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 3lsf_1_H DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLSE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.622 176.600 0.036 0.000 0.988 4 K CA 0.000 56.300 56.287 0.021 0.000 0.838 4 K CB 0.000 32.501 32.500 0.002 0.000 1.064 5 T N 2.536 117.112 114.554 0.036 0.000 2.799 5 T HA 0.149 4.499 4.350 -0.000 0.000 0.296 5 T C -0.158 174.566 174.700 0.039 0.000 0.947 5 T CA -0.330 61.805 62.100 0.058 0.000 1.141 5 T CB 0.615 69.508 68.868 0.042 0.000 0.891 5 T HN 0.264 nan 8.240 nan 0.000 0.533 6 V N 5.363 125.313 119.914 0.060 0.000 2.508 6 V HA 0.104 4.224 4.120 -0.000 0.000 0.281 6 V C 0.483 176.593 176.094 0.026 0.000 1.041 6 V CA -0.470 61.799 62.300 -0.051 0.000 1.016 6 V CB 1.091 32.723 31.823 -0.318 0.000 0.984 6 V HN 0.650 nan 8.190 nan 0.000 0.478 7 V N 6.953 126.856 119.914 -0.018 0.000 2.405 7 V HA 0.182 4.302 4.120 -0.000 0.000 0.264 7 V C 0.179 176.268 176.094 -0.008 0.000 1.048 7 V CA -0.204 62.100 62.300 0.008 0.000 0.966 7 V CB 1.283 33.101 31.823 -0.008 0.000 1.015 7 V HN 0.608 nan 8.190 nan 0.000 0.477 8 V N 4.556 124.494 119.914 0.039 0.000 2.407 8 V HA 0.337 4.457 4.120 -0.000 0.000 0.278 8 V C 0.486 176.567 176.094 -0.022 0.000 1.037 8 V CA -0.191 62.114 62.300 0.007 0.000 0.900 8 V CB 1.683 33.540 31.823 0.056 0.000 0.983 8 V HN 0.895 nan 8.190 nan 0.000 0.459 9 T N 3.800 118.322 114.554 -0.054 0.000 2.837 9 T HA 0.619 4.969 4.350 -0.000 0.000 0.285 9 T C -0.216 174.426 174.700 -0.097 0.000 0.984 9 T CA 0.071 62.128 62.100 -0.071 0.000 1.049 9 T CB 1.330 70.157 68.868 -0.068 0.000 0.947 9 T HN 0.950 nan 8.240 nan 0.000 0.472 10 T N 3.322 117.798 114.554 -0.130 0.000 2.645 10 T HA 0.688 5.037 4.350 -0.000 0.000 0.300 10 T C -1.778 172.802 174.700 -0.200 0.000 1.210 10 T CA -0.662 61.341 62.100 -0.161 0.000 1.034 10 T CB 1.127 69.894 68.868 -0.168 0.000 1.537 10 T HN 0.679 nan 8.240 nan 0.000 0.492 11 I N 1.394 121.831 120.570 -0.223 0.000 2.686 11 I HA 0.521 4.691 4.170 -0.000 0.000 0.295 11 I C -1.120 174.893 176.117 -0.173 0.000 1.114 11 I CA -1.238 59.916 61.300 -0.243 0.000 1.038 11 I CB 1.711 39.454 38.000 -0.429 0.000 1.238 11 I HN 0.593 nan 8.210 nan 0.000 0.420 12 L N 6.294 127.442 121.223 -0.125 0.000 2.536 12 L HA 0.250 4.590 4.340 -0.000 0.000 0.282 12 L C -0.565 176.293 176.870 -0.020 0.000 1.147 12 L CA 0.461 55.265 54.840 -0.060 0.000 0.936 12 L CB -0.289 41.761 42.059 -0.015 0.000 1.279 12 L HN 0.493 nan 8.230 nan 0.000 0.461 13 E N 2.134 122.335 120.200 0.002 0.000 2.294 13 E HA 0.276 4.626 4.350 -0.000 0.000 0.272 13 E C -1.093 175.531 176.600 0.040 0.000 0.896 13 E CA -0.358 56.086 56.400 0.072 0.000 0.802 13 E CB 1.481 31.263 29.700 0.138 0.000 1.267 13 E HN 0.343 nan 8.360 nan 0.000 0.406 14 S N 5.506 121.179 115.700 -0.044 0.000 2.564 14 S HA 0.284 4.754 4.470 -0.000 0.000 0.278 14 S C -1.905 172.281 174.600 -0.691 0.000 1.333 14 S CA -0.856 57.164 58.200 -0.300 0.000 1.048 14 S CB 0.938 64.041 63.200 -0.162 0.000 0.900 14 S HN 0.510 nan 8.310 nan 0.000 0.505 15 P HA 0.207 nan 4.420 nan 0.000 0.254 15 P C -0.169 176.620 177.300 -0.851 0.000 1.620 15 P CA -0.058 62.393 63.100 -1.082 0.000 1.050 15 P CB -0.076 30.795 31.700 -1.382 0.000 1.539 16 Y N 0.031 120.081 120.300 -0.417 0.000 2.176 16 Y HA 0.018 4.568 4.550 -0.000 0.000 0.291 16 Y C 1.408 177.136 175.900 -0.286 0.000 1.122 16 Y CA 1.065 59.022 58.100 -0.238 0.000 1.128 16 Y CB -0.106 38.297 38.460 -0.094 0.000 1.005 16 Y HN -0.245 nan 8.280 nan 0.000 0.509 17 V N 1.314 121.176 119.914 -0.087 0.000 2.569 17 V HA 0.366 4.486 4.120 -0.000 0.000 0.301 17 V C -0.694 175.346 176.094 -0.089 0.000 1.044 17 V CA -0.869 61.351 62.300 -0.134 0.000 0.874 17 V CB 1.661 33.385 31.823 -0.166 0.000 1.002 17 V HN 0.089 nan 8.190 nan 0.000 0.424 18 M N 4.583 124.154 119.600 -0.048 0.000 2.446 18 M HA 0.593 5.073 4.480 -0.000 0.000 0.294 18 M C -0.696 175.680 176.300 0.127 0.000 1.158 18 M CA -0.587 54.725 55.300 0.019 0.000 0.899 18 M CB 2.537 35.115 32.600 -0.037 0.000 1.687 18 M HN 0.375 nan 8.290 nan 0.000 0.455 19 M N 2.482 122.160 119.600 0.130 0.000 2.217 19 M HA 0.219 4.699 4.480 -0.000 0.000 0.352 19 M C -0.179 176.108 176.300 -0.021 0.000 1.376 19 M CA 0.213 55.550 55.300 0.063 0.000 1.107 19 M CB 0.371 33.006 32.600 0.059 0.000 1.723 19 M HN 0.581 nan 8.290 nan 0.000 0.461 20 K N 2.243 122.555 120.400 -0.147 0.000 2.436 20 K HA -0.068 4.252 4.320 -0.000 0.000 0.275 20 K C 0.896 177.457 176.600 -0.065 0.000 0.999 20 K CA -0.007 56.132 56.287 -0.246 0.000 0.980 20 K CB 0.721 32.730 32.500 -0.817 0.000 0.919 20 K HN 0.406 nan 8.250 nan 0.000 0.484 21 K N 2.699 123.108 120.400 0.016 0.000 1.975 21 K HA -0.333 3.987 4.320 -0.000 0.000 0.233 21 K C 0.215 176.903 176.600 0.146 0.000 0.991 21 K CA 2.481 58.822 56.287 0.091 0.000 1.022 21 K CB -0.364 32.194 32.500 0.097 0.000 0.723 21 K HN 0.674 nan 8.250 nan 0.000 0.473 22 N N -0.702 118.144 118.700 0.243 0.000 2.451 22 N HA 0.102 4.842 4.740 -0.000 0.000 0.264 22 N C -0.546 175.012 175.510 0.080 0.000 1.167 22 N CA -0.125 52.999 53.050 0.124 0.000 0.898 22 N CB 0.308 38.820 38.487 0.042 0.000 1.176 22 N HN 0.310 nan 8.380 nan 0.000 0.507 23 H N -0.360 118.685 119.070 -0.041 0.000 2.520 23 H HA 0.168 4.724 4.556 -0.000 0.000 0.284 23 H C 0.910 176.183 175.328 -0.091 0.000 1.037 23 H CA 0.026 56.031 56.048 -0.072 0.000 1.168 23 H CB 0.375 30.076 29.762 -0.102 0.000 1.497 23 H HN 0.280 nan 8.280 nan 0.000 0.547 24 E N 0.395 120.615 120.200 0.033 0.000 2.463 24 E HA -0.108 4.242 4.350 -0.000 0.000 0.201 24 E C 1.367 177.957 176.600 -0.016 0.000 1.045 24 E CA 0.561 56.961 56.400 0.001 0.000 0.872 24 E CB 0.192 29.900 29.700 0.013 0.000 0.797 24 E HN 0.402 nan 8.360 nan 0.000 0.538 25 M N 0.277 119.860 119.600 -0.028 0.000 2.289 25 M HA 0.104 4.584 4.480 -0.000 0.000 0.335 25 M C -0.159 176.113 176.300 -0.046 0.000 0.961 25 M CA -0.103 55.178 55.300 -0.032 0.000 1.018 25 M CB 0.302 32.885 32.600 -0.028 0.000 1.678 25 M HN -0.072 nan 8.290 nan 0.000 0.589 26 L N 2.817 124.003 121.223 -0.061 0.000 2.425 26 L HA 0.277 4.617 4.340 -0.000 0.000 0.225 26 L C 0.453 177.293 176.870 -0.050 0.000 1.222 26 L CA 0.581 55.380 54.840 -0.069 0.000 0.832 26 L CB 0.413 42.417 42.059 -0.091 0.000 1.238 26 L HN 0.477 nan 8.230 nan 0.000 0.533 27 E N -0.317 119.858 120.200 -0.041 0.000 2.238 27 E HA 0.595 4.945 4.350 -0.000 0.000 0.267 27 E C 0.090 176.675 176.600 -0.024 0.000 0.887 27 E CA -0.452 55.931 56.400 -0.028 0.000 0.769 27 E CB 1.329 31.016 29.700 -0.022 0.000 1.187 27 E HN 0.841 nan 8.360 nan 0.000 0.416 28 G N 2.903 111.699 108.800 -0.007 0.000 2.645 28 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.246 28 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.246 28 G C 0.319 175.237 174.900 0.031 0.000 1.322 28 G CA 0.184 45.291 45.100 0.011 0.000 0.898 28 G HN 0.631 nan 8.290 nan 0.000 0.573 29 N N 0.532 119.256 118.700 0.039 0.000 2.309 29 N HA -0.060 4.679 4.740 -0.000 0.000 0.182 29 N C 1.939 177.506 175.510 0.095 0.000 1.018 29 N CA 1.231 54.349 53.050 0.114 0.000 0.876 29 N CB -0.230 38.270 38.487 0.022 0.000 0.972 29 N HN 0.620 nan 8.380 nan 0.000 0.434 30 E N 1.429 121.649 120.200 0.032 0.000 2.333 30 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 30 E C 1.333 177.933 176.600 0.001 0.000 1.007 30 E CA 0.426 56.849 56.400 0.039 0.000 0.845 30 E CB 0.096 29.828 29.700 0.054 0.000 0.766 30 E HN 0.359 nan 8.360 nan 0.000 0.507 31 R N -0.856 119.571 120.500 -0.122 0.000 2.152 31 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 31 R C 0.286 176.310 176.300 -0.459 0.000 1.117 31 R CA 0.855 56.764 56.100 -0.318 0.000 0.981 31 R CB -0.034 29.892 30.300 -0.622 0.000 0.870 31 R HN 0.072 nan 8.270 nan 0.000 0.451 32 Y N 0.376 120.660 120.300 -0.027 0.000 2.457 32 Y HA 0.268 4.818 4.550 -0.000 0.000 0.333 32 Y C 0.150 176.013 175.900 -0.061 0.000 1.119 32 Y CA -1.384 56.687 58.100 -0.050 0.000 1.143 32 Y CB 1.321 39.766 38.460 -0.025 0.000 1.230 32 Y HN 0.018 nan 8.280 nan 0.000 0.469 33 E N 0.290 120.537 120.200 0.079 0.000 2.408 33 E HA 0.860 5.210 4.350 -0.000 0.000 0.275 33 E C -0.653 175.753 176.600 -0.323 0.000 0.935 33 E CA -1.217 55.174 56.400 -0.015 0.000 0.775 33 E CB 2.716 32.480 29.700 0.108 0.000 1.277 33 E HN 0.853 nan 8.360 nan 0.000 0.455 34 G N 0.054 108.394 108.800 -0.767 0.000 2.369 34 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.307 34 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.307 34 G C -0.596 173.519 174.900 -1.309 0.000 1.327 34 G CA -0.328 43.809 45.100 -1.604 0.000 0.963 34 G HN 0.647 nan 8.290 nan 0.000 0.590 35 Y N -0.201 119.272 120.300 -1.378 0.000 2.128 35 Y HA -0.136 4.414 4.550 -0.000 0.000 0.284 35 Y C 2.980 178.772 175.900 -0.180 0.000 1.154 35 Y CA 3.147 60.924 58.100 -0.537 0.000 1.149 35 Y CB -0.251 38.119 38.460 -0.150 0.000 0.976 35 Y HN 0.537 nan 8.280 nan 0.000 0.505 36 C N -1.058 118.299 119.300 0.096 0.000 2.468 36 C HA -0.051 4.409 4.460 -0.000 0.000 0.277 36 C C 2.696 177.627 174.990 -0.099 0.000 1.400 36 C CA 0.736 59.779 59.018 0.042 0.000 1.770 36 C CB -1.006 26.798 27.740 0.106 0.000 1.905 36 C HN 0.512 nan 