 184 A HN 0.821 nan 8.150 nan 0.000 0.496 185 N N -0.561 117.841 118.700 -0.495 0.000 2.518 185 N HA 0.384 5.125 4.740 0.001 0.000 0.283 185 N C -1.725 173.524 175.510 -0.434 0.000 1.119 185 N CA 0.349 53.177 53.050 -0.370 0.000 0.983 185 N CB 0.393 38.762 38.487 -0.197 0.000 1.139 185 N HN 0.493 nan 8.380 nan 0.000 0.465 186 Y N 1.479 121.919 120.300 0.234 0.000 2.477 186 Y HA 0.239 4.789 4.550 0.000 0.000 0.347 186 Y C 1.311 177.306 175.900 0.159 0.000 0.981 186 Y CA -1.036 57.171 58.100 0.179 0.000 1.033 186 Y CB 1.534 40.099 38.460 0.176 0.000 1.245 186 Y HN 0.504 nan 8.280 nan 0.000 0.455 187 N N 0.934 119.811 118.700 0.294 0.000 2.080 187 N HA -0.104 4.636 4.740 0.001 0.000 0.189 187 N C 0.283 175.905 175.510 0.187 0.000 1.036 187 N CA 1.671 54.837 53.050 0.194 0.000 0.846 187 N CB 0.154 38.732 38.487 0.150 0.000 1.015 187 N HN 0.746 nan 8.380 nan 0.000 0.423 188 T N -0.017 114.662 114.554 0.208 0.000 3.060 188 T HA 0.509 4.859 4.350 0.001 0.000 0.367 188 T C -2.906 171.903 174.700 0.182 0.000 1.229 188 T CA -1.997 60.196 62.100 0.154 0.000 1.104 188 T CB 1.804 70.755 68.868 0.139 0.000 1.083 188 T HN -0.092 nan 8.240 nan 0.000 0.524 189 P HA 0.260 nan 4.420 nan 0.000 0.268 189 P C -1.104 176.234 177.300 0.064 0.000 1.205 189 P CA -0.192 62.952 63.100 0.073 0.000 0.771 189 P CB 0.191 31.791 31.700 -0.166 0.000 0.858 190 Y N 1.651 121.914 120.300 -0.061 0.000 2.409 190 Y HA 0.588 5.139 4.550 0.001 0.000 0.343 190 Y C 0.042 175.921 175.900 -0.034 0.000 0.973 190 Y CA -0.708 57.402 58.100 0.017 0.000 1.064 190 Y CB 1.717 40.133 38.460 -0.073 0.000 1.207 190 Y HN 0.198 nan 8.280 nan 0.000 0.452 191 L N 2.418 123.777 121.223 0.227 0.000 2.386 191 L HA 0.749 5.089 4.340 0.001 0.000 0.271 191 L C -0.619 176.328 176.870 0.128 0.000 0.993 191 L CA -0.399 54.505 54.840 0.107 0.000 0.819 191 L CB 1.790 43.953 42.059 0.174 0.000 1.294 191 L HN 0.622 nan 8.230 nan 0.000 0.414 192 S N 2.946 118.655 115.700 0.015 0.000 2.501 192 S HA 0.750 5.220 4.470 0.001 0.000 0.301 192 S C -1.193 173.450 174.600 0.070 0.000 1.096 192 S CA -0.360 57.834 58.200 -0.010 0.000 1.063 192 S CB 1.097 64.247 63.200 -0.082 0.000 1.042 192 S HN 0.559 nan 8.310 nan 0.000 0.494 193 Y N 1.171 121.457 120.300 -0.023 0.000 2.615 193 Y HA 0.735 5.285 4.550 0.001 0.000 0.341 193 Y C -1.309 174.594 175.900 0.005 0.000 1.089 193 Y CA -1.448 56.651 58.100 -0.001 0.000 1.049 193 Y CB 0.726 39.180 38.460 -0.010 0.000 1.296 193 Y HN 0.474 nan 8.280 nan 0.000 0.470 194 I N 3.850 124.527 120.570 0.178 0.000 2.321 194 I HA 0.268 4.438 4.170 0.001 0.000 0.291 194 I C -0.547 175.695 176.117 0.208 0.000 0.998 194 I CA -0.663 60.699 61.300 0.104 0.000 1.227 194 I CB 0.936 39.022 38.000 0.144 0.000 1.368 194 I HN 0.760 nan 8.210 nan 0.000 0.466 195 N N 4.002 122.767 118.700 0.108 0.000 2.418 195 N HA 0.120 4.861 4.740 0.001 0.000 0.283 195 N C 0.430 175.980 175.510 0.067 0.000 1.267 195 N CA -0.482 52.645 53.050 