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 2a4o_1_A DATA FIRST_RESID 1 DATA SEQUENCE STLEIAGLVR KNLVQFGVGE KNGSVRWVMN ALGVKDDWLL VPSHAYKFEK DATA SEQUENCE DYEMMEFYFN RGGTYYSISA GNVVIQSLDV GFQDVVLMKV PTIPKFRDIT DATA SEQUENCE QHFIKKGDVP RALNRLATLV TTVNGTPMLI SEGPLKMEEK ATYVHKKNDG DATA SEQUENCE TTVDLTVDQA WRGKGEGLPG MCGGALVSSN QSIQNAILGI HVAGGNSILV DATA SEQUENCE AKLVTQEMFQ NI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.561 174.600 -0.065 0.000 1.055 1 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 1 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 2 T N 1.243 115.757 114.554 -0.067 0.000 2.699 2 T HA -0.118 4.219 4.350 -0.022 0.000 0.268 2 T C 1.705 176.355 174.700 -0.084 0.000 1.036 2 T CA 2.062 64.113 62.100 -0.082 0.000 1.147 2 T CB -0.547 68.275 68.868 -0.077 0.000 0.862 2 T HN 0.569 nan 8.240 nan 0.000 0.446 3 L N 1.196 122.378 121.223 -0.068 0.000 2.093 3 L HA 0.009 4.336 4.340 -0.022 0.000 0.208 3 L C 2.283 179.111 176.870 -0.070 0.000 1.085 3 L CA 1.721 56.523 54.840 -0.063 0.000 0.755 3 L CB -0.601 41.428 42.059 -0.049 0.000 0.904 3 L HN 0.095 nan 8.230 nan 0.000 0.435 4 E N -0.302 119.854 120.200 -0.073 0.000 2.072 4 E HA -0.129 4.207 4.350 -0.022 0.000 0.190 4 E C 2.316 178.839 176.600 -0.128 0.000 0.982 4 E CA 0.938 57.288 56.400 -0.083 0.000 0.803 4 E CB -0.184 29.475 29.700 -0.068 0.000 0.755 4 E HN 0.407 nan 8.360 nan 0.000 0.453 5 I N 1.501 121.977 120.570 -0.157 0.000 2.163 5 I HA -0.250 3.907 4.170 -0.022 0.000 0.243 5 I C 2.463 178.474 176.117 -0.176 0.000 1.085 5 I CA 1.171 62.336 61.300 -0.224 0.000 1.347 5 I CB -1.408 36.465 38.000 -0.212 0.000 1.044 5 I HN -0.044 nan 8.210 nan 0.000 0.408 6 A N 0.964 123.706 122.820 -0.130 0.000 1.917 6 A HA -0.162 4.145 4.320 -0.022 0.000 0.219 6 A C 2.517 180.050 177.584 -0.084 0.000 1.182 6 A CA 2.058 54.033 52.037 -0.104 0.000 0.633 6 A CB -1.365 17.584 19.000 -0.086 0.000 0.819 6 A HN 0.451 nan 8.150 nan 0.000 0.448 7 G N -0.311 108.442 108.800 -0.079 0.000 2.422 7 G HA2 -0.141 3.805 3.960 -0.022 0.000 0.218 7 G HA3 -0.141 3.805 3.960 -0.022 0.000 0.218 7 G C 1.542 176.410 174.900 -0.055 0.000 1.146 7 G CA 1.014 46.079 45.100 -0.057 0.000 0.769 7 G HN 0.452 nan 8.290 nan 0.000 0.547 8 L N 0.208 121.378 121.223 -0.087 0.000 2.056 8 L HA -0.077 4.250 4.340 -0.022 0.000 0.207 8 L C 2.982 179.823 176.870 -0.049 0.000 1.078 8 L CA 0.433 55.228 54.840 -0.076 0.000 0.749 8 L CB -0.602 41.364 42.059 -0.155 0.000 0.901 8 L HN 0.079 nan 