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 1l0x_1_B DATA FIRST_RESID 1 DATA SEQUENCE QQDPDPSQLH RSSLVKNLQN IYFLYEGDPV THENVKSVDQ LLSHDLIYNV DATA SEQUENCE SGPNYDKLKT ELKNQEMATL FKDKNVDIYG VEYYHLcYLS ENAERSAcIY DATA SEQUENCE GGVTNHEGNH LEIPKKIVVK VSIDGIQSLS FDIETNKKMV TAQELDYKVR DATA SEQUENCE KYLTDNKQLY TNGPSKYETG YIKFIPKNKE SFWFDFFPEP EFTQSKYLMI DATA SEQUENCE YKDNETLDSN TSQIEVYLTT K 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.157 176.000 0.262 0.000 1.003 1 Q CA 0.000 55.879 55.803 0.126 0.000 1.022 1 Q CB 0.000 28.800 28.738 0.103 0.000 1.108 2 Q N 1.218 121.159 119.800 0.234 0.000 2.304 2 Q HA 0.344 4.684 4.340 -0.000 0.000 0.260 2 Q C -0.151 176.041 176.000 0.320 0.000 0.965 2 Q CA 0.120 56.052 55.803 0.215 0.000 0.898 2 Q CB -0.087 nan 28.738 nan 0.000 1.196 2 Q HN 0.464 nan 8.270 nan 0.000 0.402 3 D N 2.869 123.371 120.400 0.169 0.000 2.631 3 D HA 0.031 4.671 4.640 -0.000 0.000 0.225 3 D C -1.858 174.290 176.300 -0.254 0.000 1.189 3 D CA 0.786 54.733 54.000 -0.089 0.000 0.871 3 D CB 0.490 41.199 40.800 -0.150 0.000 1.224 3 D HN 0.597 nan 8.370 nan 0.000 0.510 4 P HA 0.205 nan 4.420 nan 0.000 0.287 4 P C -1.189 175.795 177.300 -0.526 0.000 1.270 4 P CA -0.678 61.949 63.100 -0.788 0.000 0.844 4 P CB 1.154 31.808 31.700 -1.744 0.000 1.068 5 D N 2.687 122.891 120.400 -0.327 0.000 2.229 5 D HA 0.196 4.835 4.640 -0.000 0.000 0.249 5 D C -1.936 174.228 176.300 -0.226 0.000 1.027 5 D CA -1.709 52.157 54.000 -0.224 0.000 0.923 5 D CB 0.358 41.082 40.800 -0.126 0.000 1.174 5 D HN 0.103 nan 8.370 nan 0.000 0.443 6 P HA -0.208 nan 4.420 nan 0.000 0.216 6 P C 1.445 178.692 177.300 -0.088 0.000 1.154 6 P CA 1.714 64.738 63.100 -0.127 0.000 0.865 6 P CB 0.058 31.709 31.700 -0.083 0.000 0.789 7 S N -2.480 113.180 115.700 -0.067 0.000 2.515 7 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 7 S C 2.102 176.692 174.600 -0.017 0.000 0.987 7 S CA 1.066 59.249 58.200 -0.028 0.000 0.936 7 S CB -1.309 61.880 63.200 -0.018 0.000 0.766 7 S HN 0.252 nan 8.310 nan 0.000 0.528 8 Q N 0.692 120.453 119.800 -0.065 0.000 2.424 8 Q HA 0.522 4.862 4.340 -0.000 0.000 0.204 8 Q C 0.836 176.793 176.000 -0.071 0.000 0.933 8 Q CA 0.343 56.117 55.803 -0.048 0.000 0.929 8 Q CB -0.557 28.132 28.738 -0.081 0.000 1.037 8 Q HN 0.747 nan 8.270 nan 0.000 0.511 9 L N 0.877 122.042 121.223 -0.098 0.000 2.379 9 L HA 0.394 4.734 4.340 -0.000 0.000 0.269 9 L C -0.170 176.771 176.870 0.119 0.000 1.084 9 L CA -1.106 53.694 54.840 -0.066 0.000 0.802 9 L CB 1.481 43.479 42.059 -0.102 0.000 1.175 9 L HN 0.464 nan 8.230 nan 0.000 0.448 10 H N 1.739 120.904 119.070 0.158 0.000 2.610 10 H HA 0.275 4.831 4.556 -0.000 0.000 0.336 10 H C -0.488 174.903 175.328 0.104 0.000 1.087 10 H CA -0.752 55.391 56.048 0.158 0.000 1.405 10 H CB 0.924 30.828 29.762 0.238 0.000 1.460 10 H HN 0.378 nan 8.280 nan 0.000 0.538 11 R N 1.362 121.942 120.500 0.133 0.000 2.254 11 R HA 0.035 4.375 4.340 -0.000 0.000 0.318 11 R C 1.136 177.350 176.300 -0.144 0.000 1.031 11 R CA -0.176 55.903 56.100 -0.035 0.000 0.905 11 R CB 1.168 31.456 30.300 -0.021 0.000 1.050 11 R HN 0.740 nan 8.270 nan 0.000 0.456 12 S N 1.237 116.671 115.700 -0.444 0.000 2.383 12 S HA -0.188 4.281 4.470 -0.000 0.000 0.227 12 S C 1.842 176.334 174.600 -0.181 0.000 1.026 12 S CA 1.394 59.298 58.200 -0.494 0.000 0.981 12 S CB -0.202 62.392 63.200 -1.010 0.000 0.818 12 S HN 0.670 nan 8.310 nan 0.000 0.472 13 S N 1.326 116.936 115.700 -0.151 0.000 2.500 13 S HA 0.074 4.544 4.470 -0.000 0.000 0.239 13 S C 1.256 175.833 174.600 -0.039 0.000 0.989 13 S CA 0.600 58.756 58.200 -0.074 0.000 0.951 13 S CB -0.599 62.563 63.200 -0.064 0.000 0.759 13 S HN 0.398 nan 8.310 nan 0.000 0.523 14 L N 1.426 122.627 121.223 -0.037 0.000 2.628 14 L HA 0.398 4.738 4.340 -0.000 0.000 0.229 14 L C -0.180 176.699 176.870 0.015 0.000 1.137 14 L CA 0.138 54.972 54.840 -0.010 0.000 0.909 14 L CB 0.280 42.332 42.059 -0.010 0.000 1.137 14 L HN 0.159 nan 8.230 nan 0.000 0.470 15 V N -0.408 119.523 119.914 0.029 0.000 2.347 15 V HA 0.188 4.308 4.120 -0.000 0.000 0.280 15 V C 1.370 177.521 176.094 0.094 0.000 1.021 15 V CA -0.675 61.679 62.300 0.090 0.000 0.847 15 V CB 1.642 33.536 31.823 0.119 0.000 0.990 15 V HN 0.206 nan 8.190 nan 0.000 0.444 16 K N 3.464 123.922 120.400 0.097 0.000 2.025 16 K HA -0.017 4.303 4.320 -0.000 0.000 0.207 16 K C 0.672 177.310 176.600 0.063 0.000 1.049 16 K CA 1.172 57.496 56.287 0.061 0.000 0.933 16 K CB 0.194 32.718 32.500 0.040 0.000 0.714 16 K HN 0.624 nan 8.250 nan 0.000 0.438 17 N N 1.710 120.471 118.700 0.102 0.000 2.806 17 N HA 0.022 4.762 4.740 -0.000 0.000 0.315 17 N C 0.276 175.897 175.510 0.185 0.000 1.738 17 N CA -0.009 53.085 53.050 0.073 0.000 0.993 17 N CB 1.140 39.611 38.487 -0.026 0.000 1.324 17 N HN 0.087 nan 8.380 nan 0.000 0.493 18 L N 1.581 122.903 121.223 0.164 0.000 2.353 18 L HA -0.122 4.218 4.340 -0.000 0.000 0.220 18 L C 2.470 179.360 176.870 0.034 0.000 1.133 18 L CA 1.550 56.484 54.840 0.157 0.000 0.798 18 L CB -0.094 42.043 42.059 0.130 0.000 0.922 18 L HN 0.328 nan 8.230 nan 0.000 0.445 19 Q N -1.330 118.422 119.800 -0.080 0.000 2.364 19 Q HA -0.185 4.154 4.340 -0.000 0.000 0.207 19 Q C 0.999 176.686 176.000 -0.521 0.000 0.970 19 Q CA 1.291 56.896 55.803 -0.330 0.000 0.888 19 Q CB -0.790 27.688 28.738 -0.434 0.000 0.951 19 Q HN 0.514 nan 8.270 nan 0.000 0.469 20 N N 0.342 118.958 118.700 -0.139 0.000 2.521 20 N HA 0.042 4.782 4.740 -0.000 0.000 0.188 20 N C 1.220 176.812 175.510 0.136 0.000 1.146 20 N CA 0.328 53.408 53.050 0.050 0.000 0.893 20 N CB 0.247 38.804 38.487 0.116 0.000 0.975 20 N HN 0.275 nan 8.380 nan 0.000 0.451 21 I N -0.629 119.942 120.570 0.001 0.000 2.810 21 I HA -0.100 4.070 4.170 -0.000 0.000 0.262 21 I C 2.016 178.004 176.117 -0.214 0.000 1.131 21 I CA 0.306 61.488 61.300 -0.196 0.000 1.453 21 I CB -1.039 36.632 38.000 -0.549 0.000 1.161 21 I HN 0.033 nan 8.210 nan 0.000 0.444 22 Y N 2.300 122.385 120.300 -0.359 0.000 2.053 22 Y HA -0.305 4.245 4.550 -0.000 0.000 0.277 22 Y C 2.528 178.470 175.900 0.070 0.000 1.159 22 Y CA 1.760 59.761 58.100 -0.165 0.000 1.125 22 Y CB -1.053 37.280 38.460 -0.213 0.000 0.969 22 Y HN 0.033 nan 8.280 nan 0.000 0.492 23 F N -0.073 119.869 119.950 -0.013 0.000 2.087 23 F HA -0.367 4.160 4.527 -0.000 0.000 0.299 23 F C 2.385 178.126 175.800 -0.098 0.000 1.100 23 F CA 1.259 59.196 58.000 -0.105 0.000 1.226 23 F CB -0.662 38.376 39.000 0.062 0.000 0.983 23 F HN 0.126 nan 8.300 nan 0.000 0.479 24 L N -1.259 120.032 121.223 0.115 0.000 1.989 24 L HA -0.263 4.077 4.340 -0.000 0.000 0.211 24 L C 2.075 178.873 176.870 -0.119 0.000 1.071 24 L CA 1.667 56.471 54.840 -0.061 0.000 0.749 24 L CB -0.892 41.026 42.059 -0.234 0.000 0.890 24 L HN 0.176 nan 8.230 nan 0.000 0.431 25 Y N -1.444 118.952 120.300 0.159 0.000 2.500 25 Y HA -0.029 4.521 4.550 -0.000 0.000 0.270 25 Y C 2.567 178.509 175.900 0.070 0.000 1.134 25 Y CA 0.150 58.366 58.100 0.193 0.000 1.293 25 Y CB 0.094 38.670 38.460 0.194 0.000 1.063 25 Y HN 0.138 nan 8.280 nan 0.000 0.534 26 E N 1.113 121.337 120.200 0.040 0.000 2.122 26 E HA 0.018 4.368 4.350 -0.000 0.000 0.190 26 E C 1.181 177.778 176.600 -0.005 0.000 0.977 26 E CA 0.559 56.888 56.400 -0.118 0.000 0.820 26 E CB -0.116 29.170 29.700 -0.690 0.000 0.770 26 E HN 0.346 nan 8.360 nan 0.000 0.462 27 G N 0.592 109.416 108.800 0.040 0.000 2.557 27 G HA2 0.162 4.122 3.960 -0.000 0.000 0.292 27 G HA3 0.162 4.122 3.960 -0.000 0.000 0.292 27 G C -0.433 174.560 174.900 0.156 0.000 1.237 27 G CA -0.537 44.605 45.100 0.070 0.000 0.978 27 G HN 0.027 nan 8.290 nan 0.000 0.498 28 D N 0.864 121.310 120.400 0.076 0.000 2.399 28 D HA 0.260 4.900 4.640 -0.000 0.000 0.241 28 D C -1.445 174.758 176.300 -0.160 0.000 1.133 28 D CA -0.318 53.695 54.000 0.021 0.000 0.890 28 D CB 1.396 42.179 40.800 -0.027 0.000 1.201 28 D HN 0.126 nan 8.370 nan 0.000 0.432 29 P HA 0.162 nan 4.420 nan 0.000 0.284 29 P C -0.717 176.268 177.300 -0.524 0.000 1.292 29 P CA -0.616 62.048 63.100 -0.726 0.000 0.800 29 P CB 0.966 31.856 31.700 -1.350 0.000 1.188 30 V N 0.660 120.258 119.914 -0.527 0.000 2.350 30 V HA 0.475 4.595 4.120 -0.000 0.000 0.276 30 V C -0.433 175.286 176.094 -0.627 0.000 1.028 30 V CA 0.039 62.070 62.300 -0.448 0.000 0.860 30 V CB 0.242 31.856 31.823 -0.349 0.000 0.990 30 V HN 0.859 nan 8.190 nan 0.000 0.453 31 T N 3.377 117.511 114.554 -0.699 0.000 2.861 31 T HA 0.667 5.016 4.350 -0.000 0.000 0.287 31 T C -0.956 173.347 174.700 -0.662 0.000 1.003 31 T CA -0.628 61.107 62.100 -0.608 0.000 0.977 31 T CB 1.525 70.097 68.868 -0.494 0.000 0.996 31 T HN 0.759 nan 8.240 nan 0.000 0.448 32 H N 1.545 120.549 119.070 -0.109 0.000 2.877 32 H HA 0.438 4.994 4.556 -0.000 0.000 0.347 32 H C -0.848 174.444 175.328 -0.059 0.000 1.042 32 H CA -0.633 55.367 56.048 -0.081 0.000 1.276 32 H CB 2.021 31.720 29.762 -0.105 0.000 1.681 32 H HN 0.635 nan 8.280 nan 0.000 0.521 33 E N 2.304 122.548 120.200 0.074 0.000 2.216 33 E HA 0.055 4.405 4.350 -0.000 0.000 0.279 33 E C 0.365 176.859 176.600 -0.176 0.000 0.997 33 E CA -0.511 55.875 56.400 -0.024 0.000 0.817 33 E CB 1.257 30.958 29.700 0.002 0.000 1.096 33 E HN 0.587 nan 8.360 nan 0.000 0.393 34 N N 1.740 120.216 118.700 -0.373 0.000 2.601 34 N HA -0.203 4.537 4.740 -0.000 0.000 0.298 34 N C -1.018 174.443 175.510 -0.081 0.000 1.227 34 N CA 0.808 53.664 53.050 -0.324 0.000 0.732 34 N CB -0.572 37.574 38.487 -0.568 0.000 0.964 34 N HN 0.290 nan 8.380 nan 0.000 0.549 35 V N -2.238 117.696 119.914 0.034 0.000 3.159 35 V HA 0.989 5.109 4.120 -0.000 0.000 0.308 35 V C -0.099 176.144 176.094 0.248 0.000 1.190 35 V CA -0.410 61.957 62.300 0.112 0.000 1.037 35 V CB 1.616 33.508 31.823 0.114 0.000 1.060 35 V HN 0.677 nan 8.190 nan 0.000 0.437 36 K N 0.323 120.847 120.400 0.208 0.000 2.426 36 K HA 0.862 5.182 4.320 -0.000 0.000 0.251 36 K C 0.082 176.535 176.600 -0.245 0.000 0.941 36 K CA -0.113 56.238 56.287 0.107 0.000 0.808 36 K CB 1.461 33.983 32.500 0.036 0.000 1.265 36 K HN 1.859 nan 8.250 nan 0.000 0.432 37 S N 0.069 115.410 115.700 -0.599 0.000 2.540 37 S HA 0.113 4.583 4.470 -0.000 0.000 0.272 37 S C 0.709 175.045 174.600 -0.440 0.000 1.357 37 S CA 0.914 58.575 58.200 -0.898 0.000 1.011 37 S CB 0.205 63.102 63.200 -0.505 0.000 0.852 37 S HN 0.970 nan 8.310 nan 0.000 0.535 38 V N 1.812 121.505 119.914 -0.369 0.000 3.294 38 V HA 0.325 4.445 4.120 -0.000 0.000 0.255 38 V C 0.154 176.160 176.094 -0.148 0.000 1.528 38 V CA 0.626 62.808 62.300 -0.196 0.000 1.086 38 V CB 0.661 32.396 31.823 -0.147 0.000 0.906 38 V HN 0.942 nan 8.190 nan 0.000 0.433 39 D N -1.276 119.024 120.400 -0.167 0.000 2.921 39 D HA 0.533 5.173 4.640 -0.000 0.000 0.329 39 D C -1.208 175.023 176.300 -0.115 0.000 1.293 39 D CA -0.262 53.670 54.000 -0.113 0.000 0.964 39 D CB 1.754 42.503 40.800 -0.085 0.000 1.435 39 D HN 0.051 nan 8.370 nan 0.000 0.548 40 Q N 0.013 119.762 119.800 -0.086 0.000 2.617 40 Q HA 0.334 4.674 4.340 -0.000 0.000 0.270 40 Q C -1.600 174.357 176.000 -0.072 0.000 0.967 40 Q CA -0.530 55.223 55.803 -0.082 0.000 0.887 40 Q CB 1.365 30.059 28.738 -0.073 0.000 1.516 40 Q HN 0.428 nan 8.270 nan 0.000 0.395 41 L N 2.872 124.044 121.223 -0.085 0.000 2.546 41 L HA 0.503 4.843 4.340 -0.000 0.000 0.182 41 L C -0.352 176.471 176.870 -0.079 0.000 1.167 41 L CA 0.823 55.618 54.840 -0.074 0.000 0.845 41 L CB 0.379 42.392 42.059 -0.076 0.000 1.134 41 L HN 0.681 nan 8.230 nan 0.000 0.500 42 L N -0.433 120.710 121.223 -0.135 0.000 2.416 42 L HA 0.282 4.622 4.340 -0.000 0.000 0.263 42 L C 1.724 178.515 176.870 -0.131 0.000 1.065 42 L CA 0.324 55.080 54.840 -0.140 0.000 0.798 42 L CB 1.348 43.249 42.059 -0.264 0.000 1.267 42 L HN 0.294 nan 8.230 nan 0.000 0.467 43 S N -1.103 114.581 115.700 -0.027 0.000 2.428 43 S HA -0.162 4.307 4.470 -0.000 0.000 0.230 43 S C 1.311 175.943 174.600 0.054 0.000 1.014 43 S CA 0.900 59.117 58.200 0.028 0.000 0.957 43 S CB -0.407 62.840 63.200 0.079 0.000 0.784 43 S HN 0.804 nan 8.310 nan 0.000 0.499 44 H N 0.839 119.932 119.070 0.040 0.000 2.519 44 H HA 0.397 4.953 4.556 -0.000 0.000 0.289 44 H C -0.570 174.795 175.328 0.061 0.000 1.040 44 H CA 0.053 56.135 56.048 0.055 0.000 1.165 44 H CB -0.616 29.181 29.762 0.059 0.000 1.462 44 H HN 0.664 nan 8.280 nan 0.000 0.555 45 D N 0.401 120.680 120.400 -0.202 0.000 2.531 45 D HA 0.538 5.177 4.640 -0.000 0.000 0.244 45 D C -0.715 175.556 176.300 -0.050 0.000 1.090 45 D CA -0.889 53.034 54.000 -0.129 0.000 0.989 45 D CB 1.835 42.492 40.800 -0.239 0.000 1.433 45 D HN 0.105 nan 8.370 nan 0.000 0.492 46 L N 0.096 121.320 121.223 0.000 0.000 2.401 46 L HA 0.541 4.881 4.340 -0.000 0.000 0.266 46 L C -0.722 176.163 176.870 0.027 0.000 0.991 46 L CA -1.074 53.771 54.840 0.008 0.000 0.818 46 L CB 1.955 44.092 42.059 0.130 0.000 1.321 46 L HN 0.427 nan 8.230 nan 0.000 0.413 47 I N 1.641 122.151 120.570 -0.100 0.000 2.441 47 I HA 0.426 4.596 4.170 -0.000 0.000 0.295 47 I C -1.166 174.855 176.117 -0.161 0.000 0.994 47 I CA -0.637 60.636 61.300 -0.045 0.000 1.144 47 I CB 1.784 39.738 38.000 -0.077 0.000 1.314 47 I HN 0.370 nan 8.210 nan 0.000 0.445 48 Y N 2.786 123.039 120.300 -0.078 0.000 2.524 48 Y HA 0.271 4.821 4.550 -0.000 0.000 0.344 48 Y C 0.300 176.155 175.900 -0.075 0.000 1.012 48 Y CA -0.983 57.071 58.100 -0.077 0.000 1.068 48 Y CB 1.417 39.820 38.460 -0.094 0.000 1.249 48 Y HN 0.445 nan 8.280 nan 0.000 0.468 49 N N 1.549 120.278 118.700 0.048 0.000 3.331 49 N HA 0.343 5.082 4.740 -0.000 0.000 0.303 49 N C -1.351 174.142 175.510 -0.029 0.000 1.326 49 N CA -0.234 52.817 53.050 0.003 0.000 1.207 49 N CB 0.044 38.515 38.487 -0.026 0.000 1.477 49 N HN 0.402 nan 8.380 nan 0.000 0.541 50 V N -2.336 117.554 119.914 -0.040 0.000 2.881 50 V HA 0.717 4.837 4.120 -0.000 0.000 0.316 50 V C 0.258 176.325 176.094 -0.046 0.000 1.070 50 V CA -0.729 61.451 62.300 -0.199 0.000 0.976 50 V CB 1.846 33.242 31.823 -0.713 0.000 1.038 50 V HN 0.005 nan 8.190 nan 0.000 0.446 51 S N 0.104 115.710 115.700 -0.156 0.000 2.599 51 S HA 0.981 5.451 4.470 -0.000 0.000 0.294 51 S C -0.005 174.178 174.600 -0.694 0.000 1.094 51 S CA -0.008 57.941 58.200 -0.419 0.000 0.931 51 S CB 1.851 64.894 63.200 -0.261 0.000 1.093 51 S HN 1.547 nan 8.310 nan 0.000 0.488 52 G N 0.655 108.661 108.800 -1.324 0.000 2.682 52 G HA2 0.546 4.506 3.960 -0.000 0.000 0.290 52 G HA3 0.546 4.506 3.960 -0.000 0.000 0.290 52 G C -2.729 171.883 174.900 -0.480 0.000 1.425 52 G CA -1.167 43.421 45.100 -0.853 0.000 0.807 52 G HN 0.412 nan 8.290 nan 0.000 0.482 53 P HA -0.141 nan 4.420 nan 0.000 0.219 53 P C 0.914 178.170 177.300 -0.073 0.000 1.153 53 P CA 1.324 64.364 63.100 -0.100 0.000 0.865 53 P CB 0.278 31.947 31.700 -0.052 0.000 0.788 54 N N -2.535 116.182 118.700 0.029 0.000 2.235 54 N HA 0.129 4.869 4.740 -0.000 0.000 0.231 54 N C -0.314 175.388 175.510 0.320 0.000 1.177 54 N CA -0.037 53.063 53.050 0.083 0.000 0.874 54 N CB 0.515 38.917 38.487 -0.143 0.000 1.097 54 N HN 0.360 nan 8.380 nan 0.000 0.518 55 Y N -2.937 117.423 120.300 0.100 0.000 2.592 55 Y HA 0.491 5.041 4.550 -0.000 0.000 0.334 55 Y C -0.638 175.283 175.900 0.035 0.000 1.136 55 Y CA -0.974 57.179 58.100 0.089 0.000 1.042 55 Y CB 0.884 39.409 38.460 0.107 0.000 1.325 55 Y HN -0.326 nan 8.280 nan 0.000 0.457 56 D N 0.814 121.294 120.400 0.133 0.000 2.500 56 D HA 0.199 4.839 4.640 -0.000 0.000 0.218 56 D C -0.693 175.669 176.300 0.104 0.000 1.140 56 D CA 0.359 54.378 54.000 0.033 0.000 0.830 56 D CB 0.822 41.626 40.800 0.005 0.000 1.055 56 D HN 0.545 nan 8.370 nan 