0.128 0.000 0.975 195 N CB 0.363 38.901 38.487 0.084 0.000 1.167 195 N HN 0.346 nan 8.380 nan 0.000 0.581 196 D N -1.276 119.096 120.400 -0.048 0.000 2.190 196 D HA -0.176 4.465 4.640 0.001 0.000 0.200 196 D C 0.901 177.027 176.300 -0.289 0.000 0.992 196 D CA 1.613 55.499 54.000 -0.191 0.000 0.854 196 D CB -0.309 40.240 40.800 -0.420 0.000 0.936 196 D HN 0.592 nan 8.370 nan 0.000 0.462 197 Y N -1.113 119.224 120.300 0.063 0.000 2.482 197 Y HA 0.306 4.856 4.550 0.000 0.000 0.270 197 Y C 1.948 177.868 175.900 0.034 0.000 1.152 197 Y CA 0.247 58.370 58.100 0.038 0.000 1.292 197 Y CB 0.710 39.174 38.460 0.008 0.000 1.070 197 Y HN 0.027 nan 8.280 nan 0.000 0.528 198 G N -0.169 108.717 108.800 0.144 0.000 2.176 198 G HA2 -0.210 3.750 3.960 0.001 0.000 0.232 198 G HA3 -0.210 3.750 3.960 0.001 0.000 0.232 198 G C 0.662 175.599 174.900 0.061 0.000 0.986 198 G CA -0.280 44.880 45.100 0.101 0.000 0.643 198 G HN 0.679 nan 8.290 nan 0.000 0.522 199 G N -0.474 108.363 108.800 0.062 0.000 2.606 199 G HA2 0.538 4.498 3.960 0.001 0.000 0.252 199 G HA3 0.538 4.498 3.960 0.001 0.000 0.252 199 G C 0.099 174.942 174.900 -0.095 0.000 1.206 199 G CA -0.564 44.528 45.100 -0.013 0.000 0.861 199 G HN 0.486 nan 8.290 nan 0.000 0.561 200 R N 1.619 122.030 120.500 -0.149 0.000 2.494 200 R HA 0.261 4.601 4.340 0.001 0.000 0.284 200 R C -2.587 173.517 176.300 -0.326 0.000 1.525 200 R CA -1.163 54.797 56.100 -0.232 0.000 1.460 200 R CB 1.499 31.724 30.300 -0.125 0.000 1.134 200 R HN 0.344 nan 8.270 nan 0.000 0.592 201 P HA 0.080 nan 4.420 nan 0.000 0.272 201 P C -0.586 176.477 177.300 -0.395 0.000 1.230 201 P CA -0.396 62.408 63.100 -0.493 0.000 0.788 201 P CB 0.888 32.208 31.700 -0.634 0.000 0.949 202 V N 2.402 122.220 119.914 -0.159 0.000 2.555 202 V HA 0.374 4.494 4.120 0.001 0.000 0.302 202 V C -0.183 175.936 176.094 0.042 0.000 1.038 202 V CA -0.633 61.653 62.300 -0.023 0.000 0.887 202 V CB 1.509 33.347 31.823 0.025 0.000 0.991 202 V HN 0.300 nan 8.190 nan 0.000 0.434 203 L N 2.651 123.932 121.223 0.097 0.000 2.330 203 L HA 0.680 5.020 4.340 0.001 0.000 0.271 203 L C 0.211 177.007 176.870 -0.123 0.000 1.013 203 L CA 0.162 54.989 54.840 -0.021 0.000 0.816 203 L CB 1.972 44.013 42.059 -0.030 0.000 1.287 203 L HN 0.737 nan 8.230 nan 0.000 0.435 204 S N 1.341 116.823 115.700 -0.364 0.000 2.478 204 S HA 0.743 5.213 4.470 0.001 0.000 0.312 204 S C -1.006 173.287 174.600 -0.512 0.000 1.094 204 S CA -0.357 57.492 58.200 -0.586 0.000 1.081 204 S CB 0.209 63.058 63.200 -0.584 0.000 1.007 204 S HN 0.235 nan 8.310 nan 0.000 0.475 205 F N 3.877 123.605 119.950 -0.371 0.000 2.458 205 F HA 0.626 5.153 4.527 0.001 0.000 0.330 205 F C 0.277 175.983 175.800 -0.158 0.000 1.082 205 F CA -1.031 56.847 58.000 -0.204 0.000 0.995 205 F CB 1.296 40.203 39.000 -0.155 0.000 1.170 205 F HN 0.336 nan 8.300 nan 0.000 0.478 206 I N 2.774 123.391 120.570 0.077 0.000 2.465 206 I HA 0.455 4.625 4.170 0.001 0.000 0.291 