8.230 nan 0.000 0.433 9 V N 0.021 119.889 119.914 -0.077 0.000 2.295 9 V HA -0.315 3.792 4.120 -0.022 0.000 0.246 9 V C 2.700 178.783 176.094 -0.019 0.000 1.049 9 V CA 2.034 64.302 62.300 -0.053 0.000 1.024 9 V CB -0.675 31.098 31.823 -0.085 0.000 0.648 9 V HN 0.455 nan 8.190 nan 0.000 0.447 10 R N 0.397 120.882 120.500 -0.024 0.000 2.103 10 R HA -0.225 4.101 4.340 -0.022 0.000 0.242 10 R C 2.299 178.613 176.300 0.024 0.000 1.142 10 R CA 1.938 58.035 56.100 -0.005 0.000 0.960 10 R CB -0.232 30.059 30.300 -0.016 0.000 0.858 10 R HN 0.457 nan 8.270 nan 0.000 0.439 11 K N -0.549 119.869 120.400 0.030 0.000 2.365 11 K HA -0.044 4.263 4.320 -0.022 0.000 0.199 11 K C 0.978 177.657 176.600 0.131 0.000 1.045 11 K CA 0.987 57.312 56.287 0.063 0.000 0.962 11 K CB 0.092 32.623 32.500 0.052 0.000 0.759 11 K HN 0.219 nan 8.250 nan 0.000 0.469 12 N N 0.131 118.900 118.700 0.114 0.000 2.236 12 N HA 0.108 4.835 4.740 -0.022 0.000 0.196 12 N C -0.301 175.249 175.510 0.066 0.000 1.114 12 N CA 0.093 53.226 53.050 0.138 0.000 0.859 12 N CB 0.419 38.906 38.487 0.000 0.000 0.982 12 N HN 0.000 nan 8.380 nan 0.000 0.493 13 L N 1.392 122.662 121.223 0.079 0.000 2.360 13 L HA 0.288 4.614 4.340 -0.022 0.000 0.276 13 L C 0.155 177.115 176.870 0.150 0.000 1.121 13 L CA -0.601 54.289 54.840 0.084 0.000 0.845 13 L CB 0.679 42.772 42.059 0.056 0.000 1.143 13 L HN -0.102 nan 8.230 nan 0.000 0.452 14 V N 0.510 120.546 119.914 0.204 0.000 2.960 14 V HA 0.527 4.634 4.120 -0.022 0.000 0.315 14 V C -0.557 175.690 176.094 0.255 0.000 1.087 14 V CA -1.062 61.395 62.300 0.260 0.000 0.982 14 V CB 1.987 34.066 31.823 0.426 0.000 1.039 14 V HN 0.577 nan 8.190 nan 0.000 0.437 15 Q N 1.982 121.908 119.800 0.210 0.000 2.286 15 Q HA 0.461 4.788 4.340 -0.022 0.000 0.257 15 Q C -1.042 175.236 176.000 0.464 0.000 0.941 15 Q CA -0.101 55.844 55.803 0.236 0.000 0.912 15 Q CB 1.427 30.142 28.738 -0.039 0.000 1.192 15 Q HN 0.829 nan 8.270 nan 0.000 0.410 16 F N 1.270 121.390 119.950 0.284 0.000 2.415 16 F HA 0.661 5.173 4.527 -0.024 0.000 0.348 16 F C 0.158 176.051 175.800 0.154 0.000 1.119 16 F CA -0.419 57.637 58.000 0.094 0.000 1.069 16 F CB 1.199 40.173 39.000 -0.043 0.000 1.124 16 F HN 0.459 nan 8.300 nan 0.000 0.472 17 G N 4.184 112.526 108.800 -0.763 0.000 2.574 17 G HA2 0.650 4.597 3.960 -0.022 0.000 0.299 17 G HA3 0.650 4.597 3.960 -0.022 0.000 0.299 17 G C -2.218 172.160 174.900 -0.871 0.000 1.298 17 G CA -0.876 43.698 45.100 -0.878 0.000 0.952 17 G HN 0.608 nan 