8.230 nan 0.000 0.519 37 V N 1.106 120.949 119.914 -0.119 0.000 2.358 37 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 37 V C 2.090 178.165 176.094 -0.032 0.000 1.047 37 V CA 2.114 64.384 62.300 -0.050 0.000 1.035 37 V CB -0.599 31.213 31.823 -0.019 0.000 0.658 37 V HN 0.439 nan 8.190 nan 0.000 0.452 38 D N -0.055 120.311 120.400 -0.055 0.000 2.117 38 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 38 D C 1.943 178.173 176.300 -0.117 0.000 0.987 38 D CA 1.044 55.032 54.000 -0.019 0.000 0.829 38 D CB -0.323 40.521 40.800 0.074 0.000 0.961 38 D HN 0.314 nan 8.370 nan 0.000 0.460 39 L N 1.034 122.113 121.223 -0.239 0.000 2.017 39 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 39 L C 2.112 178.848 176.870 -0.223 0.000 1.073 39 L CA 1.857 56.527 54.840 -0.283 0.000 0.745 39 L CB -0.913 40.901 42.059 -0.409 0.000 0.894 39 L HN -0.013 nan 8.230 nan 0.000 0.432 40 A N -0.439 122.248 122.820 -0.221 0.000 1.908 40 A HA -0.168 4.151 4.320 -0.000 0.000 0.218 40 A C 2.474 179.821 177.584 -0.393 0.000 1.181 40 A CA 2.096 53.939 52.037 -0.324 0.000 0.627 40 A CB -1.264 17.534 19.000 -0.338 0.000 0.818 40 A HN 0.606 nan 8.150 nan 0.000 0.445 41 A N -0.615 122.108 122.820 -0.161 0.000 1.908 41 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 41 A C 2.017 179.551 177.584 -0.082 0.000 1.181 41 A CA 1.755 53.778 52.037 -0.022 0.000 0.627 41 A CB -0.451 18.596 19.000 0.078 0.000 0.818 41 A HN 0.512 nan 8.150 nan 0.000 0.445 42 E N -0.234 119.922 120.200 -0.074 0.000 2.047 42 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 42 E C 2.114 178.716 176.600 0.003 0.000 0.987 42 E CA 0.921 57.321 56.400 0.001 0.000 0.799 42 E CB -0.310 29.397 29.700 0.011 0.000 0.752 42 E HN 0.563 nan 8.360 nan 0.000 0.449 43 I N 1.179 121.683 120.570 -0.111 0.000 2.163 43 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 43 I C 2.510 178.434 176.117 -0.321 0.000 1.085 43 I CA 1.135 62.361 61.300 -0.122 0.000 1.347 43 I CB -1.368 36.578 38.000 -0.091 0.000 1.044 43 I HN -0.040 nan 8.210 nan 0.000 0.408 44 A N 0.767 123.218 122.820 -0.615 0.000 1.908 44 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 44 A C 2.467 179.656 177.584 -0.659 0.000 1.181 44 A CA 2.108 53.405 52.037 -1.234 0.000 0.627 44 A CB -0.597 17.903 19.000 -0.832 0.000 0.818 44 A HN 0.415 nan 8.150 nan 0.000 0.445 45 K N -1.231 118.977 120.400 -0.320 0.000 2.002 45 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 45 K C 2.027 178.493 176.600 -0.224 0.000 1.048 45 K CA 1.617 57.770 56.287 -0.225 0.000 0.930 45 K CB -0.360 32.024 32.500 -0.193 0.000 0.714 45 K HN 0.650 nan 8.250 nan 0.000 0.438 46 H N -0.706 118.276 119.070 -0.146 0.000 2.423 46 H HA -0.075 4.481 4.556 -0.000 0.000 0.297 46 H C 2.030 177.316 175.328 -0.070 0.000 1.075 46 H CA 1.446 57.443 56.048 -0.086 0.000 1.342 46 H CB 0.079 29.804 29.762 -0.061 0.000 1.395 46 H HN 0.353 nan 8.280 nan 0.000 0.530 47 C N -0.401 118.891 119.300 -0.013 0.000 2.673 47 C HA 0.248 4.708 4.460 -0.000 0.000 0.264 47 C C 1.584 176.602 174.990 0.048 0.000 1.304 47 C CA 0.566 59.617 59.018 0.055 0.000 1.727 47 C CB -0.386 27.476 27.740 0.203 0.000 1.932 47 C HN 0.788 nan 8.230 nan 0.000 0.563 48 G N 1.789 110.536 108.800 -0.088 0.000 2.289 48 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.280 48 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.280 48 G C -0.345 174.600 174.900 0.075 0.000 1.089 48 G CA 0.445 45.526 45.100 -0.031 0.000 0.939 48 G HN 0.730 nan 8.290 nan 0.000 0.499 49 F N -1.716 118.268 119.950 0.056 0.000 2.593 49 F HA 0.888 5.415 4.527 -0.000 0.000 0.320 49 F C -0.069 175.814 175.800 0.139 0.000 1.060 49 F CA -2.283 55.762 58.000 0.075 0.000 0.940 49 F CB 1.315 40.352 39.000 0.061 0.000 1.268 49 F HN 0.019 nan 8.300 nan 0.000 0.475 50 K N 1.408 122.043 120.400 0.392 0.000 2.098 50 K HA 0.518 4.837 4.320 -0.000 0.000 0.258 50 K C -1.616 175.257 176.600 0.454 0.000 0.973 50 K CA -0.786 55.677 56.287 0.293 0.000 0.898 50 K CB 1.715 34.283 32.500 0.113 0.000 1.057 50 K HN 0.839 nan 8.250 nan 0.000 0.447 51 Y N -1.513 118.907 120.300 0.199 0.000 2.597 51 Y HA 0.506 5.056 4.550 -0.000 0.000 0.340 51 Y C -1.375 174.587 175.900 0.104 0.000 1.097 51 Y CA -1.372 56.840 58.100 0.187 0.000 1.037 51 Y CB 1.333 39.977 38.460 0.306 0.000 1.305 51 Y HN 0.373 nan 8.280 nan 0.000 0.463 52 K N 3.067 123.573 120.400 0.177 0.000 2.463 52 K HA 0.564 4.884 4.320 -0.000 0.000 0.255 52 K C -1.774 174.933 176.600 0.178 0.000 0.942 52 K CA -0.626 55.717 56.287 0.092 0.000 0.814 52 K CB 1.203 33.736 32.500 0.055 0.000 1.122 52 K HN 0.901 nan 8.250 nan 0.000 0.425 53 L N 4.055 125.391 121.223 0.188 0.000 2.360 53 L HA 0.260 4.600 4.340 -0.000 0.000 0.276 53 L C 0.286 177.188 176.870 0.054 0.000 1.121 53 L CA -0.175 54.739 54.840 0.124 0.000 0.845 53 L CB 1.026 43.148 42.059 0.105 0.000 1.143 53 L HN 0.761 nan 8.230 nan 0.000 0.452 54 T N 0.955 115.502 114.554 -0.012 0.000 2.876 54 T HA 0.579 4.929 4.350 -0.000 0.000 0.289 54 T C -0.364 174.282 174.700 -0.089 0.000 1.014 54 T CA -0.888 61.202 62.100 -0.017 0.000 0.986 54 T CB 1.789 70.660 68.868 0.006 0.000 1.021 54 T HN 0.129 nan 8.240 nan 0.000 0.458 55 I N 3.278 123.799 120.570 -0.081 0.000 2.395 55 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 55 I C 1.045 177.121 176.117 -0.068 0.000 1.023 55 I CA -1.231 60.004 61.300 -0.109 0.000 1.350 55 I CB 1.136 39.088 38.000 -0.079 0.000 1.409 55 I HN 0.687 nan 8.210 nan 0.000 0.507 56 V N 7.613 127.473 119.914 -0.090 0.000 2.584 56 V HA 0.025 4.145 4.120 -0.000 0.000 0.303 56 V C 1.612 177.682 176.094 -0.040 0.000 1.035 56 V CA 0.949 63.209 62.300 -0.066 0.000 1.172 56 V CB 0.922 32.688 31.823 -0.096 0.000 0.896 56 V HN 1.036 nan 8.190 nan 0.000 0.486 57 G N 5.000 113.790 108.800 -0.017 0.000 2.440 57 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 57 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 57 G C 0.889 175.788 174.900 -0.002 0.000 1.154 57 G CA 0.956 46.053 45.100 -0.004 0.000 0.767 57 G HN 1.022 nan 8.290 nan 0.000 0.552 58 D N -0.868 119.532 120.400 -0.000 0.000 2.339 58 D HA 0.236 4.876 4.640 -0.000 0.000 0.217 58 D C 1.654 177.953 176.300 -0.002 0.000 1.050 58 D CA 0.489 54.493 54.000 0.007 0.000 0.856 58 D CB -0.604 40.210 40.800 0.022 0.000 0.922 58 D HN 0.511 nan 8.370 nan 0.000 0.518 59 G N 0.184 108.966 108.800 -0.030 0.000 2.179 59 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 59 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 59 G C 0.034 174.891 174.900 -0.072 0.000 1.010 59 G CA 0.483 45.550 45.100 -0.054 0.000 0.736 59 G HN 0.502 nan 8.290 nan 0.000 0.513 60 K N -1.834 118.525 120.400 -0.069 0.000 2.281 60 K HA 0.614 4.934 4.320 -0.000 0.000 0.242 60 K C 0.626 177.164 176.600 -0.102 0.000 0.971 60 K CA -1.096 55.179 56.287 -0.019 0.000 0.834 60 K CB 1.205 33.749 32.500 0.073 0.000 1.181 60 K HN -0.007 nan 8.250 nan 0.000 0.435 61 Y N 0.454 120.789 120.300 0.058 0.000 2.176 61 Y HA 0.087 4.637 4.550 -0.000 0.000 0.291 61 Y C 1.119 177.075 175.900 0.094 0.000 1.122 61 Y CA 1.145 59.277 58.100 0.053 0.000 1.128 61 Y CB 0.494 38.983 38.460 0.049 0.000 1.005 61 Y HN 0.774 nan 8.280 nan 0.000 0.509 62 G N -0.713 108.267 108.800 0.299 0.000 2.380 62 G HA2 0.473 4.433 3.960 -0.000 0.000 0.250 62 G HA3 0.473 4.433 3.960 -0.000 0.000 0.250 62 G C -1.693 173.442 174.900 0.392 0.000 1.578 62 G CA -0.520 44.773 45.100 0.321 0.000 0.974 62 G HN 0.449 nan 8.290 nan 0.000 0.680 63 A N 2.317 125.330 122.820 0.323 0.000 2.566 63 A HA 0.946 5.266 4.320 -0.000 0.000 0.292 63 A C -0.242 177.202 177.584 -0.232 0.000 1.112 63 A CA -0.830 51.280 52.037 0.122 0.000 0.707 63 A CB 1.778 20.800 19.000 0.037 0.000 1.302 63 A HN 1.004 nan 8.150 nan 0.000 0.409 64 R N 1.175 121.230 120.500 -0.741 0.000 2.229 64 R HA 0.236 4.575 4.340 -0.000 0.000 0.328 64 R C -0.959 175.076 176.300 -0.441 0.000 1.009 64 R CA -0.515 54.990 56.100 -0.992 0.000 0.864 64 R CB 0.652 30.073 30.300 -1.464 0.000 1.085 64 R HN 0.832 nan 8.270 nan 0.000 0.453 65 D N 3.517 123.745 120.400 -0.288 0.000 2.450 65 D HA -0.036 4.603 4.640 -0.000 0.000 0.247 65 D C 0.790 176.997 176.300 -0.155 0.000 1.162 65 D CA 0.345 54.248 54.000 -0.162 0.000 0.879 65 D CB 1.476 42.216 40.800 -0.099 0.000 1.163 65 D HN 0.669 nan 8.370 nan 0.000 0.472 66 A N 4.949 127.701 122.820 -0.113 0.000 1.940 66 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 66 A C 1.632 179.175 177.584 -0.067 0.000 1.176 66 A CA 1.875 53.859 52.037 -0.088 0.000 0.631 66 A CB -0.181 18.786 19.000 -0.055 0.000 0.814 66 A HN 0.778 nan 8.150 nan 0.000 0.446 67 D N -0.508 119.859 120.400 -0.055 0.000 2.165 67 D HA -0.136 4.504 4.640 -0.000 0.000 0.213 67 D C 2.059 178.334 176.300 -0.042 0.000 0.983 67 D CA 1.939 55.916 54.000 -0.039 0.000 0.881 67 D CB -1.481 39.301 40.800 -0.029 0.000 1.028 67 D HN 0.476 nan 8.370 nan 0.000 0.457 68 T N -1.304 113.223 114.554 -0.045 0.000 2.929 68 T HA -0.138 4.212 4.350 -0.000 0.000 0.271 68 T C 1.018 175.692 174.700 -0.043 0.000 1.085 68 T CA 1.113 63.189 62.100 -0.039 0.000 1.125 68 T CB -0.315 68.530 68.868 -0.039 0.000 0.874 68 T HN 0.071 nan 8.240 nan 0.000 0.494 69 K N 0.151 