0.000 0.512 57 K N 0.738 121.261 120.400 0.206 0.000 2.498 57 K HA 0.449 4.769 4.320 -0.000 0.000 0.254 57 K C -1.560 175.101 176.600 0.103 0.000 0.933 57 K CA -0.806 55.558 56.287 0.129 0.000 0.806 57 K CB 3.001 35.528 32.500 0.045 0.000 1.301 57 K HN -0.169 nan 8.250 nan 0.000 0.432 58 L N 2.279 123.526 121.223 0.039 0.000 2.365 58 L HA 0.511 4.851 4.340 -0.000 0.000 0.273 58 L C -1.274 175.550 176.870 -0.076 0.000 1.000 58 L CA -0.256 54.514 54.840 -0.117 0.000 0.819 58 L CB 1.559 43.559 42.059 -0.099 0.000 1.284 58 L HN 0.578 nan 8.230 nan 0.000 0.418 59 K N 2.239 122.525 120.400 -0.190 0.000 2.270 59 K HA 0.640 4.960 4.320 -0.000 0.000 0.255 59 K C -1.342 175.136 176.600 -0.203 0.000 0.936 59 K CA -0.430 55.767 56.287 -0.150 0.000 0.809 59 K CB 1.705 34.090 32.500 -0.192 0.000 1.131 59 K HN 0.665 nan 8.250 nan 0.000 0.427 60 T N 2.988 117.477 114.554 -0.108 0.000 2.906 60 T HA 0.248 4.598 4.350 -0.000 0.000 0.302 60 T C -1.204 173.457 174.700 -0.065 0.000 1.002 60 T CA -0.625 61.399 62.100 -0.127 0.000 0.988 60 T CB 0.685 69.493 68.868 -0.100 0.000 0.972 60 T HN 0.650 nan 8.240 nan 0.000 0.447 61 E N 4.355 124.507 120.200 -0.080 0.000 2.259 61 E HA 0.401 4.751 4.350 -0.000 0.000 0.281 61 E C -0.108 176.620 176.600 0.213 0.000 1.037 61 E CA -0.333 56.121 56.400 0.089 0.000 0.854 61 E CB 1.297 31.123 29.700 0.211 0.000 1.051 61 E HN 0.561 nan 8.360 nan 0.000 0.409 62 L N 2.505 123.867 121.223 0.232 0.000 2.492 62 L HA 0.265 4.605 4.340 -0.000 0.000 0.263 62 L C 1.800 178.801 176.870 0.217 0.000 1.062 62 L CA -0.559 54.400 54.840 0.198 0.000 0.817 62 L CB 0.475 42.634 42.059 0.166 0.000 1.441 62 L HN 0.520 nan 8.230 nan 0.000 0.493 63 K N 0.232 120.720 120.400 0.146 0.000 1.991 63 K HA -0.120 4.200 4.320 -0.000 0.000 0.212 63 K C 0.108 176.741 176.600 0.055 0.000 1.049 63 K CA 1.559 57.896 56.287 0.082 0.000 0.932 63 K CB 0.102 32.640 32.500 0.063 0.000 0.717 63 K HN 0.776 nan 8.250 nan 0.000 0.441 64 N N -2.247 116.513 118.700 0.101 0.000 2.934 64 N HA -0.058 4.682 4.740 -0.000 0.000 0.253 64 N C 0.031 175.630 175.510 0.147 0.000 1.466 64 N CA -0.663 52.439 53.050 0.087 0.000 0.858 64 N CB 0.978 39.487 38.487 0.037 0.000 1.459 64 N HN 0.005 nan 8.380 nan 0.000 0.532 65 Q N 0.178 120.058 119.800 0.133 0.000 2.173 65 Q HA -0.252 4.088 4.340 -0.000 0.000 0.208 65 Q C 0.593 176.648 176.000 0.092 0.000 0.989 65 Q CA 2.331 58.206 55.803 0.120 0.000 0.872 65 Q CB 0.007 28.797 28.738 0.086 0.000 0.909 65 Q HN 0.565 nan 8.270 nan 0.000 0.420 66 E N 0.516 120.760 120.200 0.073 0.000 2.038 66 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 66 E C 1.801 178.443 176.600 0.070 0.000 1.000 66 E CA 1.727 58.158 56.400 0.053 0.000 0.803 66 E CB -0.348 29.373 29.700 0.036 0.000 0.750 66 E HN 0.430 nan 8.360 nan 0.000 0.448 67 M N -0.087 119.580 119.600 0.111 0.000 2.213 67 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 67 M C 1.997 178.461 176.300 0.274 0.000 1.062 67 M CA 1.566 56.978 55.300 0.185 0.000 1.105 67 M CB -0.003 32.737 32.600 0.233 0.000 1.385 67 M HN 0.197 nan 8.290 nan 0.000 0.417 68 A N 0.186 123.131 122.820 0.209 0.000 1.845 68 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 68 A C 2.112 179.793 177.584 0.161 0.000 1.195 68 A CA 2.424 54.578 52.037 0.195 0.000 0.616 68 A CB -1.541 17.539 19.000 0.134 0.000 0.832 68 A HN 0.654 nan 8.150 nan 0.000 0.443 69 T N -1.874 112.738 114.554 0.097 0.000 3.051 69 T HA -0.045 4.305 4.350 -0.000 0.000 0.269 69 T C 1.592 176.312 174.700 0.034 0.000 1.127 69 T CA 1.297 63.431 62.100 0.056 0.000 1.107 69 T CB -0.336 68.550 68.868 0.031 0.000 0.898 69 T HN 0.261 nan 8.240 nan 0.000 0.517 70 L N -0.325 120.912 121.223 0.023 0.000 2.109 70 L HA 0.332 4.672 4.340 -0.000 0.000 0.207 70 L C 1.619 178.384 176.870 -0.174 0.000 1.086 70 L CA 1.504 56.274 54.840 -0.117 0.000 0.760 70 L CB -0.581 41.346 42.059 -0.220 0.000 0.910 70 L HN 0.259 nan 8.230 nan 0.000 0.437 71 F N -0.856 119.126 119.950 0.053 0.000 2.749 71 F HA 0.169 4.696 4.527 -0.000 0.000 0.300 71 F C 2.178 178.014 175.800 0.060 0.000 1.103 71 F CA 0.194 58.238 58.000 0.073 0.000 1.342 71 F CB -0.211 38.853 39.000 0.108 0.000 1.098 71 F HN -0.009 nan 8.300 nan 0.000 0.586 72 K N 0.793 121.302 120.400 0.182 0.000 2.071 72 K HA -0.258 4.062 4.320 -0.000 0.000 0.217 72 K C 1.188 177.811 176.600 0.038 0.000 1.054 72 K CA 2.433 58.765 56.287 0.075 0.000 0.937 72 K CB -0.117 32.402 32.500 0.032 0.000 0.719 72 K HN 0.159 nan 8.250 nan 0.000 0.454 73 D N -0.164 120.263 120.400 0.045 0.000 2.366 73 D HA 0.010 4.650 4.640 -0.000 0.000 0.205 73 D C 0.075 176.414 176.300 0.065 0.000 1.022 73 D CA 0.290 54.308 54.000 0.031 0.000 0.868 73 D CB 0.322 41.129 40.800 0.013 0.000 0.953 73 D HN 0.250 nan 8.370 nan 0.000 0.514 74 K N 1.434 121.899 120.400 0.109 0.000 2.187 74 K HA 0.132 4.452 4.320 -0.000 0.000 0.247 74 K C 0.322 177.032 176.600 0.183 0.000 1.019 74 K CA -0.138 56.233 56.287 0.140 0.000 0.893 74 K CB 0.581 33.180 32.500 0.166 0.000 1.025 74 K HN -0.158 nan 8.250 nan 0.000 0.500 75 N N 1.795 120.603 118.700 0.180 0.000 2.462 75 N HA 0.121 4.861 4.740 -0.000 0.000 0.242 75 N C -0.421 175.237 175.510 0.246 0.000 1.010 75 N CA -0.199 52.965 53.050 0.191 0.000 0.939 75 N CB 1.115 39.696 38.487 0.156 0.000 1.127 75 N HN 0.361 nan 8.380 nan 0.000 0.509 76 V N -0.492 119.568 119.914 0.244 0.000 3.096 76 V HA 0.608 4.727 4.120 -0.000 0.000 0.319 76 V C -0.107 176.065 176.094 0.129 0.000 1.082 76 V CA -0.734 61.690 62.300 0.206 0.000 1.022 76 V CB 1.999 33.902 31.823 0.134 0.000 1.103 76 V HN 0.256 nan 8.190 nan 0.000 0.455 77 D N 1.206 121.675 120.400 0.115 0.000 2.362 77 D HA 0.638 5.278 4.640 -0.000 0.000 0.247 77 D C -0.704 175.589 176.300 -0.011 0.000 1.050 77 D CA 0.012 54.070 54.000 0.096 0.000 0.839 77 D CB 2.127 43.058 40.800 0.218 0.000 1.283 77 D HN 0.618 nan 8.370 nan 0.000 0.477 78 I N 2.024 122.570 120.570 -0.040 0.000 2.441 78 I HA 0.339 4.509 4.170 -0.000 0.000 0.295 78 I C -1.106 174.976 176.117 -0.057 0.000 0.994 78 I CA -0.907 60.329 61.300 -0.107 0.000 1.144 78 I CB 1.631 39.517 38.000 -0.191 0.000 1.314 78 I HN 0.265 nan 8.210 nan 0.000 0.445 79 Y N 5.028 125.215 120.300 -0.187 0.000 2.317 79 Y HA 0.626 5.176 4.550 -0.000 0.000 0.329 79 Y C -0.285 175.476 175.900 -0.231 0.000 1.101 79 Y CA -0.431 57.548 58.100 -0.201 0.000 1.228 79 Y CB 1.522 39.894 38.460 -0.147 0.000 1.123 79 Y HN 0.624 nan 8.280 nan 0.000 0.457 80 G N 2.142 110.821 108.800 -0.203 0.000 2.687 80 G HA2 0.529 4.489 3.960 -0.000 0.000 0.291 80 G HA3 0.529 4.489 3.960 -0.000 0.000 0.291 80 G C -2.122 172.620 174.900 -0.262 0.000 1.420 80 G CA -0.840 44.155 45.100 -0.174 0.000 0.796 80 G HN 0.307 nan 8.290 nan 0.000 0.485 81 V N 1.557 121.385 119.914 -0.145 0.000 2.311 81 V HA 0.382 4.502 4.120 -0.000 0.000 0.275 81 V C -0.420 175.648 176.094 -0.044 0.000 1.022 81 V CA -0.682 61.557 62.300 -0.103 0.000 0.830 81 V CB 0.342 32.176 31.823 0.018 0.000 1.012 81 V HN 0.815 nan 8.190 nan 0.000 0.452 82 E N 4.772 124.878 120.200 -0.157 0.000 2.283 82 E HA 0.660 5.010 4.350 -0.000 0.000 0.267 82 E C -0.728 175.777 176.600 -0.158 0.000 1.045 82 E CA -0.656 55.568 56.400 -0.292 0.000 0.884 82 E CB 0.809 30.173 29.700 -0.560 0.000 1.106 82 E HN 0.663 nan 8.360 nan 0.000 0.408 83 Y N -1.617 118.493 120.300 -0.317 0.000 2.545 83 Y HA 0.552 5.102 4.550 -0.000 0.000 0.348 83 Y C -0.603 175.054 175.900 -0.406 0.000 1.002 83 Y CA -1.221 56.787 58.100 -0.153 0.000 1.039 83 Y CB 0.787 39.259 38.460 0.020 0.000 1.271 83 Y HN 0.469 nan 8.280 nan 0.000 0.467 84 Y N -0.749 119.645 120.300 0.157 0.000 2.607 84 Y HA 0.143 4.693 4.550 -0.000 0.000 0.276 84 Y C 1.089 177.103 175.900 0.191 0.000 1.117 84 Y CA 0.198 58.346 58.100 0.079 0.000 1.273 84 Y CB -0.095 38.398 38.460 0.056 0.000 1.282 84 Y HN 0.768 nan 8.280 nan 0.000 0.514 85 H N 2.528 121.786 119.070 0.314 0.000 2.886 85 H HA 0.123 4.679 4.556 -0.000 0.000 0.329 85 H C 0.471 175.933 175.328 0.222 0.000 1.044 85 H CA 0.490 56.663 56.048 0.209 0.000 1.456 85 H CB 0.327 30.179 29.762 0.151 0.000 1.464 85 H HN 0.434 nan 8.280 nan 0.000 0.573 86 L N 3.280 124.376 121.223 -0.211 0.000 4.140 86 L HA -0.249 4.091 4.340 -0.000 0.000 0.406 86 L C 0.233 177.125 176.870 0.036 0.000 1.175 86 L CA 0.206 54.916 54.840 -0.216 0.000 0.939 86 L CB -2.141 39.666 42.059 -0.420 0.000 2.105 86 L HN 0.600 nan 8.230 nan 0.000 0.803 87 c N 1.292 119.928 118.600 0.060 0.000 2.136 87 c HA 0.621 5.190 4.570 -0.000 0.000 0.381 87 c C 1.146 175.216 174.090 -0.033 0.000 1.039 87 c CA 0.133 56.453 56.329 -0.014 0.000 1.491 87 c CB -0.848 41.549 42.510 -0.187 0.000 1.663 87 c HN 0.318 nan 8.230 nan 0.000 0.470 88 Y N 5.001 125.292 120.300 -0.016 0.000 2.539 88 Y HA 0.555 5.104 4.550 -0.000 0.000 0.352 88 Y C 0.508 176.383 175.900 -0.041 0.000 1.004 88 Y CA -0.425 57.665 58.100 -0.017 0.000 1.278 88 Y CB 0.463 38.921 38.460 -0.003 0.000 1.136 88 Y HN 0.844 nan 8.280 nan 0.000 0.528 89 L N 2.910 124.105 121.223 -0.046 0.000 2.425 89 L HA 0.189 4.529 4.340 -0.000 0.000 0.215 89 L C 1.348 178.194 176.870 -0.040 0.000 1.065 89 L CA 1.439 56.245 54.840 -0.058 0.000 0.842 89 L CB 0.440 42.462 42.059 -0.062 0.000 1.033 89 L HN 0.817 nan 8.230 nan 0.000 0.474 90 S N -2.868 112.817 115.700 -0.025 0.000 3.939 90 S HA 0.626 5.096 4.470 -0.000 0.000 0.302 90 S C 0.749 175.343 174.600 -0.009 0.000 1.108 90 S CA 0.096 58.285 58.200 -0.018 0.000 1.225 90 S CB 0.648 63.839 63.200 -0.016 0.000 1.467 90 S HN -0.092 nan 8.310 nan 0.000 0.735 91 E N -0.411 119.785 120.200 -0.006 0.000 2.364 91 E HA 0.511 4.861 4.350 -0.000 0.000 0.203 91 E C 0.513 177.115 176.600 0.003 0.000 0.888 91 E CA 0.731 57.131 56.400 -0.000 0.000 0.989 91 E CB -0.863 nan 29.700 nan 0.000 0.985 91 E HN 1.375 nan 8.360 nan 0.000 0.499 92 N N -2.357 116.344 118.700 0.002 0.000 2.446 92 N HA 0.728 5.468 4.740 -0.000 0.000 0.272 92 N C 0.349 175.861 175.510 0.004 0.000 1.127 92 N CA 0.390 53.443 53.050 0.005 0.000 0.896 92 N CB 1.263 nan 38.487 nan 0.000 1.658 92 N HN 1.410 nan 8.380 nan 0.000 0.483 93 A N 0.099 122.924 122.820 0.007 0.000 3.332 93 A HA 0.136 4.456 4.320 -0.000 0.000 0.195 93 A C 0.694 178.287 177.584 0.015 0.000 0.914 93 A CA 1.716 53.758 52.037 0.007 0.000 2.116 93 A CB -2.256 nan 19.000 nan 0.000 0.584 93 A HN 2.575 nan 8.150 nan 0.000 0.540 94 E N -0.678 119.533 120.200 0.018 0.000 3.708 94 E HA -0.331 4.019 4.350 -0.000 0.000 0.258 94 E C 0.245 176.872 176.600 0.046 0.000 1.518 94 E CA 1.135 57.554 56.400 0.032 0.000 2.318 94 E CB -1.051 28.673 29.700 0.040 0.000 2.071 94 E HN 1.420 nan 8.360 nan 0.000 0.451 95 R N -0.368 120.175 120.500 0.072 0.000 3.209 95 R HA -0.151 4.189 4.340 -0.000 0.000 0.252 95 R C -1.060 175.324 176.300 0.141 0.000 0.958 95 R CA 0.983 57.148 56.100 0.109 0.000 0.651 95 R CB -2.131 28.212 30.300 0.072 0.000 1.142 95 R HN 0.702 nan 8.270 nan 0.000 0.441 96 S N -1.190 114.580 115.700 0.117 0.000 2.548 96 S HA 0.866 5.336 4.470 -0.000 0.000 0.286 96 S C -0.340 174.190 174.600 -0.117 0.000 1.098 96 S CA -0.488 57.736 58.200 0.039 0.000 0.930 96 S CB 2.691 65.875 63.200 -0.028 0.000 1.070 96 S HN 0.442 nan 8.310 nan 0.000 0.480 97 A N 0.778 123.381 122.820 -0.362 0.000 2.337 97 A HA 0.818 5.138 4.320 -0.000 0.000 0.331 97 A C -0.527 176.597 177.584 -0.766 0.000 1.137 97 A CA -0.728 50.810 52.037 -0.832 0.000 0.807 97 A CB 0.747 19.003 19.000 -1.240 0.000 1.250 97 A HN 0.986 nan 8.150 nan 0.000 0.468 98 c N 1.121 119.115 118.600 -1.009 0.000 2.634 98 c HA 0.845 5.415 4.570 -0.000 0.000 0.313 98 c C -0.046 173.447 174.090 -0.994 0.000 1.198 98 c CA -0.311 55.410 56.329 -1.013 0.000 1.605 98 c CB 0.425 42.143 42.510 -1.320 0.000 2.196 98 c HN 0.859 nan 8.230 nan 0.000 0.486 99 I N -0.712 119.472 120.570 -0.645 0.000 3.458 99 I HA 0.708 4.878 4.170 -0.000 0.000 0.316 99 I C -2.061 173.809 176.117 -0.413 0.000 1.202 99 I CA -1.000 60.078 61.300 -0.369 0.000 0.929 99 I CB 1.893 39.747 38.000 -0.243 0.000 1.340 99 I HN 0.563 nan 8.210 nan 0.000 0.481 100 Y N 0.907 121.261 120.300 0.090 0.000 2.391 100 Y HA 0.661 5.211 4.550 -0.000 0.000 0.341 100 Y C 0.909 176.851 175.900 0.070 0.000 0.965 100 Y CA 0.396 58.559 58.100 0.105 0.000 1.067 100 Y CB 1.734 40.285 38.460 0.151 0.000 1.199 100 Y HN 1.118 nan 8.280 nan 0.000 0.450 101 G N 1.810 110.706 108.800 0.160 0.000 2.596 101 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.295 101 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.295 101 G C 1.009 175.885 174.900 -0.040 0.000 1.240 101 G CA 0.419 45.553 45.100 0.057 0.000 0.985 101 G HN 1.974 nan 8.290 nan 0.000 0.555 102 G N -2.802 105.967 108.800 -0.052 0.000 2.155 102 G HA2 0.090 4.050 3.960 -0.000 0.000 0.257 102 G HA3 0.090 4.050 3.960 -0.000 0.000 0.257 102 G C 0.368 175.189 174.900 -0.131 0.000 0.983 102 G CA 1.146 46.198 45.100 -0.081 0.000 0.676 102 G HN 1.817 nan 8.290 nan 0.000 0.528 103 V N 1.050 120.832 119.914 -0.221 0.000 2.483 103 V HA 0.892 5.012 4.120 -0.000 0.000 0.295 103 V C 0.528 176.413 176.094 -0.348 0.000 1.035 103 V CA 0.357 62.444 62.300 -0.355 0.000 0.896 103 V CB 1.848 33.300 31.823 -0.618 0.000 0.986 103 V HN 1.008 nan 8.190 nan 0.000 0.447 104 T N 0.585 115.042 114.554 -0.162 0.000 2.889 104 T HA 0.426 4.776 4.350 -0.000 0.000 0.315 104 T C -0.824 174.004 174.700 0.212 0.000 1.291 104 T CA -0.994 61.148 62.100 0.071 0.000 1.028 104 T CB 1.526 70.437 68.868 0.072 0.000 1.235 104 T HN 0.414 nan 8.240 nan 0.000 0.491 105 N N 1.258 120.159 118.700 0.337 0.000 2.483 105 N HA 0.091 4.831 4.740 -0.000 0.000 0.264 105 N C 0.781 176.441 175.510 0.250 0.000 1.197 105 N CA 0.064 53.292 53.050 0.297 0.000 0.927 105 N CB 1.098 39.722 38.487 0.227 0.000 1.065 105 N HN 0.863 nan 8.380 nan 0.000 0.461 106 H N 1.729 120.905 119.070 0.176 0.000 2.343 106 H HA 0.051 4.607 4.556 -0.000 0.000 0.303 106 H C -0.244 175.171 175.328 0.145 0.000 1.068 106 H CA 1.064 57.232 56.048 0.200 0.000 1.359 106 H CB 0.300 30.154 29.762 0.155 0.000 1.402 106 H HN 0.449 nan 8.280 nan 0.000 0.515 107 E N 0.858 121.029 120.200 -0.049 0.000 2.493 107 E HA 0.107 4.456 4.350 -0.000 0.000 0.255 107 E C 0.921 177.470 176.600 -0.085 0.000 0.999 107 E CA 0.891 57.214 56.400 -0.129 0.000 0.934 107 E CB -0.156 29.545 29.700 0.002 0.000 0.940 107 E HN 0.774 nan 8.360 nan 0.000 0.473 108 G N 4.101 112.825 108.800 -0.126 0.000 2.249 108 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.273 108 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.273 108 G C 0.572 175.478 174.900 0.010 0.000 1.036 108 G CA 0.718 45.791 45.100 -0.045 0.000 0.824 108 G HN 0.682 nan 8.290 nan 0.000 0.504 109 N N -1.256 117.479 118.700 0.058 0.000 2.159 109 N HA 0.079 4.819 4.740 -0.000 0.000 0.217 109 N C 0.452 176.036 175.510 0.123 0.000 1.223 109 N CA -0.348 52.759 53.050 0.095 0.000 0.896 109 N CB 0.472 39.021 38.487 0.103 0.000 1.064 109 N HN 0.614 nan 8.380 nan 0.000 0.518 110 H N 0.466 119.496 119.070 -0.065 0.000 2.488 110 H HA 0.316 4.872 4.556 -0.000 0.000 0.347 110 H C -0.304 175.016 175.328 -0.013 0.000 1.174 110 H CA -0.294 55.737 56.048 -0.028 0.000 1.307 110 H CB 1.878 31.622 29.762 -0.030 0.000 1.517 110 H HN 0.014 nan 8.280 nan 0.000 0.554 111 L N 0.813 122.098 121.223 0.102 0.000 2.334 111 L HA 0.228 4.568 4.340 -0.000 0.000 0.272 111 L C 1.592 178.500 176.870 0.065 0.000 1.020 111 L CA -0.365 54.511 54.840 0.059 0.000 0.812 111 L CB 1.410 43.486 42.059 0.028 0.000 1.264 111 L HN 0.839 nan 8.230 nan 0.000 0.439 112 E N 2.512 122.739 120.200 0.045 0.000 