8.290 nan 0.000 0.477 18 V N -0.282 119.330 119.914 -0.505 0.000 2.709 18 V HA 0.928 5.034 4.120 -0.022 0.000 0.308 18 V C 0.412 176.465 176.094 -0.067 0.000 1.062 18 V CA -0.161 62.058 62.300 -0.134 0.000 0.901 18 V CB 1.729 33.567 31.823 0.024 0.000 1.003 18 V HN 1.267 nan 8.190 nan 0.000 0.425 19 G N 2.057 110.934 108.800 0.127 0.000 2.690 19 G HA2 0.625 4.572 3.960 -0.022 0.000 0.293 19 G HA3 0.625 4.572 3.960 -0.022 0.000 0.293 19 G C -1.208 173.755 174.900 0.104 0.000 1.399 19 G CA -0.625 44.516 45.100 0.069 0.000 0.890 19 G HN 0.608 nan 8.290 nan 0.000 0.485 20 E N 0.614 120.843 120.200 0.050 0.000 2.398 20 E HA 0.135 4.472 4.350 -0.022 0.000 0.263 20 E C 0.197 176.824 176.600 0.044 0.000 1.046 20 E CA -0.183 56.239 56.400 0.038 0.000 0.908 20 E CB 0.886 30.598 29.700 0.020 0.000 0.963 20 E HN 0.575 nan 8.360 nan 0.000 0.431 21 K N 2.972 123.386 120.400 0.022 0.000 2.511 21 K HA -0.079 4.228 4.320 -0.022 0.000 0.280 21 K C -0.127 176.485 176.600 0.020 0.000 1.008 21 K CA -0.096 56.203 56.287 0.020 0.000 1.050 21 K CB 0.140 32.635 32.500 -0.008 0.000 0.889 21 K HN 0.498 nan 8.250 nan 0.000 0.484 22 N N -0.300 118.418 118.700 0.030 0.000 2.800 22 N HA -0.154 4.573 4.740 -0.022 0.000 0.250 22 N C 0.027 175.538 175.510 0.001 0.000 1.078 22 N CA 1.404 54.463 53.050 0.014 0.000 0.804 22 N CB -1.508 36.982 38.487 0.004 0.000 1.135 22 N HN 0.890 nan 8.380 nan 0.000 0.565 23 G N -0.916 107.885 108.800 0.001 0.000 2.644 23 G HA2 0.594 4.540 3.960 -0.022 0.000 0.307 23 G HA3 0.594 4.540 3.960 -0.022 0.000 0.307 23 G C -0.479 174.375 174.900 -0.077 0.000 1.250 23 G CA -0.222 44.862 45.100 -0.027 0.000 0.996 23 G HN 0.049 nan 8.290 nan 0.000 0.489 24 S N -1.112 114.530 115.700 -0.096 0.000 2.562 24 S HA 0.287 4.744 4.470 -0.022 0.000 0.281 24 S C 0.493 174.936 174.600 -0.262 0.000 1.333 24 S CA -0.416 57.690 58.200 -0.158 0.000 1.052 24 S CB 0.951 64.087 63.200 -0.106 0.000 0.884 24 S HN 0.431 nan 8.310 nan 0.000 0.506 25 V N 4.906 124.550 119.914 -0.451 0.000 2.530 25 V HA 0.305 4.412 4.120 -0.022 0.000 0.282 25 V C 0.648 176.367 176.094 -0.625 0.000 1.048 25 V CA -0.299 61.542 62.300 -0.765 0.000 0.997 25 V CB 0.729 31.733 31.823 -1.365 0.000 0.987 25 V HN 0.688 nan 8.190 nan 0.000 0.477 26 R N 3.964 124.152 120.500 -0.520 0.000 2.207 26 R HA 0.255 4.582 4.340 -0.022 0.000 0.334 26 R C -1.286 174.743 176.300 -0.450 0.000 1.013 26 R CA -0.552 55.351 56.100 -0.329 0.000 0.858 26 R CB 0.563 30.785 30.300 -0.130 0.000 1.094 