120.504 120.400 -0.078 0.000 3.274 69 K HA -0.128 4.192 4.320 -0.000 0.000 0.300 69 K C -0.140 176.401 176.600 -0.098 0.000 1.230 69 K CA 0.588 56.811 56.287 -0.108 0.000 0.884 69 K CB -2.492 29.980 32.500 -0.046 0.000 1.242 69 K HN 0.594 nan 8.250 nan 0.000 0.467 70 I N 0.598 121.128 120.570 -0.067 0.000 2.353 70 I HA 0.163 4.332 4.170 -0.000 0.000 0.293 70 I C 0.659 176.805 176.117 0.049 0.000 0.992 70 I CA -0.715 60.623 61.300 0.064 0.000 1.268 70 I CB 0.487 38.494 38.000 0.012 0.000 1.387 70 I HN -0.034 nan 8.210 nan 0.000 0.478 71 W N 6.405 127.880 121.300 0.291 0.000 2.266 71 W HA 0.138 4.798 4.660 -0.000 0.000 0.317 71 W C 0.547 177.197 176.519 0.219 0.000 1.310 71 W CA -0.129 57.340 57.345 0.206 0.000 1.207 71 W CB 0.340 29.865 29.460 0.108 0.000 1.199 71 W HN 0.523 nan 8.180 nan 0.000 0.544 72 N N 1.850 120.758 118.700 0.346 0.000 2.671 72 N HA 0.783 5.523 4.740 -0.000 0.000 0.303 72 N C 0.573 176.220 175.510 0.228 0.000 1.277 72 N CA 0.053 53.243 53.050 0.235 0.000 0.933 72 N CB 0.102 38.667 38.487 0.131 0.000 1.190 72 N HN 0.688 nan 8.380 nan 0.000 0.600 73 G N -0.786 108.097 108.800 0.139 0.000 2.601 73 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.252 73 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.252 73 G C 0.611 175.546 174.900 0.060 0.000 1.294 73 G CA 0.438 45.590 45.100 0.087 0.000 0.912 73 G HN 0.658 nan 8.290 nan 0.000 0.574 74 M N -0.530 119.076 119.600 0.009 0.000 2.159 74 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 74 M C 2.790 179.071 176.300 -0.032 0.000 1.063 74 M CA 1.959 57.242 55.300 -0.029 0.000 1.110 74 M CB -0.482 32.080 32.600 -0.064 0.000 1.374 74 M HN 0.389 nan 8.290 nan 0.000 0.411 75 V N 0.204 120.116 119.914 -0.003 0.000 2.295 75 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 75 V C 2.573 178.584 176.094 -0.139 0.000 1.049 75 V CA 2.221 64.447 62.300 -0.123 0.000 1.024 75 V CB -1.684 30.062 31.823 -0.129 0.000 0.648 75 V HN 0.627 nan 8.190 nan 0.000 0.447 76 G N -0.352 108.497 108.800 0.082 0.000 2.440 76 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 76 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 76 G C 1.434 176.416 174.900 0.137 0.000 1.154 76 G CA 0.779 46.000 45.100 0.201 0.000 0.767 76 G HN 0.535 nan 8.290 nan 0.000 0.552 77 E N 0.434 120.679 120.200 0.075 0.000 2.097 77 E HA -0.119 4.230 4.350 -0.000 0.000 0.196 77 E C 2.641 179.219 176.600 -0.036 0.000 1.000 77 E CA 0.786 57.209 56.400 0.037 0.000 0.804 77 E CB -0.291 29.409 29.700 0.001 0.000 0.740 77 E HN 0.461 nan 8.360 nan 0.000 0.454 78 L N 0.425 121.577 121.223 -0.118 0.000 2.044 78 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 78 L C 2.635 179.361 176.870 -0.240 0.000 1.075 78 L CA 0.605 55.337 54.840 -0.180 0.000 0.747 78 L CB -0.477 41.439 42.059 -0.239 0.000 0.903 78 L HN -0.033 nan 8.230 nan 0.000 0.435 79 V N -1.000 118.690 119.914 -0.373 0.000 2.343 79 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 79 V C 1.764 177.530 176.094 -0.547 0.000 1.051 79 V CA 1.750 63.707 62.300 -0.572 0.000 1.036 79 V CB -0.600 30.689 31.823 -0.890 0.000 0.654 79 V HN 0.372 nan 8.190 nan 0.000 0.451 80 Y N 0.136 120.417 120.300 -0.032 0.000 2.468 80 Y HA 0.479 5.028 4.550 -0.000 0.000 0.268 80 Y C 1.781 177.667 175.900 -0.022 0.000 1.177 80 Y CA 0.099 58.194 58.100 -0.010 0.000 1.265 80 Y CB -0.190 38.279 38.460 0.016 0.000 1.103 80 Y HN 0.294 nan 8.280 nan 0.000 0.522 81 G N 0.111 108.927 108.800 0.026 0.000 2.136 81 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 81 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 81 G C 1.220 176.127 174.900 0.011 0.000 0.989 81 G CA 0.339 45.440 45.100 0.003 0.000 0.682 81 G HN 0.216 nan 8.290 nan 0.000 0.522 82 K N -0.311 120.104 120.400 0.025 0.000 2.361 82 K HA 0.552 4.872 4.320 -0.000 0.000 0.196 82 K C 1.176 177.771 176.600 -0.009 0.000 1.039 82 K CA 1.233 57.531 56.287 0.018 0.000 1.001 82 K CB 0.345 32.869 32.500 0.040 0.000 0.795 82 K HN 1.211 nan 8.250 nan 0.000 0.495 83 A N 0.499 123.300 122.820 -0.032 0.000 2.556 83 A HA 0.453 4.773 4.320 -0.000 0.000 0.294 83 A C -0.463 177.073 177.584 -0.080 0.000 1.091 83 A CA -0.635 51.371 52.037 -0.051 0.000 0.704 83 A CB 1.173 20.141 19.000 -0.053 0.000 1.300 83 A HN -0.075 nan 8.150 nan 0.000 0.406 84 D N -0.137 120.206 120.400 -0.095 0.000 2.301 84 D HA 0.205 4.845 4.640 -0.000 0.000 0.206 84 D C 0.073 176.280 176.300 -0.156 0.000 0.979 84 D CA 1.235 55.157 54.000 -0.131 0.000 0.874 84 D CB 0.753 41.459 40.800 -0.158 0.000 0.968 84 D HN 0.469 nan 8.370 nan 0.000 0.510 85 I N -0.324 120.163 120.570 -0.139 0.000 2.828 85 I HA 0.409 4.578 4.170 -0.000 0.000 0.295 85 I C -2.051 174.004 176.117 -0.104 0.000 1.459 85 I CA -0.782 60.436 61.300 -0.136 0.000 1.015 85 I CB 2.105 40.014 38.000 -0.153 0.000 1.345 85 I HN -0.204 nan 8.210 nan 0.000 0.449 86 A N 7.768 130.530 122.820 -0.097 0.000 2.303 86 A HA 0.816 5.136 4.320 -0.000 0.000 0.320 86 A C -1.108 176.456 177.584 -0.034 0.000 1.192 86 A CA -0.400 51.594 52.037 -0.071 0.000 0.821 86 A CB 0.703 19.657 19.000 -0.076 0.000 1.188 86 A HN 0.559 nan 8.150 nan 0.000 0.492 87 I N 2.447 122.990 120.570 -0.046 0.000 2.437 87 I HA 0.623 4.793 4.170 -0.000 0.000 0.279 87 I C 0.188 176.280 176.117 -0.042 0.000 1.028 87 I CA 0.117 61.390 61.300 -0.045 0.000 1.142 87 I CB 1.409 39.349 38.000 -0.100 0.000 1.266 87 I HN 0.823 nan 8.210 nan 0.000 0.461 88 A N 7.396 130.228 122.820 0.020 0.000 2.544 88 A HA 0.679 4.999 4.320 -0.000 0.000 0.291 88 A C -2.857 174.671 177.584 -0.094 0.000 1.055 88 A CA -0.943 51.063 52.037 -0.050 0.000 0.651 88 A CB 1.315 20.264 19.000 -0.085 0.000 1.296 88 A HN 0.339 nan 8.150 nan 0.000 0.431 89 P HA 0.294 nan 4.420 nan 0.000 0.230 89 P C -0.844 175.932 177.300 -0.874 0.000 1.791 89 P CA 0.204 62.524 63.100 -1.301 0.000 1.020 89 P CB -0.351 30.276 31.700 -1.788 0.000 1.977 90 L N 2.264 123.306 121.223 -0.302 0.000 2.265 90 L HA 0.347 4.687 4.340 -0.000 0.000 0.289 90 L C 0.093 177.029 176.870 0.110 0.000 1.033 90 L CA 0.041 54.914 54.840 0.055 0.000 0.814 90 L CB 1.003 43.208 42.059 0.243 0.000 1.203 90 L HN -0.037 nan 8.230 nan 0.000 0.423 91 T N 6.266 120.868 114.554 0.079 0.000 2.870 91 T HA 0.343 4.693 4.350 -0.000 0.000 0.300 91 T C 0.518 175.038 174.700 -0.300 0.000 0.989 91 T CA 0.021 62.120 62.100 -0.001 0.000 1.139 91 T CB 0.092 68.944 68.868 -0.027 0.000 0.920 91 T HN 0.404 nan 8.240 nan 0.000 0.537 92 I N 4.485 124.701 120.570 -0.590 0.000 2.494 92 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 92 I C 1.131 176.954 176.117 -0.491 0.000 1.106 92 I CA -0.021 60.645 61.300 -1.057 0.000 1.369 92 I CB -0.030 37.471 38.000 -0.831 0.000 1.410 92 I HN 0.701 nan 8.210 nan 0.000 0.523 93 T N 2.763 117.120 114.554 -0.329 0.000 2.906 93 T HA 0.337 4.687 4.350 -0.000 0.000 0.295 93 T C 0.493 175.189 174.700 -0.007 0.000 1.075 93 T CA -0.904 61.136 62.100 -0.100 0.000 1.005 93 T CB 1.893 70.758 68.868 -0.004 0.000 1.136 93 T HN 0.352 nan 8.240 nan 0.000 0.498 94 L N 2.619 123.848 121.223 0.009 0.000 2.017 94 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 94 L C 2.656 179.578 176.870 0.088 0.000 1.073 94 L CA 2.560 57.423 54.840 0.038 0.000 0.745 94 L CB -1.003 41.068 42.059 0.019 0.000 0.894 94 L HN 0.792 nan 8.230 nan 0.000 0.432 95 V N -2.479 117.507 119.914 0.120 0.000 2.490 95 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 95 V C 2.565 178.804 176.094 0.241 0.000 1.061 95 V CA 1.806 64.229 62.300 0.204 0.000 1.064 95 V CB -1.035 30.937 31.823 0.249 0.000 0.670 95 V HN 0.468 nan 8.190 nan 0.000 0.461 96 R N 0.383 121.003 120.500 0.200 0.000 2.073 96 R HA -0.070 4.269 4.340 -0.000 0.000 0.229 96 R C 2.409 178.752 176.300 0.070 0.000 1.120 96 R CA 1.516 57.666 56.100 0.083 0.000 0.967 96 R CB -0.388 30.083 30.300 0.286 0.000 0.862 96 R HN 0.578 nan 8.270 nan 0.000 0.436 97 E N 1.309 121.637 120.200 0.214 0.000 2.267 97 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 97 E C 1.174 177.799 176.600 0.043 0.000 0.998 97 E CA 1.281 57.785 56.400 0.173 0.000 0.830 97 E CB 0.098 29.901 29.700 0.172 0.000 0.751 97 E HN 0.341 nan 8.360 nan 0.000 0.491 98 E N -0.927 119.295 120.200 0.036 0.000 2.274 98 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 98 E C 1.715 178.290 176.600 -0.041 0.000 0.996 98 E CA 1.140 57.551 56.400 0.019 0.000 0.840 98 E CB 0.368 30.108 29.700 0.066 0.000 0.772 98 E HN 0.382 nan 8.360 nan 0.000 0.491 99 V N -1.757 118.072 119.914 -0.141 0.000 3.572 99 V HA 0.274 4.394 4.120 -0.000 0.000 0.260 99 V C 0.700 176.594 176.094 -0.333 0.000 1.324 99 V CA -0.332 61.812 62.300 -0.260 0.000 1.068 99 V CB -0.162 31.392 31.823 -0.448 0.000 0.837 99 V HN 0.117 nan 8.190 nan 0.000 0.450 100 I N -2.530 117.832 120.570 -0.346 0.000 3.239 100 I HA 0.755 4.924 4.170 -0.000 0.000 0.314 100 I C -1.505 174.411 176.117 -0.334 0.000 1.126 100 I CA -0.830 60.239 61.300 -0.385 0.000 0.973 100 I CB 2.146 39.823 38.000 -0.538 0.000 1.252 100 I HN -0.190 nan 8.210 nan 0.000 0.463 101 D N 1.791 121.989 120.400 -0.337 0.000 2.163 101 D HA 0.541 5.181 4.640 -0.000 0.000 0.248 101 D C -1.302 174.799 176.300 -0.331 0.000 1.035 101 D CA 0.228 