2.031 112 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 112 E C 0.644 177.268 176.600 0.040 0.000 0.994 112 E CA 1.902 58.326 56.400 0.041 0.000 0.800 112 E CB -0.449 nan 29.700 nan 0.000 0.752 112 E HN 0.535 nan 8.360 nan 0.000 0.447 113 I N 1.210 121.799 120.570 0.032 0.000 2.441 113 I HA 0.611 4.781 4.170 -0.000 0.000 0.295 113 I C -2.513 173.619 176.117 0.026 0.000 0.994 113 I CA -2.627 58.691 61.300 0.029 0.000 1.144 113 I CB 1.630 39.643 38.000 0.022 0.000 1.314 113 I HN 0.182 nan 8.210 nan 0.000 0.445 114 P HA 0.175 nan 4.420 nan 0.000 0.265 114 P C -0.883 176.425 177.300 0.013 0.000 1.193 114 P CA -0.166 62.947 63.100 0.021 0.000 0.765 114 P CB 0.892 32.609 31.700 0.030 0.000 0.823 115 K N 3.512 123.914 120.400 0.004 0.000 2.248 115 K HA 0.203 4.523 4.320 -0.000 0.000 0.281 115 K C -0.086 176.512 176.600 -0.004 0.000 1.054 115 K CA -0.217 56.069 56.287 -0.002 0.000 0.903 115 K CB 0.351 32.846 32.500 -0.008 0.000 1.077 115 K HN 0.234 nan 8.250 nan 0.000 0.474 116 K N 5.013 125.409 120.400 -0.006 0.000 2.201 116 K HA 0.352 4.672 4.320 -0.000 0.000 0.278 116 K C -0.321 176.261 176.600 -0.030 0.000 1.027 116 K CA -0.424 55.856 56.287 -0.011 0.000 0.909 116 K CB 0.950 33.445 32.500 -0.008 0.000 1.062 116 K HN 0.545 nan 8.250 nan 0.000 0.465 117 I N 2.759 123.304 120.570 -0.041 0.000 2.404 117 I HA 0.255 4.425 4.170 -0.000 0.000 0.293 117 I C 0.347 176.392 176.117 -0.120 0.000 0.992 117 I CA -1.035 60.226 61.300 -0.065 0.000 1.149 117 I CB 1.612 39.584 38.000 -0.046 0.000 1.315 117 I HN 0.412 nan 8.210 nan 0.000 0.446 118 V N 7.144 126.970 119.914 -0.146 0.000 2.555 118 V HA 0.436 4.556 4.120 -0.000 0.000 0.286 118 V C 0.027 175.927 176.094 -0.323 0.000 1.044 118 V CA -0.068 62.097 62.300 -0.225 0.000 1.026 118 V CB 1.284 32.997 31.823 -0.183 0.000 0.981 118 V HN 0.453 nan 8.190 nan 0.000 0.480 119 V N 5.821 125.409 119.914 -0.543 0.000 2.357 119 V HA 0.355 4.475 4.120 -0.000 0.000 0.284 119 V C 0.224 175.895 176.094 -0.705 0.000 1.018 119 V CA -0.922 60.961 62.300 -0.694 0.000 0.841 119 V CB 1.048 32.211 31.823 -1.100 0.000 0.991 119 V HN 0.915 nan 8.190 nan 0.000 0.437 120 K N 4.181 124.283 120.400 -0.498 0.000 2.299 120 K HA 0.511 4.831 4.320 -0.000 0.000 0.268 120 K C -0.720 175.609 176.600 -0.452 0.000 1.075 120 K CA -0.381 55.658 56.287 -0.413 0.000 0.936 120 K CB 1.574 33.888 32.500 -0.311 0.000 1.228 120 K HN 0.500 nan 8.250 nan 0.000 0.454 121 V N 1.874 121.569 119.914 -0.365 0.000 2.546 121 V HA 0.167 4.287 4.120 -0.000 0.000 0.284 121 V C 0.216 176.141 176.094 -0.281 0.000 1.050 121 V CA -0.439 61.674 62.300 -0.312 0.000 0.981 121 V CB 1.466 33.234 31.823 -0.091 0.000 0.990 121 V HN 0.638 nan 8.190 nan 0.000 0.474 122 S N 5.296 120.781 115.700 -0.359 0.000 2.659 122 S HA 0.664 5.134 4.470 -0.000 0.000 0.312 122 S C -0.777 173.768 174.600 -0.092 0.000 1.114 122 S CA -0.595 57.486 58.200 -0.197 0.000 1.063 122 S CB 0.410 63.500 63.200 -0.183 0.000 0.996 122 S HN 0.533 nan 8.310 nan 0.000 0.478 123 I N 3.893 124.450 120.570 -0.022 0.000 2.339 123 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 123 I C -0.293 175.861 176.117 0.062 0.000 0.994 123 I CA -0.533 60.785 61.300 0.031 0.000 1.191 123 I CB 1.129 39.173 38.000 0.074 0.000 1.343 123 I HN 0.621 nan 8.210 nan 0.000 0.458 124 D N 5.603 126.051 120.400 0.080 0.000 2.699 124 D HA -0.174 4.465 4.640 -0.000 0.000 0.239 124 D C 1.122 177.454 176.300 0.053 0.000 1.136 124 D CA 1.346 55.388 54.000 0.070 0.000 0.668 124 D CB -0.808 40.032 40.800 0.067 0.000 1.060 124 D HN 1.182 nan 8.370 nan 0.000 0.429 125 G N -0.475 108.365 108.800 0.066 0.000 2.189 125 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.267 125 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.267 125 G C 0.386 175.313 174.900 0.046 0.000 0.975 125 G CA 0.508 45.640 45.100 0.053 0.000 0.644 125 G HN 0.554 nan 8.290 nan 0.000 0.537 126 I N 0.743 121.337 120.570 0.040 0.000 2.437 126 I HA 0.220 4.390 4.170 -0.000 0.000 0.279 126 I C 0.413 176.531 176.117 0.001 0.000 1.028 126 I CA -0.645 60.667 61.300 0.020 0.000 1.142 126 I CB 1.771 39.782 38.000 0.018 0.000 1.266 126 I HN -0.013 nan 8.210 nan 0.000 0.461 127 Q N 4.712 124.503 119.800 -0.015 0.000 2.465 127 Q HA 0.028 4.368 4.340 -0.000 0.000 0.237 127 Q C 0.759 176.731 176.000 -0.047 0.000 1.288 127 Q CA 0.267 56.033 55.803 -0.062 0.000 0.888 127 Q CB 0.570 29.261 28.738 -0.078 0.000 1.570 127 Q HN 0.804 nan 8.270 nan 0.000 0.532 128 S N 3.122 118.802 115.700 -0.033 0.000 2.559 128 S HA 0.230 4.699 4.470 -0.000 0.000 0.226 128 S C 0.033 174.632 174.600 -0.001 0.000 1.000 128 S CA -0.513 57.681 58.200 -0.011 0.000 0.948 128 S CB 0.430 63.636 63.200 0.011 0.000 0.870 128 S HN 0.375 nan 8.310 nan 0.000 0.497 129 L N 1.062 122.274 121.223 -0.019 0.000 2.422 129 L HA 0.829 5.169 4.340 -0.000 0.000 0.264 129 L C -1.169 175.674 176.870 -0.045 0.000 0.984 129 L CA -0.269 54.584 54.840 0.021 0.000 0.819 129 L CB 2.124 44.241 42.059 0.097 0.000 1.330 129 L HN 0.100 nan 8.230 nan 0.000 0.410 130 S N 3.863 119.547 115.700 -0.026 0.000 2.572 130 S HA 0.871 5.340 4.470 -0.000 0.000 0.274 130 S C -1.367 173.177 174.600 -0.094 0.000 1.150 130 S CA -0.422 57.673 58.200 -0.175 0.000 0.944 130 S CB 0.579 63.687 63.200 -0.153 0.000 1.071 130 S HN 0.630 nan 8.310 nan 0.000 0.479 131 F N 0.992 120.796 119.950 -0.243 0.000 2.645 131 F HA 0.729 5.256 4.527 -0.000 0.000 0.310 131 F C -0.868 174.747 175.800 -0.307 0.000 1.102 131 F CA -1.084 56.715 58.000 -0.335 0.000 0.952 131 F CB 0.678 39.236 39.000 -0.737 0.000 1.326 131 F HN 0.271 nan 8.300 nan 0.000 0.456 132 D N 1.574 121.945 120.400 -0.048 0.000 2.229 132 D HA 0.532 5.172 4.640 -0.000 0.000 0.249 132 D C -0.870 175.445 176.300 0.026 0.000 1.027 132 D CA 0.039 53.998 54.000 -0.068 0.000 0.923 132 D CB 2.754 43.540 40.800 -0.024 0.000 1.174 132 D HN 0.363 nan 8.370 nan 0.000 0.443 133 I N 0.612 121.176 120.570 -0.010 0.000 2.646 133 I HA 0.206 4.376 4.170 -0.000 0.000 0.299 133 I C -0.098 176.039 176.117 0.033 0.000 1.036 133 I CA -0.564 60.765 61.300 0.049 0.000 1.074 133 I CB 1.968 39.990 38.000 0.036 0.000 1.258 133 I HN 0.262 nan 8.210 nan 0.000 0.430 134 E N 2.936 123.169 120.200 0.054 0.000 2.288 134 E HA 0.684 5.034 4.350 -0.000 0.000 0.268 134 E C -1.535 175.080 176.600 0.026 0.000 0.885 134 E CA -0.436 55.987 56.400 0.038 0.000 0.767 134 E CB 2.014 31.746 29.700 0.054 0.000 1.220 134 E HN 0.582 nan 8.360 nan 0.000 0.427 135 T N 1.257 115.813 114.554 0.004 0.000 2.853 135 T HA 0.254 4.604 4.350 -0.000 0.000 0.311 135 T C -0.711 173.974 174.700 -0.025 0.000 1.307 135 T CA -0.631 61.454 62.100 -0.024 0.000 1.019 135 T CB 0.866 69.697 68.868 -0.061 0.000 1.264 135 T HN 0.628 nan 8.240 nan 0.000 0.497 136 N N 1.549 120.219 118.700 -0.050 0.000 2.200 136 N HA 0.160 4.900 4.740 -0.000 0.000 0.224 136 N C -0.449 174.994 175.510 -0.111 0.000 1.179 136 N CA -0.507 52.512 53.050 -0.052 0.000 0.877 136 N CB 0.553 39.024 38.487 -0.026 0.000 1.072 136 N HN 0.435 nan 8.380 nan 0.000 0.519 137 K N 1.014 121.341 120.400 -0.123 0.000 2.159 137 K HA 0.309 4.629 4.320 -0.000 0.000 0.266 137 K C 0.478 177.046 176.600 -0.054 0.000 0.975 137 K CA -0.535 55.678 56.287 -0.123 0.000 0.865 137 K CB 2.291 34.714 32.500 -0.128 0.000 1.087 137 K HN -0.072 nan 8.250 nan 0.000 0.446 138 K N 1.073 121.459 120.400 -0.023 0.000 2.031 138 K HA 0.039 4.359 4.320 -0.000 0.000 0.205 138 K C 0.481 177.079 176.600 -0.004 0.000 1.049 138 K CA 1.029 57.313 56.287 -0.004 0.000 0.939 138 K CB 0.154 32.661 32.500 0.012 0.000 0.717 138 K HN 0.353 nan 8.250 nan 0.000 0.438 139 M N 1.685 121.285 119.600 0.001 0.000 2.072 139 M HA 0.246 4.726 4.480 -0.000 0.000 0.331 139 M C -0.901 175.392 176.300 -0.012 0.000 1.004 139 M