206 I C -1.194 174.979 176.117 0.094 0.000 1.014 206 I CA -0.611 60.719 61.300 0.049 0.000 1.093 206 I CB 1.097 39.097 38.000 -0.000 0.000 1.267 206 I HN 0.529 nan 8.210 nan 0.000 0.431 207 c N 5.907 124.563 118.600 0.092 0.000 2.366 207 c HA 0.439 5.009 4.570 0.001 0.000 0.345 207 c C 0.662 174.794 174.090 0.069 0.000 1.209 207 c CA -0.717 55.670 56.329 0.096 0.000 2.050 207 c CB 0.722 43.301 42.510 0.115 0.000 2.359 207 c HN 0.828 nan 8.230 nan 0.000 0.527 208 N N 0.660 119.399 118.700 0.065 0.000 2.841 208 N HA 0.461 5.202 4.740 0.001 0.000 0.257 208 N C 0.487 176.024 175.510 0.045 0.000 1.396 208 N CA 0.649 53.727 53.050 0.047 0.000 0.823 208 N CB 0.097 38.609 38.487 0.040 0.000 1.162 208 N HN 1.103 nan 8.380 nan 0.000 0.503 209 G N 1.282 110.109 108.800 0.045 0.000 2.742 209 G HA2 -0.341 3.620 3.960 0.001 0.000 0.255 209 G HA3 -0.341 3.620 3.960 0.001 0.000 0.255 209 G C 0.588 175.514 174.900 0.044 0.000 1.322 209 G CA 0.315 45.437 45.100 0.037 0.000 0.967 209 G HN 0.689 nan 8.290 nan 0.000 0.556 210 S N -0.056 115.667 115.700 0.039 0.000 2.535 210 S HA 0.366 4.837 4.470 0.001 0.000 0.214 210 S C 0.965 175.609 174.600 0.073 0.000 0.980 210 S CA 1.044 59.268 58.200 0.040 0.000 0.907 210 S CB 0.406 63.614 63.200 0.012 0.000 0.790 210 S HN 0.751 nan 8.310 nan 0.000 0.510 211 R N 0.769 121.312 120.500 0.072 0.000 2.255 211 R HA 0.549 4.889 4.340 0.001 0.000 0.326 211 R C -1.461 174.901 176.300 0.103 0.000 0.986 211 R CA -0.444 55.706 56.100 0.084 0.000 0.847 211 R CB 0.465 30.803 30.300 0.064 0.000 1.111 211 R HN 0.311 nan 8.270 nan 0.000 0.452 212 c N 2.969 121.644 118.600 0.125 0.000 2.382 212 c HA 0.670 5.241 4.570 0.001 0.000 0.327 212 c C -0.201 174.060 174.090 0.285 0.000 1.250 212 c CA -0.713 55.718 56.329 0.170 0.000 1.707 212 c CB 1.130 43.715 42.510 0.125 0.000 2.272 212 c HN 0.913 nan 8.230 nan 0.000 0.506 213 S N 0.977 116.848 115.700 0.284 0.000 2.570 213 S HA 0.709 5.179 4.470 0.001 0.000 0.286 213 S C -0.856 173.719 174.600 -0.040 0.000 1.099 213 S CA -0.670 57.658 58.200 0.213 0.000 0.913 213 S CB 0.807 64.053 63.200 0.078 0.000 1.085 213 S HN 0.558 nan 8.310 nan 0.000 0.480 214 V N 2.138 121.814 119.914 -0.396 0.000 2.557 214 V HA 0.377 4.498 4.120 0.001 0.000 0.301 214 V C 1.338 177.243 176.094 -0.316 0.000 1.026 214 V CA 0.521 62.427 62.300 -0.656 0.000 1.137 214 V CB -1.213 30.248 31.823 -0.604 0.000 0.917 214 V HN 1.204 nan 8.190 nan 0.000 0.484 215 K N 3.148 123.374 120.400 -0.291 0.000 2.397 215 K HA 0.562 4.882 4.320 0.001 0.000 0.265 215 K C 0.179 176.695 176.600 -0.139 0.000 0.982 215 K CA 0.627 56.812 56.287 -0.170 0.000 0.931 215 K CB -0.039 32.365 32.500 -0.159 0.000 0.943 215 K HN 1.470 nan 8.250 nan 0.000 0.501 216 K N 0.000 120.343 120.400 -0.094 0.000 2.780 216 K HA 0.000 4.320 4.320 0.001 0.000 0.191 216 K CA 0.000 nan 56.287 nan 0.000 0.838 216 K CB 0.000 nan 32.500 nan 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543