54.096 54.000 -0.220 0.000 0.872 101 D CB 1.874 42.596 40.800 -0.130 0.000 1.183 101 D HN 0.285 nan 8.370 nan 0.000 0.445 102 F N 0.559 120.489 119.950 -0.032 0.000 2.508 102 F HA 0.236 4.763 4.527 -0.000 0.000 0.325 102 F C 1.169 176.976 175.800 0.011 0.000 1.090 102 F CA -0.842 57.154 58.000 -0.006 0.000 0.945 102 F CB 1.430 40.426 39.000 -0.007 0.000 1.156 102 F HN 0.137 nan 8.300 nan 0.000 0.463 103 S N 2.429 118.278 115.700 0.248 0.000 2.596 103 S HA 0.244 4.713 4.470 -0.000 0.000 0.260 103 S C 0.046 174.745 174.600 0.166 0.000 1.336 103 S CA -1.022 57.286 58.200 0.180 0.000 0.993 103 S CB 0.431 63.744 63.200 0.189 0.000 0.923 103 S HN 0.403 nan 8.310 nan 0.000 0.567 104 K N 1.571 122.036 120.400 0.109 0.000 2.494 104 K HA 0.189 4.509 4.320 -0.000 0.000 0.273 104 K C -2.428 174.222 176.600 0.084 0.000 0.970 104 K CA -1.403 54.925 56.287 0.068 0.000 0.963 104 K CB -0.681 31.848 32.500 0.049 0.000 0.913 104 K HN 0.505 nan 8.250 nan 0.000 0.502 105 P HA 0.030 nan 4.420 nan 0.000 0.271 105 P C 0.157 177.471 177.300 0.022 0.000 1.216 105 P CA -0.028 63.031 63.100 -0.068 0.000 0.776 105 P CB 0.113 31.712 31.700 -0.167 0.000 0.881 106 F N 0.330 120.333 119.950 0.088 0.000 2.721 106 F HA 0.533 5.060 4.527 -0.000 0.000 0.301 106 F C 0.394 176.263 175.800 0.115 0.000 1.096 106 F CA -0.288 57.784 58.000 0.120 0.000 1.308 106 F CB 0.219 39.330 39.000 0.186 0.000 1.086 106 F HN 0.096 nan 8.300 nan 0.000 0.587 107 M N 0.654 120.071 119.600 -0.306 0.000 2.365 107 M HA 0.443 4.923 4.480 -0.000 0.000 0.288 107 M C -1.481 174.566 176.300 -0.423 0.000 1.152 107 M CA -0.329 54.813 55.300 -0.264 0.000 0.948 107 M CB 2.151 34.625 32.600 -0.209 0.000 1.729 107 M HN -0.085 nan 8.290 nan 0.000 0.487 108 S N 5.121 120.626 115.700 -0.325 0.000 2.578 108 S HA 0.884 5.353 4.470 -0.000 0.000 0.283 108 S C -0.912 173.456 174.600 -0.386 0.000 1.195 108 S CA -0.808 57.191 58.200 -0.336 0.000 1.050 108 S CB 1.414 64.485 63.200 -0.214 0.000 1.012 108 S HN 0.581 nan 8.310 nan 0.000 0.511 109 L N -0.768 120.212 121.223 -0.405 0.000 2.933 109 L HA 1.022 5.362 4.340 -0.000 0.000 0.271 109 L C -0.471 176.219 176.870 -0.300 0.000 1.071 109 L CA -0.752 53.871 54.840 -0.360 0.000 0.938 109 L CB 0.951 42.719 42.059 -0.486 0.000 1.534 109 L HN 0.793 nan 8.230 nan 0.000 0.396 110 G N -0.184 108.464 108.800 -0.252 0.000 2.692 110 G HA2 0.618 4.578 3.960 -0.000 0.000 0.291 110 G HA3 0.618 4.578 3.960 -0.000 0.000 0.291 110 G C -1.270 173.473 174.900 -0.262 0.000 1.423 110 G CA -0.839 44.102 45.100 -0.266 0.000 0.843 110 G HN 0.647 nan 8.290 nan 0.000 0.486 111 I N 1.618 121.968 120.570 -0.366 0.000 2.648 111 I HA 0.317 4.487 4.170 -0.000 0.000 0.284 111 I C 0.912 176.889 176.117 -0.233 0.000 1.153 111 I CA 0.364 61.457 61.300 -0.345 0.000 1.426 111 I CB 1.060 38.706 38.000 -0.589 0.000 1.381 111 I HN 0.591 nan 8.210 nan 0.000 0.571 112 S N 6.175 121.788 115.700 -0.144 0.000 2.697 112 S HA 0.727 5.197 4.470 -0.000 0.000 0.289 112 S C -0.758 173.806 174.600 -0.060 0.000 1.149 112 S CA -0.971 57.180 58.200 -0.082 0.000 0.850 112 S CB 1.782 64.956 63.200 -0.044 0.000 1.151 112 S HN 0.398 nan 8.310 nan 0.000 0.491 113 I N 1.494 122.045 120.570 -0.032 0.000 2.378 113 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 113 I C -0.296 175.826 176.117 0.009 0.000 0.992 113 I CA -0.496 60.787 61.300 -0.029 0.000 1.154 113 I CB 1.737 39.715 38.000 -0.038 0.000 1.315 113 I HN 0.636 nan 8.210 nan 0.000 0.448 114 M N 8.480 128.103 119.600 0.039 0.000 2.180 114 M HA 0.620 5.100 4.480 -0.000 0.000 0.350 114 M C -1.076 175.274 176.300 0.083 0.000 1.125 114 M CA -0.470 54.886 55.300 0.092 0.000 1.031 114 M CB 1.131 33.839 32.600 0.180 0.000 1.623 114 M HN 0.610 nan 8.290 nan 0.000 0.451 115 I N 0.908 121.518 120.570 0.068 0.000 3.002 115 I HA 0.592 4.762 4.170 -0.000 0.000 0.310 115 I C -0.905 175.254 176.117 0.070 0.000 1.087 115 I CA -1.191 60.144 61.300 0.059 0.000 1.017 115 I CB 1.855 39.874 38.000 0.031 0.000 1.226 115 I HN 0.666 nan 8.210 nan 0.000 0.443 116 K N 2.562 123.005 120.400 0.071 0.000 2.326 116 K HA 0.231 4.551 4.320 -0.000 0.000 0.275 116 K C -0.348 176.279 176.600 0.045 0.000 1.018 116 K CA -0.380 55.944 56.287 0.062 0.000 0.962 116 K CB 0.710 33.249 32.500 0.064 0.000 0.953 116 K HN 0.554 nan 8.250 nan 0.000 0.475 117 K N 1.657 122.081 120.400 0.039 0.000 2.511 117 K HA -0.061 4.259 4.320 -0.000 0.000 0.280 117 K C 0.789 177.404 176.600 0.026 0.000 1.008 117 K CA 1.218 57.523 56.287 0.031 0.000 1.050 117 K CB 0.301 32.818 32.500 0.027 0.000 0.889 117 K HN 0.959 nan 8.250 nan 0.000 0.484 118 G N 2.170 110.983 108.800 0.022 0.000 2.213 118 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.236 118 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.236 118 G C 0.217 175.127 174.900 0.018 0.000 0.991 118 G CA 0.019 45.130 45.100 0.018 0.000 0.629 118 G HN 0.589 nan 8.290 nan 0.000 0.517 119 T N 4.083 118.649 114.554 0.021 0.000 2.867 119 T HA 0.421 4.771 4.350 -0.000 0.000 0.297 119 T C -1.505 173.201 174.700 0.009 0.000 0.989 119 T CA 0.385 62.496 62.100 0.018 0.000 1.159 119 T CB 1.463 70.345 68.868 0.023 0.000 0.928 119 T HN 0.244 nan 8.240 nan 0.000 0.538 120 P HA 0.271 nan 4.420 nan 0.000 0.226 120 P C -0.839 176.456 177.300 -0.008 0.000 1.783 120 P CA -0.023 63.078 63.100 0.000 0.000 0.980 120 P CB -0.243 31.457 31.700 0.001 0.000 1.967 121 I N 1.199 121.762 120.570 -0.011 0.000 2.569 121 I HA 0.214 4.383 4.170 -0.000 0.000 0.290 121 I C 0.853 176.959 176.117 -0.019 0.000 1.088 121 I CA -0.567 60.718 61.300 -0.024 0.000 1.047 121 I CB 2.513 40.489 38.000 -0.039 0.000 1.237 121 I HN 0.042 nan 8.210 nan 0.000 0.421 122 E N 2.859 123.048 120.200 -0.020 0.000 2.539 122 E HA 0.142 4.492 4.350 -0.000 0.000 0.215 122 E C -0.032 176.561 176.600 -0.011 0.000 0.965 122 E CA 0.033 56.427 56.400 -0.011 0.000 1.019 122 E CB 1.045 30.741 29.700 -0.007 0.000 1.059 122 E HN 0.704 nan 8.360 nan 0.000 0.496 123 S N -1.422 114.266 115.700 -0.019 0.000 2.611 123 S HA 0.551 5.021 4.470 -0.000 0.000 0.268 123 S C 0.597 175.187 174.600 -0.018 0.000 1.156 123 S CA -0.381 57.816 58.200 -0.005 0.000 0.817 123 S CB 1.063 64.268 63.200 0.008 0.000 1.122 123 S HN -0.037 nan 8.310 nan 0.000 0.466 124 A N 0.595 123.438 122.820 0.038 0.000 1.933 124 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 124 A C 1.922 179.520 177.584 0.024 0.000 1.175 124 A CA 1.898 53.973 52.037 0.063 0.000 0.628 124 A CB -1.137 18.052 19.000 0.316 0.000 0.814 124 A HN 0.931 nan 8.150 nan 0.000 0.444 125 E N -0.203 120.014 120.200 0.028 0.000 2.051 125 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 125 E C 1.344 177.928 176.600 -0.027 0.000 0.991 125 E CA 1.350 57.748 56.400 -0.002 0.000 0.799 125 E CB -0.133 29.561 29.700 -0.010 0.000 0.748 125 E HN 0.530 nan 8.360 nan 0.000 0.449 126 D N 0.618 120.996 120.400 -0.037 0.000 2.106 126 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 126 D C 2.115 178.365 176.300 -0.083 0.000 0.997 126 D CA 0.925 54.896 54.000 -0.049 0.000 0.834 126 D CB -0.374 40.399 40.800 -0.046 0.000 0.956 126 D HN 0.233 nan 8.370 nan 0.000 0.448 127 L N 0.838 121.967 121.223 -0.157 0.000 2.042 127 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 127 L C 2.496 179.251 176.870 -0.193 0.000 1.076 127 L CA 1.592 56.252 54.840 -0.299 0.000 0.749 127 L CB -0.552 41.085 42.059 -0.704 0.000 0.893 127 L HN 0.113 nan 8.230 nan 0.000 0.432 128 S N -0.989 114.642 115.700 -0.115 0.000 2.481 128 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 128 S C 1.640 176.248 174.600 0.013 0.000 0.996 128 S CA 0.618 58.825 58.200 0.011 0.000 0.942 128 S CB -0.166 63.069 63.200 0.058 0.000 0.768 128 S HN 0.383 nan 8.310 nan 0.000 0.520 129 K N 0.831 121.223 120.400 -0.014 0.000 2.410 129 K HA 0.184 4.504 4.320 -0.000 0.000 0.200 129 K C 0.089 176.679 176.600 -0.017 0.000 1.023 129 K CA -0.079 56.202 56.287 -0.010 0.000 1.149 129 K CB 0.331 32.824 32.500 -0.012 0.000 0.859 129 K HN 0.689 nan 8.250 nan 0.000 0.514 130 Q N -1.908 117.876 119.800 -0.027 0.000 2.615 130 Q HA 0.286 4.625 4.340 -0.000 0.000 0.298 130 Q C 0.180 176.142 176.000 -0.064 0.000 1.023 130 Q CA -0.880 54.903 55.803 -0.033 0.000 0.768 130 Q CB 1.096 29.818 28.738 -0.027 0.000 1.500 130 Q HN -0.034 nan 8.270 nan 0.000 0.441 131 T N -4.325 110.192 114.554 -0.062 0.000 3.041 131 T HA 0.174 4.524 4.350 -0.000 0.000 0.276 131 T C 0.938 175.604 174.700 -0.057 0.000 0.948 131 T CA 0.404 62.445 62.100 -0.097 0.000 0.885 131 T CB 0.178 69.012 68.868 -0.056 0.000 1.175 131 T HN 0.517 nan 8.240 nan 0.000 0.529 132 E N 1.928 122.113 120.200 -0.025 0.000 2.106 132 E HA 0.130 4.480 4.350 -0.000 0.000 0.192 132 E C 0.213 176.821 176.600 0.013 0.000 0.984 132 E CA 0.660 57.059 56.400 -0.002 0.000 0.806 132 E CB -0.290 29.412 29.700 0.003 0.000 0.750 132 E HN 0.675 nan 8.360 nan 0.000 0.458 133 I N 1.326 121.905 120.570 0.014 0.000 2.315 133 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 133 I C 0.111 176.267 176.117 0.066 0.000 1.006 133 I CA -0.819 60.511 61.300 0.050 0.000 1.265 133 I CB 1.467 39.494 38.000 0.045 0.000 1.387 133 I HN 0.048 nan 8.210 nan 0.000 0.475 134 A N 