CA -0.680 54.625 55.300 0.007 0.000 0.952 139 M CB 1.305 33.926 32.600 0.035 0.000 1.511 139 M HN -0.159 nan 8.290 nan 0.000 0.422 140 V N 4.162 124.055 119.914 -0.034 0.000 2.667 140 V HA 0.731 4.850 4.120 -0.000 0.000 0.308 140 V C 0.059 176.109 176.094 -0.073 0.000 1.048 140 V CA -0.383 61.874 62.300 -0.071 0.000 0.928 140 V CB 2.259 34.022 31.823 -0.100 0.000 1.004 140 V HN 0.972 nan 8.190 nan 0.000 0.444 141 T N 3.586 118.084 114.554 -0.093 0.000 2.897 141 T HA 0.508 4.857 4.350 -0.000 0.000 0.294 141 T C 1.249 175.881 174.700 -0.114 0.000 1.004 141 T CA 0.121 62.175 62.100 -0.077 0.000 1.106 141 T CB 1.434 70.260 68.868 -0.069 0.000 0.949 141 T HN 1.303 nan 8.240 nan 0.000 0.520 142 A N 1.374 124.122 122.820 -0.120 0.000 1.978 142 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 142 A C 2.386 179.998 177.584 0.047 0.000 1.170 142 A CA 1.901 53.749 52.037 -0.315 0.000 0.636 142 A CB -1.033 17.763 19.000 -0.341 0.000 0.810 142 A HN 1.003 nan 8.150 nan 0.000 0.448 143 Q N -0.421 119.411 119.800 0.053 0.000 2.061 143 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 143 Q C 2.098 178.052 176.000 -0.077 0.000 0.984 143 Q CA 2.007 57.666 55.803 -0.240 0.000 0.846 143 Q CB -0.217 28.146 28.738 -0.625 0.000 0.902 143 Q HN 0.809 nan 8.270 nan 0.000 0.421 144 E N -0.057 120.051 120.200 -0.153 0.000 2.058 144 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 144 E C 2.109 178.648 176.600 -0.101 0.000 0.997 144 E CA 1.314 57.475 56.400 -0.400 0.000 0.801 144 E CB -0.107 29.148 29.700 -0.743 0.000 0.746 144 E HN 0.445 nan 8.360 nan 0.000 0.450 145 L N 0.515 121.746 121.223 0.012 0.000 2.056 145 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 145 L C 2.455 179.534 176.870 0.350 0.000 1.078 145 L CA 1.342 56.284 54.840 0.169 0.000 0.749 145 L CB -0.542 41.648 42.059 0.220 0.000 0.901 145 L HN 0.205 nan 8.230 nan 0.000 0.433 146 D N -0.392 120.320 120.400 0.521 0.000 2.123 146 D HA -0.277 4.363 4.640 -0.000 0.000 0.196 146 D C 2.057 178.651 176.300 0.491 0.000 0.992 146 D CA 1.332 55.722 54.000 0.649 0.000 0.833 146 D CB -0.085 41.293 40.800 0.963 0.000 0.954 146 D HN 0.305 nan 8.370 nan 0.000 0.455 147 Y N 1.344 121.890 120.300 0.411 0.000 2.114 147 Y HA -0.148 4.402 4.550 -0.000 0.000 0.284 147 Y C 2.025 178.138 175.900 0.355 0.000 1.143 147 Y CA 1.887 60.268 58.100 0.467 0.000 1.135 147 Y CB -0.176 38.530 38.460 0.410 0.000 0.980 147 Y HN -0.127 nan 8.280 nan 0.000 0.499 148 K N -0.482 120.043 120.400 0.207 0.000 2.103 148 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 148 K C 2.004 178.661 176.600 0.094 0.000 1.048 148 K CA 1.678 58.031 56.287 0.109 0.000 0.930 148 K CB -0.464 32.160 32.500 0.206 0.000 0.716 148 K HN 0.251 nan 8.250 nan 0.000 0.444 149 V N 1.469 121.480 119.914 0.163 0.000 2.295 149 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 149 V C 2.226 178.365 176.094 0.075 0.000 1.049 149 V CA 1.681 64.115 62.300 0.223 0.000 1.024 149 V CB -0.446 31.512 31.823 0.224 0.000 0.648 149 V HN 0.294 nan 8.190 nan 0.000 0.447 150 R N 0.073 120.520 120.500 -0.088 0.000 2.115 150 R HA -0.115 4.225 4.340 -0.000 0.000 0.226 150 R C 2.330 178.516 176.300 -0.189 0.000 1.100 150 R CA 1.029 56.946 56.100 -0.306 0.000 0.980 150 R CB -0.289 29.662 30.300 -0.581 0.000 0.875 150 R HN 0.309 nan 8.270 nan 0.000 0.445 151 K N 0.766 121.032 120.400 -0.224 0.000 2.097 151 K HA -0.173 4.146 4.320 -0.000 0.000 0.205 151 K C 1.711 178.234 176.600 -0.128 0.000 1.050 151 K CA 1.375 57.528 56.287 -0.224 0.000 0.938 151 K CB -0.451 31.773 32.500 -0.461 0.000 0.718 151 K HN 0.194 nan 8.250 nan 0.000 0.442 152 Y N 0.359 120.518 120.300 -0.234 0.000 2.153 152 Y HA -0.054 4.496 4.550 -0.000 0.000 0.289 152 Y C 1.698 177.377 175.900 -0.367 0.000 1.127 152 Y CA 1.746 59.651 58.100 -0.325 0.000 1.131 152 Y CB -0.121 38.026 38.460 -0.522 0.000 0.995 152 Y HN -0.020 nan 8.280 nan 0.000 0.505 153 L N -0.538 120.623 121.223 -0.102 0.000 2.187 153 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 153 L C 2.286 179.069 176.870 -0.144 0.000 1.100 153 L CA 1.783 56.548 54.840 -0.125 0.000 0.765 153 L CB -0.683 41.302 42.059 -0.124 0.000 0.904 153 L HN 0.273 nan 8.230 nan 0.000 0.437 154 T N -1.342 113.125 114.554 -0.145 0.000 2.809 154 T HA -0.128 4.222 4.350 -0.000 0.000 0.260 154 T C 1.430 176.114 174.700 -0.025 0.000 1.039 154 T CA 1.229 63.309 62.100 -0.032 0.000 1.141 154 T CB -0.121 68.803 68.868 0.093 0.000 0.869 154 T HN 0.282 nan 8.240 nan 0.000 0.437 155 D N 1.252 121.583 120.400 -0.114 0.000 2.144 155 D HA -0.020 4.620 4.640 -0.000 0.000 0.200 155 D C 1.936 178.115 176.300 -0.201 0.000 0.978 155 D CA 0.879 54.796 54.000 -0.139 0.000 0.833 155 D CB -0.170 40.515 40.800 -0.192 0.000 0.961 155 D HN 0.324 nan 8.370 nan 0.000 0.470 156 N N -0.359 118.144 118.700 -0.330 0.000 2.414 156 N HA 0.021 4.760 4.740 -0.000 0.000 0.177 156 N C 1.120 176.557 175.510 -0.121 0.000 1.062 156 N CA 0.313 53.185 53.050 -0.297 0.000 0.890 156 N CB 0.708 38.850 38.487 -0.575 0.000 1.070 156 N HN 0.042 nan 8.380 nan 0.000 0.454 157 K N 0.836 121.201 120.400 -0.058 0.000 2.413 157 K HA 0.162 4.482 4.320 -0.000 0.000 0.204 157 K C -0.310 176.369 176.600 0.133 0.000 1.041 157 K CA -0.064 56.269 56.287 0.076 0.000 1.082 157 K CB 0.996 33.588 32.500 0.154 0.000 0.871 157 K HN -0.142 nan 8.250 nan 0.000 0.535 158 Q N 0.254 120.094 119.800 0.067 0.000 2.468 158 Q HA -0.184 4.156 4.340 -0.000 0.000 0.289 158 Q C 0.816 176.909 176.000 0.155 0.000 1.299 158 Q CA 0.262 56.115 55.803 0.083 0.000 0.838 158 Q CB -2.264 26.489 28.738 0.024 0.000 1.195 158 Q HN 0.281 nan 8.270 nan 0.000 0.456 159 L N -1.096 120.206 121.223 0.132 0.000 2.043 159 L HA -0.078 4.261 4.340 -0.000 0.000 0.212 159 L C 0.199 177.044 176.870 -0.042 0.000 1.075 159 L CA 2.042 56.897 54.840 0.025 0.000 0.752 159 L CB 0.038 41.799 42.059 -0.496 0.000 0.891 159 L HN 0.399 nan 8.230 nan 0.000 0.432 160 Y N -1.569 118.850 120.300 0.199 0.000 2.545 160 Y HA 0.554 5.104 4.550 -0.000 0.000 0.348 160 Y C 0.246 176.267 175.900 0.203 0.000 1.002 160 Y CA -0.664 57.574 58.100 0.230 0.000 1.039 160 Y CB 1.734 40.365 38.460 0.286 0.000 1.271 160 Y HN 0.010 nan 8.280 nan 0.000 0.467 161 T N -2.103 112.507 114.554 0.094 0.000 2.787 161 T HA 0.259 4.609 4.350 -0.000 0.000 0.297 161 T C -0.939 173.155 174.700 -1.010 0.000 1.221 161 T CA -1.138 60.678 62.100 -0.475 0.000 1.006 161 T CB 1.603 70.345 68.868 -0.210 0.000 1.328 161 T HN 0.511 nan 8.240 nan 0.000 0.509 162 N N 0.856 118.852 118.700 -1.173 0.000 2.971 162 N HA 0.465 5.205 4.740 -0.000 0.000 0.294 162 N C 0.450 175.761 175.510 -0.332 0.000 1.210 162 N CA 1.169 53.777 53.050 -0.737 0.000 1.157 162 N CB -0.735 37.547 38.487 -0.343 0.000 1.450 162 N HN 1.129 nan 8.380 nan 0.000 0.527 163 G N 1.696 110.338 108.800 -0.263 0.000 2.403 163 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.223 163 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.223 163 G C -3.103 171.759 174.900 -0.064 0.000 1.287 163 G CA -0.719 44.306 45.100 -0.124 0.000 0.982 163 G HN 0.258 nan 8.290 nan 0.000 0.471 164 P HA 0.437 nan 4.420 nan 0.000 0.274 164 P C -0.338 176.980 177.300 0.030 0.000 1.260 164 P CA 0.231 63.330 63.100 -0.001 0.000 0.793 164 P CB 1.435 33.122 31.700 -0.021 0.000 1.048 165 S N -1.125 114.612 115.700 0.062 0.000 2.568 165 S HA 0.248 4.718 4.470 -0.000 0.000 0.302 165 S C 1.098 175.683 174.600 -0.025 0.000 1.082 165 S CA -0.843 57.425 58.200 0.113 0.000 1.009 165 S CB 0.872 64.289 63.200 0.361 0.000 1.069 165 S HN 0.488 nan 8.310 nan 0.000 0.500 166 K N 1.633 121.940 120.400 -0.156 0.000 2.366 166 K HA 0.001 4.321 4.320 -0.000 0.000 0.198 166 K C -0.658 175.697 176.600 -0.409 0.000 1.044 166 K CA 0.731 56.808 56.287 -0.351 0.000 