6.901 129.778 122.820 0.095 0.000 2.287 134 A HA 0.731 5.051 4.320 -0.000 0.000 0.273 134 A C -0.921 176.691 177.584 0.046 0.000 1.091 134 A CA -0.018 52.071 52.037 0.087 0.000 0.817 134 A CB 0.478 19.618 19.000 0.233 0.000 1.069 134 A HN 0.727 nan 8.150 nan 0.000 0.492 135 Y N -2.653 117.637 120.300 -0.018 0.000 2.558 135 Y HA 0.709 5.259 4.550 -0.000 0.000 0.333 135 Y C -0.076 175.749 175.900 -0.125 0.000 1.125 135 Y CA -0.486 57.427 58.100 -0.313 0.000 1.039 135 Y CB 0.627 38.943 38.460 -0.240 0.000 1.331 135 Y HN 1.182 nan 8.280 nan 0.000 0.456 136 G N 0.106 108.897 108.800 -0.014 0.000 2.706 136 G HA2 0.667 4.627 3.960 -0.000 0.000 0.307 136 G HA3 0.667 4.627 3.960 -0.000 0.000 0.307 136 G C -1.251 173.797 174.900 0.246 0.000 1.307 136 G CA -0.363 44.750 45.100 0.021 0.000 0.790 136 G HN 1.285 nan 8.290 nan 0.000 0.503 137 T N -2.722 112.071 114.554 0.399 0.000 2.778 137 T HA 0.653 5.003 4.350 -0.000 0.000 0.293 137 T C -0.906 174.183 174.700 0.649 0.000 1.144 137 T CA -0.614 61.757 62.100 0.451 0.000 1.010 137 T CB 1.472 70.583 68.868 0.404 0.000 1.325 137 T HN 1.055 nan 8.240 nan 0.000 0.515 138 L N 1.719 123.234 121.223 0.486 0.000 2.426 138 L HA 0.415 4.755 4.340 -0.000 0.000 0.271 138 L C -0.177 176.888 176.870 0.324 0.000 1.169 138 L CA 0.188 55.281 54.840 0.422 0.000 0.836 138 L CB -0.021 42.231 42.059 0.321 0.000 1.112 138 L HN 0.636 nan 8.230 nan 0.000 0.465 139 D N 2.410 122.970 120.400 0.267 0.000 2.372 139 D HA 0.167 4.807 4.640 -0.000 0.000 0.243 139 D C 0.464 176.849 176.300 0.141 0.000 1.121 139 D CA 0.621 54.706 54.000 0.141 0.000 0.898 139 D CB 1.086 41.957 40.800 0.118 0.000 1.202 139 D HN 0.700 nan 8.370 nan 0.000 0.428 140 S N -0.381 115.372 115.700 0.088 0.000 3.635 140 S HA -0.083 4.387 4.470 -0.000 0.000 0.328 140 S C 0.358 175.057 174.600 0.166 0.000 1.135 140 S CA 0.687 58.955 58.200 0.114 0.000 0.942 140 S CB -1.299 61.979 63.200 0.130 0.000 0.930 140 S HN 0.775 nan 8.310 nan 0.000 0.512 141 G N 0.427 109.302 108.800 0.125 0.000 2.949 141 G HA2 0.646 4.606 3.960 -0.000 0.000 0.285 141 G HA3 0.646 4.606 3.960 -0.000 0.000 0.285 141 G C 0.551 175.484 174.900 0.056 0.000 1.395 141 G CA 0.110 45.263 45.100 0.088 0.000 0.901 141 G HN 0.653 nan 8.290 nan 0.000 0.519 142 S N -1.339 114.365 115.700 0.008 0.000 2.436 142 S HA -0.054 4.416 4.470 -0.000 0.000 0.228 142 S C 1.967 176.581 174.600 0.023 0.000 1.014 142 S CA 1.878 60.084 58.200 0.011 0.000 0.950 142 S CB -0.267 62.916 63.200 -0.028 0.000 0.784 142 S HN 0.441 nan 8.310 nan 0.000 0.504 143 T N 2.270 116.839 114.554 0.024 0.000 2.777 143 T HA 0.007 4.357 4.350 -0.000 0.000 0.266 143 T C 1.735 176.597 174.700 0.271 0.000 1.040 143 T CA 1.458 63.607 62.100 0.082 0.000 1.141 143 T CB -0.260 68.646 68.868 0.063 0.000 0.868 143 T HN 0.510 nan 8.240 nan 0.000 0.444 144 K N 0.810 121.353 120.400 0.238 0.000 2.032 144 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 144 K C 2.349 178.980 176.600 0.052 0.000 1.048 144 K CA 1.650 58.093 56.287 0.260 0.000 0.927 144 K CB -0.070 32.516 32.500 0.143 0.000 0.712 144 K HN 0.176 nan 8.250 nan 0.000 0.441 145 E N 0.160 120.357 120.200 -0.006 0.000 2.110 145 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 145 E C 1.668 178.183 176.600 -0.142 0.000 0.988 145 E CA 1.279 57.613 56.400 -0.110 0.000 0.804 145 E CB -0.377 29.296 29.700 -0.045 0.000 0.745 145 E HN 0.380 nan 8.360 nan 0.000 0.458 146 F N -0.224 119.602 119.950 -0.206 0.000 2.091 146 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 146 F C 1.635 177.205 175.800 -0.383 0.000 1.103 146 F CA 1.732 59.538 58.000 -0.322 0.000 1.228 146 F CB -0.402 38.332 39.000 -0.444 0.000 0.984 146 F HN 0.064 nan 8.300 nan 0.000 0.477 147 F N 0.498 120.387 119.950 -0.103 0.000 2.186 147 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 147 F C 2.697 178.120 175.800 -0.628 0.000 1.090 147 F CA 1.631 59.535 58.000 -0.159 0.000 1.307 147 F CB -0.861 38.314 39.000 0.291 0.000 1.019 147 F HN -0.114 nan 8.300 nan 0.000 0.489 148 R N 0.343 120.242 120.500 -1.001 0.000 2.105 148 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 148 R C 1.836 177.686 176.300 -0.749 0.000 1.135 148 R CA 1.275 56.394 56.100 -1.635 0.000 0.967 148 R CB 0.028 29.591 30.300 -1.229 0.000 0.861 148 R HN 0.050 nan 8.270 nan 0.000 0.442 149 R N 0.014 120.217 120.500 -0.494 0.000 2.290 149 R HA 0.143 4.483 4.340 -0.000 0.000 0.197 149 R C 0.643 176.770 176.300 -0.289 0.000 0.913 149 R CA 0.094 56.005 56.100 -0.316 0.000 1.040 149 R CB -0.028 30.123 30.300 -0.248 0.000 0.992 149 R HN 0.024 nan 8.270 nan 0.000 0.500 150 S N 1.446 116.918 115.700 -0.380 0.000 2.549 150 S HA 0.061 4.531 4.470 -0.000 0.000 0.283 150 S C 0.914 175.444 174.600 -0.116 0.000 1.320 150 S CA -0.042 57.963 58.200 -0.324 0.000 1.058 150 S CB 0.573 63.511 63.200 -0.436 0.000 0.882 150 S HN 0.007 nan 8.310 nan 0.000 0.498 151 K N 3.316 123.666 120.400 -0.085 0.000 2.358 151 K HA 0.220 4.540 4.320 -0.000 0.000 0.200 151 K C -0.201 176.382 176.600 -0.028 0.000 1.030 151 K CA -0.070 56.197 56.287 -0.034 0.000 1.097 151 K CB -0.114 32.365 32.500 -0.036 0.000 0.862 151 K HN 0.511 nan 8.250 nan 0.000 0.534 152 I N 1.461 122.010 120.570 -0.035 0.000 2.618 152 I HA -0.069 4.101 4.170 -0.000 0.000 0.284 152 I C 1.690 177.734 176.117 -0.121 0.000 1.146 152 I CA 0.020 61.255 61.300 -0.109 0.000 1.425 152 I CB 1.108 38.980 38.000 -0.214 0.000 1.383 152 I HN 0.080 nan 8.210 nan 0.000 0.562 153 A N 5.991 128.739 122.820 -0.121 0.000 1.884 153 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 153 A C 2.199 179.750 177.584 -0.054 0.000 1.197 153 A CA 2.337 54.335 52.037 -0.065 0.000 0.637 153 A CB -0.909 18.053 19.000 -0.063 0.000 0.827 153 A HN 0.600 nan 8.150 nan 0.000 0.450 154 V N -0.953 118.853 119.914 -0.180 0.000 2.295 154 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 154 V C 2.377 178.556 176.094 0.141 0.000 1.049 154 V CA 2.123 64.364 62.300 -0.099 0.000 1.024 154 V CB -1.031 30.667 31.823 -0.208 0.000 0.648 154 V HN 0.559 nan 8.190 nan 0.000 0.447 155 F N 0.629 120.707 119.950 0.213 0.000 2.234 155 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 155 F C 2.201 178.228 175.800 0.378 0.000 1.087 155 F CA 1.233 59.454 58.000 0.368 0.000 1.340 155 F CB -1.162 37.943 39.000 0.176 0.000 1.031 155 F HN 0.285 nan 8.300 nan 0.000 0.500 156 D N 0.229 120.847 120.400 0.364 0.000 2.144 156 D HA -0.181 4.459 4.640 -0.000 0.000 0.200 156 D C 2.262 178.764 176.300 0.338 0.000 0.978 156 D CA 1.194 55.385 54.000 0.318 0.000 0.833 156 D CB -0.029 40.876 40.800 0.175 0.000 0.961 156 D HN 0.156 nan 8.370 nan 0.000 0.470 157 K N -0.506 120.054 120.400 0.267 0.000 2.097 157 K HA -0.121 4.198 4.320 -0.000 0.000 0.205 157 K C 2.087 178.876 176.600 0.315 0.000 1.050 157 K CA 1.004 57.432 56.287 0.234 0.000 0.938 157 K CB -0.029 32.568 32.500 0.162 0.000 0.718 157 K HN 0.208 nan 8.250 nan 0.000 0.442 158 M N -0.457 119.390 119.600 0.411 0.000 2.159 158 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 158 M C 2.048 178.622 176.300 0.458 0.000 1.063 158 M CA 1.477 57.075 55.300 0.496 0.000 1.110 158 M CB -0.406 32.478 32.600 0.474 0.000 1.374 158 M HN 0.407 nan 8.290 nan 0.000 0.411 159 W N 1.143 122.624 121.300 0.301 0.000 2.381 159 W HA -0.173 4.487 4.660 -0.000 0.000 0.301 159 W C 1.667 178.283 176.519 0.162 0.000 1.205 159 W CA 1.695 59.184 57.345 0.239 0.000 1.285 159 W CB -0.279 29.346 29.460 0.274 0.000 1.133 159 W HN 0.158 nan 8.180 nan 0.000 0.521 160 T N 0.462 115.091 114.554 0.125 0.000 2.720 160 T HA -0.320 4.030 4.350 -0.000 0.000 0.268 160 T C 1.322 175.960 174.700 -0.103 0.000 1.037 160 T CA 2.066 64.146 62.100 -0.033 0.000 1.144 160 T CB -0.898 68.026 68.868 0.093 0.000 0.864 160 T HN 0.391 nan 8.240 nan 0.000 0.444 161 Y N 1.440 121.681 120.300 -0.098 0.000 2.133 161 Y HA -0.035 4.515 4.550 -0.000 0.000 0.287 161 Y C 2.295 178.016 175.900 -0.298 0.000 1.134 161 Y CA 1.248 59.248 58.100 -0.168 0.000 1.133 161 Y CB -0.453 37.926 38.460 -0.134 0.000 0.987 161 Y HN 0.087 nan 8.280 nan 0.000 0.502 162 M N 0.840 120.025 119.600 -0.692 0.000 2.159 162 M HA -0.183 4.297 4.480 -0.000 0.000 0.263 162 M C 2.293 178.174 176.300 -0.699 0.000 1.063 162 M CA 2.107 56.887 55.300 -0.866 0.000 1.110 162 M CB -0.358 32.002 32.600 -0.400 0.000 1.374 162 M HN 0.376 nan 8.290 nan 0.000 0.411 163 R N -0.851 119.176 120.500 -0.788 0.000 2.193 163 R HA -0.018 4.321 4.340 -0.000 0.000 0.229 163 R C 1.103 177.184 176.300 -0.365 0.000 1.110 163 R CA 1.539 57.220 56.100 -0.698 0.000 0.988 163 R CB -0.405 29.246 30.300 -1.081 0.000 0.871 163 R HN 0.135 nan 8.270 nan 0.000 0.458 164 S N -0.199 115.262 115.700 -0.398 0.000 2.603 164 S HA 0.353 4.823 4.470 -0.000 0.000 0.232 164 S C 0.201 174.628 174.600 -0.289 0.000 1.016 164 S CA -0.168 57.871 58.200 -0.268 0.000 0.976 164 S CB 1.173 64.249 63.200 -0.207 0.000 0.921 164 S HN 0.501 nan 8.310 nan 0.000 0.516 165 A N 2.223 124.765 122.820 -0.463 0.000 2.425 165 A HA 0.505 4.825 4.320 -0.000 0.000 0.249 165 A C 0.110 177.544 177.584 -0.250 0.000 1.084 165 A CA 0.132 51.896 52.037 -0.455 0.000 0.781 165 A CB 0.317 18.819 19.000 -0.832 0.000 1.019 165 A HN 0.188 nan 8.150 nan 0.000 0.490 166 E N 1.813 121.921 120.200 -0.152 0.000 2.272 166 E HA 0.499 4.849 4.350 -0.000 0.000 0.269 166 E C -2.399 174.162 176.600 -0.064 0.000 0.877 166 E CA -1.465 54.879 56.400 -0.094 0.000 0.755 166 E CB 0.989 30.649 29.700 -0.066 0.000 1.192 166 E HN 0.610 nan 8.360 nan 0.000 0.422 167 P HA 0.089 nan 4.420 nan 0.000 0.273 167 P C -0.106 177.143 177.300 -0.086 0.000 1.250 167 P CA -0.525 62.539 63.100 -0.060 0.000 0.793 167 P CB 0.409 32.078 31.700 -0.051 0.000 1.011 168 S N -0.284 115.379 115.700 -0.061 0.000 2.593 168 S HA 0.002 4.472 4.470 -0.000 0.000 0.300 168 S C 1.125 175.648 174.600 -0.127 0.000 1.267 168 S CA -0.200 57.966 58.200 -0.057 0.000 1.065 168 S CB -0.217 63.023 63.200 0.067 0.000 0.807 168 S HN 0.337 nan 8.310 nan 0.000 0.499 169 V N 3.671 123.393 119.914 -0.320 0.000 3.623 169 V HA 0.369 4.489 4.120 -0.000 0.000 0.271 169 V C 0.271 176.228 176.094 -0.228 0.000 1.248 169 V CA 0.016 62.154 62.300 -0.271 0.000 1.156 169 V CB -1.245 30.340 31.823 -0.396 0.000 0.870 169 V HN 0.622 nan 8.190 nan 0.000 0.453 170 F N 1.490 121.504 119.950 0.107 0.000 2.377 170 F HA 0.700 5.227 4.527 -0.000 0.000 0.328 170 F C 0.319 176.191 175.800 0.119 0.000 1.094 170 F CA -0.749 57.347 58.000 0.160 0.000 1.093 170 F CB 1.500 40.580 39.000 0.133 0.000 1.214 170 F HN 0.024 nan 8.300 nan 0.000 0.518 171 V N 0.227 120.351 119.914 0.351 0.000 3.046 171 V HA 0.594 4.714 4.120 -0.000 0.000 0.316 171 V C 0.381 176.592 176.094 0.195 0.000 1.104 171 V CA -1.165 61.246 62.300 0.185 0.000 1.006 171 V CB 2.068 33.935 31.823 0.074 0.000 1.058 171 V HN 0.754 nan 8.190 nan 0.000 0.440 172 R N 0.847 121.422 120.500 0.125 0.000 2.127 172 R HA 0.222 4.562 4.340 -0.000 0.000 0.217 172 R C 0.687 177.070 176.300 0.138 0.000 1.074 172 R CA 1.241 57.413 56.100 0.120 0.000 0.991 172 R CB -0.033 30.313 30.300 0.077 0.000 0.895 172 R HN 0.990 nan 8.270 nan 0.000 0.450 173 T N -4.689 109.942 114.554 0.128 0.000 2.883 173 T HA 0.223 4.573 4.350 -0.000 0.000 0.301 173 T C 0.764 175.558 174.700 0.157 0.000 1.158 173 T CA -0.862 61.327 62.100 0.148 0.000 1.007 173 T CB 2.004 70.930 68.868 0.096 0.000 1.186 173 T HN -0.167 nan 8.240 nan 0.000 0.499 174 T N 1.402 116.088 114.554 0.219 0.000 2.720 174 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 174 T C 2.414 177.180 174.700 0.109 0.000 1.037 174 T CA 1.808 64.057 62.100 0.248 0.000 1.144 174 T CB -0.857 68.189 68.868 0.297 0.000 0.864 174 T HN 0.880 nan 8.240 nan 0.000 0.444 175 A N 1.380 124.256 122.820 0.093 0.000 1.917 175 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 175 A C 2.226 179.802 177.584 -0.013 0.000 1.182 175 A CA 2.102 54.169 52.037 0.051 0.000 0.633 175 A CB -0.690 18.342 19.000 0.055 0.000 0.819 175 A HN 0.643 nan 8.150 nan 0.000 0.448 176 E N -0.634 119.548 120.200 -0.030 0.000 2.077 176 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 176 E C 2.101 178.584 176.600 -0.195 0.000 0.989 176 E CA 1.037 57.389 56.400 -0.080 0.000 0.800 176 E CB -0.442 29.230 29.700 -0.047 0.000 0.746 176 E HN 0.525 nan 8.360 nan 0.000 0.452 177 G N 0.620 109.207 108.800 -0.355 0.000 2.446 177 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 177 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 177 G C 1.658 176.278 174.900 -0.467 0.000 1.168 177 G CA 1.062 45.657 45.100 -0.842 0.000 0.771 177 G HN 0.240 nan 8.290 nan 0.000 0.551 178 V N 1.571 121.345 119.914 -0.234 0.000 2.295 178 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 178 V C 3.341 179.432 176.094 -0.005 0.000 1.049 178 V CA 2.017 64.308 62.300 -0.015 0.000 1.024 178 V CB -0.905 30.957 31.823 0.064 0.000 0.648 178 V HN 0.481 nan 8.190 nan 0.000 0.447 179 A N -0.106 122.692 122.820 -0.037 0.000 1.940 179 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 179 A C 2.395 179.952 177.584 -0.046 0.000 1.176 179 A CA 2.143 54.163 52.037 -0.029 0.000 0.631 179 A CB -0.567 18.411 19.000 -0.036 0.000 0.814 179 A HN 0.499 nan 8.150 nan 0.000 0.446 180 R N -0.490 119.947 120.500 -0.104 0.000 2.075 180 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 180 R C 1.951 178.257 176.300 0.010 0.000 1.126 180 R CA 1.646 57.648 56.100 -0.163 0.000 0.963 180 R CB -0.403 29.621 30.300 -0.461 0.000 0.858 180 R HN 0.301 nan 8.270 nan 0.000 0.435 181 V N 1.045 121.058 119.914 0.166 0.000 2.287 181 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 181 V C 2.383 178.551 176.094 0.123 0.000 1.053 181 V CA 2.102 64.545 62.300 0.239 0.000 1.027 181 V CB -0.529 31.428 31.823 0.224 0.000 0.646 181 V HN 0.388 nan 8.190 nan 0.000 0.447 182 R N -0.020 120.525 120.500 0.076 0.000 2.096 182 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 182 R C 2.160 178.482 176.300 0.037 0.000 1.127 182 R CA 1.293 57.424 56.100 0.051 0.000 0.968 182 R CB -0.214 30.108 30.300 0.036 0.000 0.861 182 R HN 0.496 nan 8.270 nan 0.000 0.440 183 K N -0.525 119.889 120.400 0.023 0.000 2.393 183 K HA 0.130 4.450 4.320 -0.000 0.000 0.193 183 K C 1.059 177.670 176.600 0.018 0.000 1.026 183 K CA 0.234 56.528 56.287 0.010 0.000 1.064 183 K CB 0.708 33.201 32.500 -0.011 0.000 0.833 183 K HN -0.069 nan 8.250 nan 0.000 0.521 184 S N 0.938 116.663 115.700 0.042 0.000 2.605 184 S HA 0.088 4.558 4.470 -0.000 0.000 0.217 184 S C -0.177 174.460 174.600 0.061 0.000 0.958 184 S CA -0.039 58.195 58.200 0.056 0.000 0.919 184 S CB 0.002 63.266 63.200 0.107 0.000 0.780 184 S HN 0.230 nan 8.310 nan 0.000 0.507 185 K N 0.340 120.770 120.400 0.050 0.000 3.069 185 K HA -0.224 4.095 4.320 -0.000 0.000 0.267 185 K C 0.802 177.432 176.600 0.050 0.000 1.082 185 K CA 0.334 56.646 56.287 0.043 0.000 0.782 185 K CB -2.105 30.415 32.500 0.032 0.000 1.230 185 K HN 0.575 nan 8.250 nan 0.000 0.488 186 G N -0.329 108.511 108.800 0.066 0.000 2.175 186 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 186 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 186 G C 0.585 175.531 174.900 0.077 0.000 0.982 186 G CA 0.432 45.572 45.100 0.065 0.000 0.641 186 G HN 0.187 nan 8.290 nan 0.000 0.527 187 K N -0.738 119.720 120.400 0.098 0.000 2.404 187 K HA 0.281 4.601 4.320 -0.000 0.000 0.194 187 K C -0.041 176.671 176.600 0.186 0.000 1.023 187 K CA -0.119 56.233 56.287 0.108 0.000 1.094 187 K CB 0.354 32.907 32.500 0.087 0.000 0.841 187 K HN 0.567 nan 8.250 nan 0.000 0.523 188 Y N 0.351 120.686 120.300 0.058 0.000 2.406 188 Y HA 0.497 5.047 4.550 -0.000 0.000 0.340 188 Y C -1.319 174.651 175.900 0.115 0.000 0.975 188 Y CA -1.303 56.848 58.100 0.084 0.000 1.056 188 Y CB 1.560 40.054 38.460 0.057 0.000 1.210 188 Y HN -0.029 nan 8.280 nan 0.000 0.448 189 A N 5.203 127.804 122.820 -0.365 0.000 2.337 189 A HA 0.607 4.927 4.320 -0.000 0.000 0.329 189 A C -2.360 174.990 177.584 -0.390 0.000 1.146 189 A CA -0.551 51.350 52.037 -0.226 0.000 0.800 189 A CB 0.710 19.645 19.000 -0.108 0.000 1.220 189 A HN 0.703 nan 8.150 nan 0.000 0.472 190 Y N 2.094 122.262 120.300 -0.220 0.000 2.335 190 Y HA 0.601 5.151 4.550 -0.000 0.000 0.338 190 Y C -0.974 174.930 175.900 0.006 0.000 0.977 190 Y CA -1.225 56.823 58.100 -0.085 0.000 1.114 190 Y CB 1.315 39.860 38.460 0.142 0.000 1.182 190 Y HN 0.558 nan 8.280 nan 0.000 0.463 191 L N 8.206 129.216 121.223 -0.355 0.000 2.260 191 L HA 0.556 4.896 4.340 -0.000 0.000 0.289 191 L C -0.569 175.982 176.870 -0.533 0.000 1.057 191 L CA -0.371 54.296 54.840 -0.288 0.000 0.811 191 L CB 0.499 42.532 42.059 -0.043 0.000 1.184 191 L HN 0.687 nan 8.230 nan 0.000 0.429 192 L N -0.025 120.984 121.223 -0.357 0.000 2.630 192 L HA 0.621 4.961 4.340 -0.000 0.000 0.258 192 L C -0.914 175.887 176.870 -0.115 0.000 1.072 192 L CA -1.090 53.582 54.840 -0.280 0.000 0.885 192 L CB 1.896 43.791 42.059 -0.273 0.000 1.502 192 L HN 0.337 nan 8.230 nan 0.000 0.406 193 E N 0.574 120.745 120.200 -0.050 0.000 2.392 193 E HA 0.096 4.446 4.350 -0.000 0.000 0.264 193 E C 0.841 177.464 176.600 0.039 0.000 1.024 193 E CA 0.450 56.835 56.400 -0.026 0.000 0.903 193 E CB 1.316 31.035 29.700 0.030 0.000 0.963 193 E HN 0.746 nan 8.360 nan 0.000 0.432 194 S N 1.403 117.097 115.700 -0.010 0.000 2.399 194 S HA -0.232 4.238 4.470 -0.000 0.000 0.231 194 S C 1.928 176.606 174.600 0.130 0.000 1.022 194 S CA 1.663 59.881 58.200 0.030 0.000 0.983 194 S CB -0.706 62.474 63.200 -0.033 0.000 0.803 194 S HN 0.716 nan 8.310 nan 0.000 0.480 195 T N 0.532 115.179 114.554 0.154 0.000 2.708 195 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 195 T C 1.820 176.871 174.700 0.585 0.000 1.037 195 T CA 1.463 63.764 62.100 0.336 0.000 1.146 195 T CB -0.598 68.496 68.868 0.376 0.000 0.865 195 T HN 0.304 nan 8.240 nan 0.000 0.435 196 M N 1.567 121.436 119.600 0.449 0.000 2.132 196 M HA 0.004 4.484 4.480 -0.000 0.000 0.263 196 M C 2.492 179.004 176.300 0.353 0.000 1.065 196 M CA 1.288 56.828 55.300 0.401 0.000 1.122 196 M CB -0.477 32.319 32.600 0.327 0.000 1.365 196 M HN 0.209 nan 8.290 nan 0.000 0.411 197 N N 0.445 119.310 118.700 0.275 0.000 2.069 197 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 197 N C 1.423 177.074 175.510 0.234 0.000 1.031 197 N CA 1.749 54.930 53.050 0.218 0.000 0.852 197 N CB -0.074 38.499 38.487 0.144 0.000 1.018 