0.973 166 K CB -0.193 31.991 32.500 -0.527 0.000 0.767 166 K HN 0.570 nan 8.250 nan 0.000 0.475 167 Y N 1.207 121.558 120.300 0.084 0.000 2.361 167 Y HA 0.222 4.772 4.550 -0.000 0.000 0.332 167 Y C 1.281 177.145 175.900 -0.060 0.000 1.101 167 Y CA -1.080 57.076 58.100 0.092 0.000 1.137 167 Y CB 1.632 40.239 38.460 0.246 0.000 1.207 167 Y HN -0.118 nan 8.280 nan 0.000 0.463 168 E N 0.761 121.009 120.200 0.080 0.000 2.102 168 E HA -0.001 4.349 4.350 -0.000 0.000 0.190 168 E C 0.291 176.788 176.600 -0.173 0.000 0.971 168 E CA 1.064 57.402 56.400 -0.103 0.000 0.821 168 E CB 0.292 29.977 29.700 -0.026 0.000 0.777 168 E HN 0.797 nan 8.360 nan 0.000 0.460 169 T N -2.822 111.790 114.554 0.097 0.000 2.883 169 T HA 0.768 5.118 4.350 -0.000 0.000 0.296 169 T C 0.002 175.001 174.700 0.499 0.000 1.117 169 T CA -0.453 61.806 62.100 0.266 0.000 1.006 169 T CB 2.481 71.441 68.868 0.152 0.000 1.191 169 T HN 0.096 nan 8.240 nan 0.000 0.508 170 G N 0.318 109.437 108.800 0.531 0.000 2.442 170 G HA2 0.590 4.550 3.960 -0.000 0.000 0.296 170 G HA3 0.590 4.550 3.960 -0.000 0.000 0.296 170 G C -1.805 173.084 174.900 -0.019 0.000 1.564 170 G CA -0.694 44.557 45.100 0.251 0.000 0.828 170 G HN 1.560 nan 8.290 nan 0.000 0.571 171 Y N -0.882 118.940 120.300 -0.797 0.000 2.677 171 Y HA 0.788 5.338 4.550 -0.000 0.000 0.334 171 Y C -1.584 173.800 175.900 -0.861 0.000 1.196 171 Y CA -1.662 55.961 58.100 -0.795 0.000 1.059 171 Y CB 1.639 39.987 38.460 -0.186 0.000 1.315 171 Y HN 0.743 nan 8.280 nan 0.000 0.455 172 I N 2.892 123.149 120.570 -0.522 0.000 2.433 172 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 172 I C -1.291 174.546 176.117 -0.467 0.000 1.001 172 I CA -0.896 60.083 61.300 -0.535 0.000 1.119 172 I CB 1.468 39.310 38.000 -0.263 0.000 1.289 172 I HN 0.777 nan 8.210 nan 0.000 0.438 173 K N 7.468 127.517 120.400 -0.586 0.000 2.307 173 K HA 0.423 4.743 4.320 -0.000 0.000 0.263 173 K C -1.818 174.380 176.600 -0.670 0.000 0.973 173 K CA -0.495 55.551 56.287 -0.402 0.000 0.846 173 K CB 0.930 33.335 32.500 -0.159 0.000 1.100 173 K HN 0.492 nan 8.250 nan 0.000 0.438 174 F N 4.867 124.524 119.950 -0.488 0.000 2.410 174 F HA 0.360 4.887 4.527 -0.000 0.000 0.349 174 F C 0.065 175.552 175.800 -0.522 0.000 1.117 174 F CA -0.940 56.695 58.000 -0.609 0.000 1.104 174 F CB 0.979 39.347 39.000 -1.052 0.000 1.122 174 F HN 0.344 nan 8.300 nan 0.000 0.483 175 I N 6.208 126.694 120.570 -0.141 0.000 2.479 175 I HA 0.233 4.403 4.170 -0.000 0.000 0.279 175 I C -2.137 173.948 176.117 -0.053 0.000 1.102 175 I CA -2.260 58.980 61.300 -0.100 0.000 1.196 175 I CB 0.066 38.019 38.000 -0.079 0.000 1.427 175 I HN 0.259 nan 8.210 nan 0.000 0.503 176 P HA 0.115 nan 4.420 nan 0.000 0.270 176 P C 0.848 178.153 177.300 0.008 0.000 1.223 176 P CA -0.068 63.035 63.100 0.005 0.000 0.785 176 P CB 0.843 32.576 31.700 0.054 0.000 0.923 177 K N 1.413 121.820 120.400 0.012 0.000 1.970 177 K HA -0.196 4.123 4.320 -0.000 0.000 0.225 177 K C 1.659 178.267 176.600 0.013 0.000 1.045 177 K CA 2.508 58.800 56.287 0.008 0.000 1.002 177 K CB -2.203 30.302 32.500 0.009 0.000 0.743 177 K HN 0.785 nan 8.250 nan 0.000 0.445 178 N N 0.583 119.295 118.700 0.020 0.000 2.699 178 N HA 0.508 5.248 4.740 -0.000 0.000 0.317 178 N C -0.126 175.404 175.510 0.033 0.000 1.661 178 N CA 0.633 53.696 53.050 0.022 0.000 0.979 178 N CB 0.224 38.722 38.487 0.018 0.000 1.329 178 N HN 1.002 nan 8.380 nan 0.000 0.497 179 K N -0.636 119.790 120.400 0.044 0.000 2.536 179 K HA 0.910 5.230 4.320 -0.000 0.000 0.269 179 K C -0.063 176.585 176.600 0.080 0.000 0.965 179 K CA -0.001 56.326 56.287 0.066 0.000 0.860 179 K CB -0.174 32.377 32.500 0.086 0.000 1.423 179 K HN 0.984 nan 8.250 nan 0.000 0.438 180 E N 0.683 120.943 120.200 0.101 0.000 2.415 180 E HA 0.432 4.782 4.350 -0.000 0.000 0.263 180 E C 0.635 177.341 176.600 0.177 0.000 0.995 180 E CA 0.214 56.686 56.400 0.119 0.000 0.915 180 E CB -0.168 29.602 29.700 0.118 0.000 0.951 180 E HN 1.514 nan 8.360 nan 0.000 0.449 181 S N 0.525 116.298 115.700 0.122 0.000 2.624 181 S HA 0.794 5.264 4.470 -0.000 0.000 0.263 181 S C 0.054 174.773 174.600 0.199 0.000 1.287 181 S CA 0.020 58.251 58.200 0.052 0.000 0.990 181 S CB 0.167 63.368 63.200 0.002 0.000 0.950 181 S HN 1.348 nan 8.310 nan 0.000 0.561 182 F N -2.601 117.422 119.950 0.123 0.000 2.745 182 F HA 0.886 5.412 4.527 -0.000 0.000 0.316 182 F C -1.318 174.538 175.800 0.093 0.000 1.155 182 F CA -1.499 56.535 58.000 0.055 0.000 0.937 182 F CB 0.872 39.838 39.000 -0.057 0.000 1.361 182 F HN 0.857 nan 8.300 nan 0.000 0.472 183 W N -0.473 120.939 121.300 0.187 0.000 3.025 183 W HA 0.741 5.400 4.660 -0.000 0.000 0.343 183 W C -2.798 173.815 176.519 0.158 0.000 1.246 183 W CA -2.099 55.250 57.345 0.006 0.000 1.178 183 W CB 0.934 30.513 29.460 0.198 0.000 1.463 183 W HN 0.643 nan 8.180 nan 0.000 0.578 184 F N 1.519 121.772 119.950 0.505 0.000 2.529 184 F HA 0.163 4.690 4.527 -0.000 0.000 0.320 184 F C 0.341 176.433 175.800 0.488 0.000 1.118 184 F CA -0.997 57.203 58.000 0.332 0.000 0.915 184 F CB 1.951 41.150 39.000 0.332 0.000 1.161 184 F HN 0.089 nan 8.300 nan 0.000 0.445 185 D N 3.095 123.863 120.400 0.614 0.000 2.383 185 D HA 0.068 4.708 4.640 -0.000 0.000 0.252 185 D C 0.762 177.398 176.300 0.559 0.000 1.166 185 D CA 0.280 54.587 54.000 0.511 0.000 0.879 185 D CB 0.640 41.631 40.800 0.317 0.000 1.164 185 D HN 0.512 nan 8.370 nan 0.000 0.462 186 F N 2.253 122.347 119.950 0.240 0.000 2.333 186 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 186 F C 0.705 176.311 175.800 -0.323 0.000 1.083 186 F CA 0.329 58.278 58.000 -0.085 0.000 1.395 186 F CB 0.215 38.949 39.000 -0.443 0.000 1.056 186 F HN 0.246 nan 8.300 nan 0.000 0.529 187 F N -0.151 120.100 119.950 0.503 0.000 2.556 187 F HA 0.409 4.936 4.527 -0.000 0.000 0.327 187 F C -2.105 173.893 175.800 0.330 0.000 1.059 187 F CA -2.750 55.420 58.000 0.284 0.000 0.953 187 F CB 0.830 39.986 39.000 0.259 0.000 1.227 187 F HN -0.376 nan 8.300 nan 0.000 0.478 188 P HA 0.236 nan 4.420 nan 0.000 0.310 188 P C -1.200 176.031 177.300 -0.114 0.000 1.309 188 P CA -0.553 62.583 63.100 0.060 0.000 0.769 188 P CB 1.101 32.337 31.700 -0.774 0.000 1.327 189 E N -0.121 119.969 120.200 -0.184 0.000 2.373 189 E HA 0.104 4.454 4.350 -0.000 0.000 0.263 189 E C -1.722 174.861 176.600 -0.028 0.000 1.073 189 E CA -1.461 54.759 56.400 -0.301 0.000 0.894 189 E CB -0.504 29.131 29.700 -0.108 0.000 1.008 189 E HN 0.278 nan 8.360 nan 0.000 0.420 190 P HA -0.204 nan 4.420 nan 0.000 0.218 190 P C -0.376 177.022 177.300 0.164 0.000 1.152 190 P CA 1.582 64.720 63.100 0.064 0.000 0.857 190 P CB 0.246 31.960 31.700 0.024 0.000 0.787 191 E N -0.800 119.495 120.200 0.158 0.000 2.185 191 E HA 0.445 4.795 4.350 -0.000 0.000 0.261 191 E C -0.501 176.248 176.600 0.248 0.000 0.879 191 E CA -0.618 55.877 56.400 0.158 0.000 0.756 191 E CB 1.287 31.029 29.700 0.070 0.000 1.152 191 E HN 0.119 nan 8.360 nan 0.000 0.416 192 F N -0.554 119.414 119.950 0.031 0.000 2.789 192 F HA 0.705 5.232 4.527 -0.000 0.000 0.319 192 F C -0.903 174.930 175.800 0.056 0.000 1.168 192 F CA -0.895 57.135 58.000 0.050 0.000 0.934 192 F CB 1.557 40.602 39.000 0.075 0.000 1.375 192 F HN 0.201 nan 8.300 nan 0.000 0.480 193 T N -2.105 112.458 114.554 0.014 0.000 2.896 193 T HA 0.328 4.678 4.350 -0.000 0.000 0.297 193 T C -0.017 174.801 174.700 0.197 0.000 1.108 193 T CA -0.672 61.374 62.100 -0.089 0.000 1.004 193 T CB 2.040 70.894 68.868 -0.023 0.000 1.159 193 T HN 0.835 nan 8.240 nan 0.000 0.499 194 Q N 1.012 120.891 119.800 0.132 0.000 2.061 194 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 194 Q C 2.517 178.518 176.000 0.001 0.000 0.984 194 Q CA 1.933 57.860 55.803 0.207 0.000 0.846 194 Q CB -0.415 28.443 28.738 0.200 