197 N HN 0.417 nan 8.380 nan 0.000 0.423 198 E N -1.298 119.077 120.200 0.293 0.000 2.110 198 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 198 E C 1.650 178.474 176.600 0.373 0.000 0.988 198 E CA 0.830 57.432 56.400 0.336 0.000 0.804 198 E CB -0.220 29.707 29.700 0.379 0.000 0.745 198 E HN 0.462 nan 8.360 nan 0.000 0.458 199 Y N 1.318 121.771 120.300 0.255 0.000 2.114 199 Y HA -0.236 4.313 4.550 -0.000 0.000 0.284 199 Y C 1.963 177.852 175.900 -0.019 0.000 1.143 199 Y CA 1.382 59.433 58.100 -0.082 0.000 1.135 199 Y CB -0.104 38.109 38.460 -0.413 0.000 0.980 199 Y HN -0.033 nan 8.280 nan 0.000 0.499 200 I N 0.841 121.425 120.570 0.024 0.000 2.286 200 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 200 I C 2.386 178.469 176.117 -0.057 0.000 1.115 200 I CA 1.751 63.026 61.300 -0.042 0.000 1.392 200 I CB -1.399 36.675 38.000 0.122 0.000 1.065 200 I HN 0.430 nan 8.210 nan 0.000 0.418 201 E N 0.506 120.719 120.200 0.022 0.000 2.209 201 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 201 E C 1.343 177.942 176.600 -0.002 0.000 0.993 201 E CA 0.953 57.374 56.400 0.036 0.000 0.819 201 E CB 0.246 30.000 29.700 0.089 0.000 0.745 201 E HN 0.433 nan 8.360 nan 0.000 0.477 202 Q N 0.192 119.956 119.800 -0.060 0.000 2.220 202 Q HA 0.122 4.461 4.340 -0.000 0.000 0.205 202 Q C -0.391 175.514 176.000 -0.158 0.000 0.865 202 Q CA 0.139 55.902 55.803 -0.066 0.000 0.960 202 Q CB 0.762 29.498 28.738 -0.003 0.000 1.097 202 Q HN 0.043 nan 8.270 nan 0.000 0.493 203 R N 0.817 121.196 120.500 -0.200 0.000 2.589 203 R HA 0.391 4.731 4.340 -0.000 0.000 0.293 203 R C 0.119 176.367 176.300 -0.087 0.000 0.963 203 R CA -0.639 55.346 56.100 -0.192 0.000 0.905 203 R CB 1.427 31.556 30.300 -0.285 0.000 1.144 203 R HN -0.038 nan 8.270 nan 0.000 0.459 204 K N 2.535 122.902 120.400 -0.055 0.000 2.527 204 K HA 0.008 4.327 4.320 -0.000 0.000 0.278 204 K C -1.494 175.096 176.600 -0.016 0.000 0.981 204 K CA -0.796 55.477 56.287 -0.024 0.000 1.009 204 K CB 0.318 32.810 32.500 -0.013 0.000 0.895 204 K HN 0.273 nan 8.250 nan 0.000 0.493 205 P HA 0.139 nan 4.420 nan 0.000 0.256 205 P C -0.738 176.564 177.300 0.003 0.000 1.384 205 P CA -0.154 62.947 63.100 0.002 0.000 0.879 205 P CB -0.263 31.442 31.700 0.008 0.000 1.403 206 c N 0.614 119.213 118.600 -0.002 0.000 4.235 206 c HA -0.117 4.453 4.570 -0.000 0.000 0.301 206 c C 1.029 175.127 174.090 0.015 0.000 1.409 206 c CA 0.842 57.173 56.329 0.003 0.000 2.024 206 c CB -3.035 39.477 42.510 0.003 0.000 1.286 206 c HN 0.515 nan 8.230 nan 0.000 0.746 207 D N -0.505 119.908 120.400 0.021 0.000 2.431 207 D HA 0.183 4.822 4.640 -0.000 0.000 0.213 207 D C 0.522 176.845 176.300 0.039 0.000 1.130 207 D CA 0.762 54.779 54.000 0.028 0.000 0.834 207 D CB 0.068 40.885 40.800 0.027 0.000 0.985 207 D HN 0.706 nan 8.370 nan 0.000 0.504 208 T N -2.904 111.676 114.554 0.043 0.000 2.930 208 T HA 0.717 5.066 4.350 -0.000 0.000 0.290 208 T C -0.380 174.353 174.700 0.056 0.000 1.052 208 T CA -0.964 61.172 62.100 0.059 0.000 1.017 208 T CB 2.493 71.409 68.868 0.079 0.000 1.137 208 T HN 0.067 nan 8.240 nan 0.000 0.511 209 M N 1.369 121.006 119.600 0.062 0.000 2.371 209 M HA 0.451 4.931 4.480 -0.000 0.000 0.287 209 M C -1.341 174.995 176.300 0.060 0.000 1.149 209 M CA -0.745 54.588 55.300 0.056 0.000 0.929 209 M CB 2.333 34.958 32.600 0.042 0.000 1.683 209 M HN 0.876 nan 8.290 nan 0.000 0.470 210 K N 3.889 124.327 120.400 0.062 0.000 2.297 210 K HA 0.546 4.866 4.320 -0.000 0.000 0.286 210 K C -1.245 175.375 176.600 0.034 0.000 1.053 210 K CA -0.527 55.792 56.287 0.053 0.000 0.940 210 K CB 0.651 33.189 32.500 0.064 0.000 1.019 210 K HN 0.513 nan 8.250 nan 0.000 0.475 211 V N 1.195 121.122 119.914 0.021 0.000 2.680 211 V HA 0.885 5.005 4.120 -0.000 0.000 0.309 211 V C 0.274 176.370 176.094 0.004 0.000 1.052 211 V CA 0.001 62.308 62.300 0.011 0.000 0.908 211 V CB 0.670 32.496 31.823 0.005 0.000 1.001 211 V HN 1.098 nan 8.190 nan 0.000 0.431 212 G N 2.317 111.119 108.800 0.004 0.000 2.828 212 G HA2 0.323 4.283 3.960 -0.000 0.000 0.463 212 G HA3 0.323 4.283 3.960 -0.000 0.000 0.463 212 G C 0.185 175.086 174.900 0.001 0.000 1.394 212 G CA -0.104 44.999 45.100 0.004 0.000 0.862 212 G HN 2.035 nan 8.290 nan 0.000 0.540 213 G N -0.544 108.258 108.800 0.003 0.000 2.528 213 G HA2 0.525 4.485 3.960 -0.000 0.000 0.289 213 G HA3 0.525 4.485 3.960 -0.000 0.000 0.289 213 G C 0.117 175.006 174.900 -0.020 0.000 1.192 213 G CA -0.142 44.953 45.100 -0.007 0.000 0.921 213 G HN 0.844 nan 8.290 nan 0.000 0.512 214 N N -0.596 118.077 118.700 -0.045 0.000 2.492 214 N HA 0.061 4.801 4.740 -0.000 0.000 0.260 214 N C 1.119 176.574 175.510 -0.091 0.000 1.215 214 N CA -0.528 52.469 53.050 -0.089 0.000 0.923 214 N CB 1.428 39.846 38.487 -0.115 0.000 1.092 214 N HN 0.155 nan 8.380 nan 0.000 0.448 215 L N 0.790 121.908 121.223 -0.175 0.000 2.313 215 L HA 0.041 4.380 4.340 -0.000 0.000 0.214 215 L C 0.683 177.413 176.870 -0.234 0.000 1.119 215 L CA 1.232 55.956 54.840 -0.192 0.000 0.809 215 L CB -0.661 41.101 42.059 -0.494 0.000 0.933 215 L HN 0.690 nan 8.230 nan 0.000 0.449 216 D N -3.803 116.400 120.400 -0.328 0.000 2.752 216 D HA 0.404 5.044 4.640 -0.000 0.000 0.313 216 D C -0.880 175.294 176.300 -0.211 0.000 1.225 216 D CA -0.717 53.132 54.000 -0.252 0.000 0.976 216 D CB 1.108 41.673 40.800 -0.391 0.000 1.443 216 D HN -0.251 nan 8.370 nan 0.000 0.515 217 S N -0.861 114.736 115.700 -0.171 0.000 2.733 217 S HA 0.639 5.109 4.470 -0.000 0.000 0.294 217 S C -0.588 173.903 174.600 -0.182 0.000 1.149 217 S CA -0.960 57.138 58.200 -0.170 0.000 1.034 217 S CB 1.273 64.400 63.200 -0.122 0.000 1.015 217 S HN 0.653 nan 8.310 nan 0.000 0.486 218 K N 1.028 121.287 120.400 -0.234 0.000 2.308 218 K HA 0.860 5.179 4.320 -0.000 0.000 0.268 218 K C -0.531 175.875 176.600 -0.323 0.000 0.992 218 K CA -1.240 54.898 56.287 -0.249 0.000 0.836 218 K CB 0.920 33.273 32.500 -0.245 0.000 1.507 218 K HN 0.604 nan 8.250 nan 0.000 0.394 219 G N -0.130 108.459 108.800 -0.351 0.000 2.690 219 G HA2 0.558 4.518 3.960 -0.000 0.000 0.293 219 G HA3 0.558 4.518 3.960 -0.000 0.000 0.293 219 G C -1.914 172.729 174.900 -0.429 0.000 1.399 219 G CA -0.573 44.267 45.100 -0.433 0.000 0.890 219 G HN 0.278 nan 8.290 nan 0.000 0.485 220 Y N -0.101 119.890 120.300 -0.515 0.000 2.310 220 Y HA 0.662 5.212 4.550 -0.000 0.000 0.326 220 Y C 0.944 176.478 175.900 -0.611 0.000 1.151 220 Y CA -0.902 56.832 58.100 -0.610 0.000 1.195 220 Y CB 1.914 39.834 38.460 -0.899 0.000 1.210 220 Y HN 0.683 nan 8.280 nan 0.000 0.483 221 G N 2.262 111.071 108.800 0.015 0.000 2.533 221 G HA2 0.632 4.592 3.960 -0.000 0.000 0.304 221 G HA3 0.632 4.592 3.960 -0.000 0.000 0.304 221 G C -1.248 174.015 174.900 0.605 0.000 1.263 221 G CA -0.965 44.329 45.100 0.323 0.000 0.964 221 G HN 0.561 nan 8.290 nan 0.000 0.479 222 I N 1.290 122.174 120.570 0.524 0.000 2.416 222 I HA 0.419 4.589 4.170 -0.000 0.000 0.288 222 I C 0.726 176.930 176.117 0.146 0.000 1.051 222 I CA -0.224 61.256 61.300 0.299 0.000 1.375 222 I CB 1.457 39.561 38.000 0.173 0.000 1.407 222 I HN 0.495 nan 8.210 nan 0.000 0.516 223 A N 5.069 127.875 122.820 -0.024 0.000 2.337 223 A HA 0.826 5.146 4.320 -0.000 0.000 0.329 223 A C -0.130 177.309 177.584 -0.242 0.000 1.146 223 A CA -0.425 51.425 52.037 -0.312 0.000 0.800 223 A CB 1.169 19.810 19.000 -0.597 0.000 1.220 223 A HN 0.722 nan 8.150 nan 0.000 0.472 224 T N -0.121 114.273 114.554 -0.268 0.000 2.906 224 T HA 0.770 5.120 4.350 -0.000 0.000 0.295 224 T C -3.163 171.395 174.700 -0.237 0.000 1.075 224 T CA -2.178 59.797 62.100 -0.209 0.000 1.005 224 T CB 1.509 70.287 68.868 -0.150 0.000 1.136 224 T HN 0.313 nan 8.240 nan 0.000 0.498 225 P HA 0.239 nan 4.420 nan 0.000 0.269 225 P C -0.342 176.854 177.300 -0.173 0.000 1.215 225 P CA -0.547 62.431 63.100 -0.202 0.000 0.780 225 P CB 0.384 31.987 31.700 -0.163 0.000 0.898 226 K N 1.479 121.774 120.400 -0.174 0.000 2.484 226 K HA 0.197 4.517 4.320 -0.000 0.000 0.280 226 K C 1.339 177.880 176.600 -0.099 0.000 1.013 226 K CA 1.320 57.527 56.287 -0.133 0.000 1.029 226 K CB -0.604 31.820 32.500 -0.126 0.000 0.902 226 K HN 0.787 nan 8.250 nan 0.000 0.481 227 G N 1.847 110.601 108.800 -0.078 0.000 2.205 227 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.261 227 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.261 227 G C 0.201 175.066 174.900 -0.060 0.000 0.980 227 G CA 0.480 45.544 45.100 -0.059 0.000 0.632 227 G HN 0.715 nan 8.290 nan 0.000 0.533 228 S N 0.648 116.302 115.700 -0.077 0.000 2.558 228 S HA 0.355 4.825 4.470 -0.000 0.000 0.293 228 S C 1.913 176.477 174.600 -0.060 0.000 1.292 228 S CA 1.086 59.239 58.200 -0.078 0.000 1.063 228 S CB 0.734 63.872 63.200 -0.103 0.000 0.831 228 S HN 1.648 nan 8.310 nan 0.000 0.499 229 S N 4.794 120.462 115.700 -0.053 0.000 2.522 229 S HA 0.051 4.521 4.470 -0.000 0.000 0.227 229 S C 1.618 176.198 174.600 -0.032 0.000 0.986 229 S CA 0.235 58.413 58.200 -0.035 0.000 0.929 229 S CB -0.391 62.793 63.200 -0.027 0.000 0.769 229 S HN 0.737 nan 8.310 nan 0.000 0.529 230 L N 1.149 122.337 121.223 -0.059 0.000 2.217 230 L HA 0.108 4.448 4.340 -0.000 0.000 0.211 230 L C 2.851 179.707 176.870 -0.022 0.000 1.107 230 L CA 0.766 55.573 54.840 -0.056 0.000 0.783 230 L CB -1.086 40.889 42.059 -0.141 0.000 0.919 230 L HN 0.522 nan 8.230 nan 0.000 0.442 231 G N 0.663 109.442 108.800 -0.035 0.000 2.529 231 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.219 231 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.219 231 G C 1.299 176.203 174.900 0.007 0.000 1.177 231 G CA 1.413 46.500 45.100 -0.021 0.000 0.773 231 G HN 0.418 nan 8.290 nan 0.000 0.573 232 N N 1.155 119.860 118.700 0.008 0.000 2.043 232 N HA -0.024 4.716 4.740 -0.000 0.000 0.193 232 N C 2.392 177.921 175.510 0.033 0.000 1.037 232 N CA 2.185 55.246 53.050 0.019 0.000 0.851 232 N CB -0.509 37.987 38.487 0.015 0.000 1.027 232 N HN 0.281 nan 8.380 nan 0.000 0.422 233 A N -0.032 122.814 122.820 0.043 0.000 1.902 233 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 233 A C 2.466 180.093 177.584 0.073 0.000 1.181 233 A CA 1.624 53.700 52.037 0.064 0.000 0.623 233 A CB -0.951 18.103 19.000 0.090 0.000 0.818 233 A HN 0.210 nan 8.150 nan 0.000 0.443 234 V N 0.828 120.789 119.914 0.079 0.000 2.343 234 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 234 V C 2.443 178.573 176.094 0.061 0.000 1.051 234 V CA 2.362 64.711 62.300 0.082 0.000 1.036 234 V CB -1.095 30.772 31.823 0.074 0.000 0.654 234 V HN 0.766 nan 8.190 nan 0.000 0.451 235 N N 0.314 119.047 118.700 0.054 0.000 2.084 235 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 235 N C 1.658 177.191 175.510 0.038 0.000 1.030 235 N CA 1.708 54.790 53.050 0.054 0.000 0.849 235 N CB -0.297 38.218 38.487 0.047 0.000 1.012 235 N HN 0.442 nan 8.380 nan 0.000 0.423 236 L N -0.338 120.903 121.223 0.029 0.000 2.141 236 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 236 L C 2.436 179.298 176.870 -0.013 0.000 1.094 236 L CA 1.040 55.889 54.840 0.014 0.000 0.763 236 L CB -0.608 41.463 42.059 0.019 0.000 0.908 236 L HN 0.234 nan 8.230 nan 0.000 0.437 237 A N -0.089 122.724 122.820 -0.012 0.000 1.902 237 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 237 A C 2.360 179.886 177.584 -0.096 0.000 1.181 237 A CA 1.760 53.748 52.037 -0.081 0.000 0.623 237 A CB -0.822 18.162 19.000 -0.027 0.000 0.818 237 A HN 0.173 nan 8.150 nan 0.000 0.443 238 V N 0.130 120.035 119.914 -0.015 0.000 2.332 238 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 238 V C 2.559 178.662 176.094 0.016 0.000 1.055 238 V CA 2.026 64.341 62.300 0.025 0.000 1.038 238 V CB -0.744 31.143 31.823 0.107 0.000 0.651 238 V HN 0.569 nan 8.190 nan 0.000 0.450 239 L N -0.314 120.914 121.223 0.007 0.000 2.093 239 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 239 L C 2.544 179.399 176.870 -0.026 0.000 1.085 239 L CA 1.750 56.593 54.840 0.003 0.000 0.755 239 L CB -0.525 41.538 42.059 0.006 0.000 0.904 239 L HN 0.318 nan 8.230 nan 0.000 0.435 240 K N 0.842 121.201 120.400 -0.069 0.000 2.026 240 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 240 K C 2.039 178.565 176.600 -0.123 0.000 1.048 240 K CA 1.353 57.574 56.287 -0.109 0.000 0.929 240 K CB -0.170 32.215 32.500 -0.192 0.000 0.713 240 K HN 0.152 nan 8.250 nan 0.000 0.439 241 L N 0.486 121.617 121.223 -0.154 0.000 2.083 241 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 241 L C 2.634 179.491 176.870 -0.022 0.000 1.083 241 L CA 1.416 56.193 54.840 -0.105 0.000 0.752 241 L CB -0.681 41.318 42.059 -0.101 0.000 0.899 241 L HN 0.352 nan 8.230 nan 0.000 0.433 242 S N 0.145 115.848 115.700 0.004 0.000 2.353 242 S HA -0.237 4.233 4.470 -0.000 0.000 0.222 242 S C 1.826 176.437 174.600 0.018 0.000 1.035 242 S CA 1.760 59.980 58.200 0.033 0.000 1.025 242 S CB -0.120 63.104 63.200 0.041 0.000 0.902 242 S HN 0.474 nan 8.310 nan 0.000 0.440 243 E N 0.197 120.399 120.200 0.003 0.000 2.208 243 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 243 E C 2.230 178.834 176.600 0.006 0.000 0.988 243 E CA 0.720 57.123 56.400 0.004 0.000 0.828 243 E CB -0.087 29.613 29.700 -0.000 0.000 0.763 243 E HN 0.658 nan 8.360 nan 0.000 0.478 244 Q N -0.531 119.269 119.800 0.001 0.000 2.472 244 Q HA 0.009 4.349 4.340 -0.000 0.000 0.208 244 Q C 1.071 177.083 176.000 0.020 0.000 0.958 244 Q CA 0.535 56.344 55.803 0.011 0.000 0.932 244 Q CB 0.516 29.259 28.738 0.009 0.000 1.007 244 Q HN 0.414 nan 8.270 nan 0.000 0.508 245 G N 1.054 109.868 108.800 0.024 0.000 2.159 245 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.256 245 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.256 245 G C 0.560 175.487 174.900 0.045 0.000 0.977 245 G CA 0.459 45.580 45.100 0.035 0.000 0.652 245 G HN 0.399 nan 8.290 nan 0.000 0.531 246 L N 0.282 121.527 121.223 0.036 0.000 2.093 246 L HA 0.208 4.548 4.340 -0.000 0.000 0.208 246 L C 2.745 179.647 176.870 0.053 0.000 1.085 246 L CA 2.329 57.190 54.840 0.035 0.000 0.755 246 L CB -0.243 41.824 42.059 0.014 0.000 0.904 246 L HN 0.386 nan 8.230 nan 0.000 0.435 247 L N -0.628 120.640 121.223 0.076 0.000 2.083 247 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 247 L C 2.197 179.185 176.870 0.197 0.000 1.083 247 L CA 1.166 56.099 54.840 0.155 0.000 0.752 247 L CB -0.929 41.254 42.059 0.206 0.000 0.899 247 L HN 0.297 nan 8.230 nan 0.000 0.433 248 D N 0.153 120.633 120.400 0.133 0.000 2.144 248 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 248 D C 2.109 178.493 176.300 0.141 0.000 0.984 248 D CA 1.088 55.162 54.000 0.124 0.000 0.834 248 D CB -0.015 40.834 40.800 0.082 0.000 0.955 248 D HN 0.256 nan 8.370 nan 0.000 0.465 249 K N 0.313 120.782 120.400 0.115 0.000 2.026 249 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 249 K C 2.046 178.734 176.600 0.147 0.000 1.048 249 K CA 0.680 57.030 56.287 0.105 0.000 0.929 249 K CB -0.079 32.462 32.500 0.067 0.000 0.713 249 K HN -0.048 nan 8.250 nan 0.000 0.439 250 L N 1.636 122.964 121.223 0.176 0.000 2.079 250 L HA -0.163 4.176 4.340 -0.000 0.000 0.210 250 L C 2.394 179.608 176.870 0.574 0.000 1.081 250 L CA 1.691 56.702 54.840 0.284 0.000 0.752 250 L CB -0.685 41.359 42.059 -0.024 0.000 0.896 250 L HN 0.153 nan 8.230 nan 0.000 0.433 251 K N -0.325 120.376 120.400 0.501 0.000 2.026 251 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 251 K C 1.969 178.771 176.600 0.335 0.000 1.048 251 K CA 1.278 57.778 56.287 0.354 0.000 0.929 251 K CB -0.172 32.352 32.500 0.039 0.000 0.713 251 K HN 0.204 nan 8.250 nan 0.000 0.439 252 N N 0.855 119.723 118.700 0.280 0.000 2.104 252 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 252 N C 1.509 177.140 175.510 0.201 0.000 1.024 252 N CA 1.318 54.540 53.050 0.286 0.000 0.853 252 N CB -0.205 38.411 38.487 0.215 0.000 1.008 252 N HN 0.323 nan 8.380 nan 0.000 0.424 253 K N -0.479 119.994 120.400 0.122 0.000 2.057 253 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 253 K C 1.421 177.886 176.600 -0.225 0.000 1.049 253 K CA 1.261 57.471 56.287 -0.129 0.000 0.931 253 K CB -0.136 32.192 32.500 -0.287 0.000 0.714 253 K HN 0.214 nan 8.250 nan 0.000 0.440 254 W N -1.156 120.292 121.300 0.247 0.000 2.996 254 W HA 0.136 4.796 4.660 -0.000 0.000 0.270 254 W C 1.777 178.303 176.519 0.012 0.000 1.280 254 W CA -0.791 56.628 57.345 0.123 0.000 1.549 254 W CB 0.193 29.714 29.460 0.101 0.000 1.079 254 W HN 0.152 nan 8.180 nan 0.000 0.629 255 W N -1.842 119.460 121.300 0.004 0.000 2.924 255 W HA -0.034 4.626 4.660 -0.000 0.000 0.273 255 W C 1.609 177.957 176.519 -0.286 0.000 1.046 255 W CA 0.736 57.916 57.345 -0.275 0.000 1.788 255 W CB -0.931 27.971 29.460 -0.930 0.000 1.127 255 W HN -0.178 nan 8.180 nan 0.000 0.571 256 Y N 0.743 121.253 120.300 0.351 0.000 2.436 256 Y HA -0.030 4.520 4.550 -0.000 0.000 0.288 256 Y C 1.963 177.925 175.900 0.103 0.000 1.112 256 Y CA 0.486 58.701 58.100 0.191 0.000 1.220 256 Y CB -1.091 37.465 38.460 0.161 0.000 1.073 256 Y HN -0.141 nan 8.280 nan 0.000 0.552 257 D N 0.234 120.743 120.400 0.183 0.000 2.312 257 D HA -0.080 4.560 4.640 -0.000 0.000 0.211 257 D C 1.272 177.588 176.300 0.026 0.000 0.964 257 D CA 1.000 55.043 54.000 0.071 0.000 0.877 257 D CB -0.056 40.744 40.800 -0.000 0.000 0.924 257 D HN 0.302 nan 8.370 nan 0.000 0.515 258 K N 0.355 120.779 120.400 0.040 0.000 2.372 258 K HA 0.176 4.496 4.320 -0.000 0.000 0.200 258 K C 0.809 177.417 176.600 0.014 0.000 1.022 258 K CA -0.267 56.034 56.287 0.023 0.000 1.125 258 K CB 0.921 33.462 32.500 0.068 0.000 0.855 258 K HN -0.042 nan 8.250 nan 0.000 0.524 259 G N 1.037 109.866 108.800 0.049 0.000 2.340 259 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.245 259 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.245 259 G C 0.063 174.969 174.900 0.010 0.000 1.294 259 G CA -0.100 45.022 45.100 0.037 0.000 0.896 259 G HN 0.285 nan 8.290 nan 0.000 0.522 260 E N 0.603 120.791 120.200 -0.020 0.000 2.511 260 E HA 0.090 4.440 4.350 -0.000 0.000 0.209 260 E C 0.497 177.093 176.600 -0.006 0.000 0.986 260 E CA -0.247 56.143 56.400 -0.016 0.000 0.974 260 E CB 0.581 30.260 29.700 -0.035 0.000 1.030 260 E HN 0.468 nan 8.360 nan 0.000 0.490 261 c N 0.000 118.600 118.600 -0.001 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.332 56.329 0.006 0.000 1.963 261 c CB 0.000 42.513 42.510 0.005 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568