0.000 0.902 194 Q HN 0.912 nan 8.270 nan 0.000 0.421 195 S N 0.992 116.460 115.700 -0.387 0.000 2.370 195 S HA -0.201 4.268 4.470 -0.000 0.000 0.226 195 S C 1.950 176.466 174.600 -0.141 0.000 1.033 195 S CA 1.281 59.096 58.200 -0.642 0.000 1.011 195 S CB -0.199 62.531 63.200 -0.784 0.000 0.852 195 S HN 0.226 nan 8.310 nan 0.000 0.457 196 K N -0.508 119.862 120.400 -0.049 0.000 2.103 196 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 196 K C 2.126 178.715 176.600 -0.018 0.000 1.052 196 K CA 1.209 57.483 56.287 -0.023 0.000 0.945 196 K CB -0.324 32.207 32.500 0.052 0.000 0.722 196 K HN 0.562 nan 8.250 nan 0.000 0.443 197 Y N 1.318 121.624 120.300 0.009 0.000 2.163 197 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 197 Y C 1.515 177.327 175.900 -0.147 0.000 1.136 197 Y CA 1.332 59.423 58.100 -0.015 0.000 1.147 197 Y CB -0.145 38.365 38.460 0.082 0.000 0.987 197 Y HN -0.043 nan 8.280 nan 0.000 0.509 198 L N 0.523 121.705 121.223 -0.068 0.000 2.700 198 L HA -0.163 4.177 4.340 -0.000 0.000 0.240 198 L C 1.841 178.399 176.870 -0.521 0.000 1.162 198 L CA 0.502 55.254 54.840 -0.147 0.000 0.874 198 L CB -0.510 41.769 42.059 0.366 0.000 1.001 198 L HN 0.397 nan 8.230 nan 0.000 0.447 199 M N -0.201 118.957 119.600 -0.738 0.000 2.630 199 M HA -0.075 4.405 4.480 -0.000 0.000 0.254 199 M C 2.066 177.984 176.300 -0.637 0.000 1.092 199 M CA 1.024 55.804 55.300 -0.866 0.000 1.087 199 M CB -0.203 32.000 32.600 -0.662 0.000 1.453 199 M HN 0.406 nan 8.290 nan 0.000 0.509 200 I N -2.973 117.111 120.570 -0.809 0.000 2.756 200 I HA -0.213 3.957 4.170 -0.000 0.000 0.262 200 I C 1.013 176.682 176.117 -0.747 0.000 1.225 200 I CA 1.379 62.117 61.300 -0.937 0.000 1.472 200 I CB -0.660 36.438 38.000 -1.504 0.000 1.094 200 I HN 0.158 nan 8.210 nan 0.000 0.454 201 Y N 1.224 121.339 120.300 -0.307 0.000 2.457 201 Y HA 0.243 4.793 4.550 -0.000 0.000 0.263 201 Y C 2.275 178.168 175.900 -0.011 0.000 1.164 201 Y CA -0.499 57.540 58.100 -0.101 0.000 1.274 201 Y CB -0.457 38.018 38.460 0.026 0.000 1.097 201 Y HN 0.139 nan 8.280 nan 0.000 0.523 202 K N 1.119 121.540 120.400 0.035 0.000 2.097 202 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 202 K C 1.164 177.808 176.600 0.073 0.000 1.050 202 K CA 1.791 58.138 56.287 0.101 0.000 0.938 202 K CB -0.039 32.453 32.500 -0.014 0.000 0.718 202 K HN 0.341 nan 8.250 nan 0.000 0.442 203 D N -0.190 120.216 120.400 0.009 0.000 2.378 203 D HA -0.162 4.478 4.640 -0.000 0.000 0.227 203 D C 0.040 176.360 176.300 0.033 0.000 1.012 203 D CA 0.436 54.438 54.000 0.003 0.000 0.905 203 D CB -0.665 40.101 40.800 -0.058 0.000 0.895 203 D HN 0.259 nan 8.370 nan 0.000 0.532 204 N N -0.109 118.628 118.700 0.062 0.000 2.710 204 N HA -0.279 4.461 4.740 -0.000 0.000 0.249 204 N C -0.945 174.591 175.510 0.042 0.000 1.059 204 N CA 0.863 53.946 53.050 0.054 0.000 0.720 204 N CB -1.069 37.447 38.487 0.047 0.000 0.983 204 N HN 0.422 nan 8.380 nan 0.000 0.544 205 E N 0.325 120.537 120.200 0.020 0.000 2.585 205 E HA 0.088 4.438 4.350 -0.000 0.000 0.252 205 E C 0.199 176.810 176.600 0.018 0.000 0.981 205 E CA 0.695 57.084 56.400 -0.018 0.000 0.943 205 E CB 0.338 29.955 29.700 -0.138 0.000 0.923 205 E HN 0.342 nan 8.360 nan 0.000 0.486 206 T N 2.119 116.693 114.554 0.032 0.000 2.940 206 T HA 0.705 5.055 4.350 -0.000 0.000 0.288 206 T C -0.200 174.520 174.700 0.033 0.000 1.033 206 T CA -0.962 61.154 62.100 0.027 0.000 1.033 206 T CB 0.731 69.628 68.868 0.049 0.000 1.079 206 T HN 0.331 nan 8.240 nan 0.000 0.496 207 L N 1.228 122.454 121.223 0.004 0.000 2.371 207 L HA 0.485 4.825 4.340 -0.000 0.000 0.262 207 L C -0.587 176.285 176.870 0.002 0.000 1.006 207 L CA -1.236 53.608 54.840 0.007 0.000 0.818 207 L CB 2.241 44.280 42.059 -0.034 0.000 1.354 207 L HN 0.727 nan 8.230 nan 0.000 0.415 208 D N 0.584 120.990 120.400 0.010 0.000 2.336 208 D HA 0.046 4.686 4.640 -0.000 0.000 0.249 208 D C 1.115 177.413 176.300 -0.003 0.000 1.213 208 D CA 0.049 54.052 54.000 0.006 0.000 0.870 208 D CB 1.456 42.262 40.800 0.010 0.000 1.076 208 D HN 0.605 nan 8.370 nan 0.000 0.483 209 S N 3.464 119.158 115.700 -0.010 0.000 2.419 209 S HA -0.268 4.202 4.470 -0.000 0.000 0.235 209 S C 1.581 176.174 174.600 -0.012 0.000 1.019 209 S CA 1.075 59.266 58.200 -0.015 0.000 0.982 209 S CB -0.152 63.034 63.200 -0.023 0.000 0.789 209 S HN 0.560 nan 8.310 nan 0.000 0.490 210 N N 2.011 120.706 118.700 -0.008 0.000 2.376 210 N HA -0.048 4.692 4.740 -0.000 0.000 0.177 210 N C 0.910 176.414 175.510 -0.009 0.000 1.024 210 N CA 1.430 54.475 53.050 -0.008 0.000 0.893 210 N CB -0.060 38.424 38.487 -0.004 0.000 0.980 210 N HN 0.626 nan 8.380 nan 0.000 0.439 211 T N -2.518 112.032 114.554 -0.006 0.000 3.393 211 T HA 0.507 4.857 4.350 -0.000 0.000 0.255 211 T C -0.550 174.145 174.700 -0.007 0.000 1.008 211 T CA -0.708 61.387 62.100 -0.007 0.000 1.053 211 T CB -0.189 68.678 68.868 -0.002 0.000 1.120 211 T HN -0.120 nan 8.240 nan 0.000 0.538 212 S N 1.002 116.696 115.700 -0.010 0.000 2.548 212 S HA 0.581 5.051 4.470 -0.000 0.000 0.286 212 S C -0.842 173.748 174.600 -0.018 0.000 1.098 212 S CA -0.862 57.334 58.200 -0.007 0.000 0.930 212 S CB 2.301 65.505 63.200 0.008 0.000 1.070 212 S HN 0.570 nan 8.310 nan 0.000 0.480 213 Q N 1.171 120.953 119.800 -0.030 0.000 2.351 213 Q HA 0.676 5.016 4.340 -0.000 0.000 0.273 213 Q C -1.118 174.828 176.000 -0.091 0.000 1.077 213 Q CA -0.753 55.010 55.803 -0.068 0.000 0.843 213 Q CB 2.119 30.805 28.738 -0.086 0.000 1.367 213 Q HN 0.563 nan 8.270 nan 0.000 0.449 214 I N 1.045 121.516 120.570 -0.166 0.000 2.478 214 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 214 I C -0.815 175.084 176.117 -0.363 0.000 1.042 214 I CA -0.470 60.664 61.300 -0.277 0.000 1.067 214 I CB 2.008 39.868 38.000 -0.233 0.000 1.233 214 I HN 0.478 nan 8.210 nan 0.000 0.431 215 E N 4.989 124.924 120.200 -0.441 0.000 2.222 215 E HA 0.647 4.997 4.350 -0.000 0.000 0.267 215 E C -1.384 174.781 176.600 -0.726 0.000 0.884 215 E CA -0.800 55.273 56.400 -0.544 0.000 0.764 215 E CB 3.455 32.906 29.700 -0.415 0.000 1.169 215 E HN 0.231 nan 8.360 nan 0.000 0.413 216 V N 3.242 122.645 119.914 -0.851 0.000 2.540 216 V HA 0.341 4.461 4.120 -0.000 0.000 0.302 216 V C -1.361 174.089 176.094 -1.072 0.000 1.035 216 V CA -0.797 61.016 62.300 -0.812 0.000 0.873 216 V CB 0.890 32.469 31.823 -0.407 0.000 0.992 216 V HN 0.591 nan 8.190 nan 0.000 0.428 217 Y N 5.193 125.057 120.300 -0.727 0.000 2.328 217 Y HA 0.725 5.275 4.550 -0.000 0.000 0.333 217 Y C -0.130 175.595 175.900 -0.291 0.000 0.958 217 Y CA -0.577 57.223 58.100 -0.500 0.000 1.167 217 Y CB 1.524 39.636 38.460 -0.580 0.000 1.151 217 Y HN 0.424 nan 8.280 nan 0.000 0.470 218 L N 2.855 124.035 121.223 -0.072 0.000 2.341 218 L HA 0.844 5.184 4.340 -0.000 0.000 0.267 218 L C -0.282 176.638 176.870 0.083 0.000 1.009 218 L CA -0.990 53.826 54.840 -0.040 0.000 0.819 218 L CB 2.642 44.512 42.059 -0.315 0.000 1.323 218 L HN 0.604 nan 8.230 nan 0.000 0.425 219 T N -2.387 112.271 114.554 0.172 0.000 2.921 219 T HA 0.478 4.828 4.350 -0.000 0.000 0.297 219 T C -0.275 174.585 174.700 0.267 0.000 1.013 219 T CA -0.663 61.544 62.100 0.179 0.000 0.990 219 T CB 1.663 70.603 68.868 0.119 0.000 1.023 219 T HN 0.687 nan 8.240 nan 0.000 0.447 220 T N 1.436 116.130 114.554 0.233 0.000 2.904 220 T HA 0.457 4.807 4.350 -0.000 0.000 0.290 220 T C 0.445 175.183 174.700 0.062 0.000 1.018 220 T CA -0.718 61.481 62.100 0.166 0.000 1.075 220 T CB 0.487 69.408 68.868 0.088 0.000 0.986 220 T HN 0.774 nan 8.240 nan 0.000 0.523 221 K N 0.000 120.401 120.400 0.002 0.000 2.780 221 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 221 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 221 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543