26 R HN 0.718 nan 8.270 nan 0.000 0.457 27 W N 4.369 125.647 121.300 -0.037 0.000 2.304 27 W HA 0.144 4.792 4.660 -0.019 0.000 0.313 27 W C 0.783 177.327 176.519 0.041 0.000 1.323 27 W CA -0.662 56.676 57.345 -0.011 0.000 1.223 27 W CB 1.020 30.488 29.460 0.014 0.000 1.237 27 W HN 0.341 nan 8.180 nan 0.000 0.535 28 V N 3.646 123.722 119.914 0.272 0.000 2.743 28 V HA 0.239 4.346 4.120 -0.022 0.000 0.237 28 V C 0.509 176.759 176.094 0.259 0.000 1.113 28 V CA 0.978 63.424 62.300 0.243 0.000 1.141 28 V CB -0.176 31.798 31.823 0.253 0.000 0.873 28 V HN 0.673 nan 8.190 nan 0.000 0.486 29 M N -2.192 117.586 119.600 0.296 0.000 3.782 29 M HA 0.458 4.925 4.480 -0.022 0.000 0.341 29 M C -1.893 174.553 176.300 0.243 0.000 1.544 29 M CA -0.769 54.666 55.300 0.225 0.000 0.892 29 M CB 1.475 34.167 32.600 0.154 0.000 2.101 29 M HN -0.114 nan 8.290 nan 0.000 0.498 30 N N 0.512 119.315 118.700 0.171 0.000 2.492 30 N HA 0.761 5.488 4.740 -0.022 0.000 0.289 30 N C -1.286 174.311 175.510 0.145 0.000 1.133 30 N CA -0.211 52.937 53.050 0.164 0.000 0.961 30 N CB 1.968 40.521 38.487 0.111 0.000 1.186 30 N HN 0.696 nan 8.380 nan 0.000 0.493 31 A N 0.790 123.720 122.820 0.183 0.000 2.423 31 A HA 0.635 4.942 4.320 -0.022 0.000 0.304 31 A C -1.305 176.334 177.584 0.091 0.000 1.104 31 A CA -0.574 51.541 52.037 0.130 0.000 0.757 31 A CB 1.315 20.448 19.000 0.221 0.000 1.313 31 A HN 0.512 nan 8.150 nan 0.000 0.423 32 L N 1.657 122.892 121.223 0.019 0.000 2.316 32 L HA 0.662 4.988 4.340 -0.022 0.000 0.280 32 L C 0.575 177.276 176.870 -0.281 0.000 1.006 32 L CA 0.059 54.859 54.840 -0.067 0.000 0.836 32 L CB 1.143 43.224 42.059 0.037 0.000 1.221 32 L HN 0.874 nan 8.230 nan 0.000 0.418 33 G N 3.274 111.612 108.800 -0.771 0.000 2.398 33 G HA2 0.400 4.347 3.960 -0.022 0.000 0.246 33 G HA3 0.400 4.347 3.960 -0.022 0.000 0.246 33 G C 0.668 175.174 174.900 -0.657 0.000 1.289 33 G CA 0.135 44.296 45.100 -1.564 0.000 0.869 33 G HN 0.957 nan 8.290 nan 0.000 0.543 34 V N -0.681 119.018 119.914 -0.359 0.000 3.219 34 V HA 0.522 4.629 4.120 -0.022 0.000 0.240 34 V C 0.463 176.460 176.094 -0.161 0.000 1.222 34 V CA 1.146 63.316 62.300 -0.218 0.000 1.181 34 V CB -0.460 31.154 31.823 -0.349 0.000 0.941 34 V HN 0.915 nan 8.190 nan 0.000 0.471 35 K N -0.735 119.653 120.400 -0.021 0.000 2.610 35 K HA 0.386 4.693 4.320 -0.022 0.000 0.267 35 K C -0.908 175.824 176.600 0.221 0.000 0.943 35 K CA -0.166 56.157 56.287 0.059 0.000 0.862 35 K CB 1.554 34.008 32.500 -0.076 0.000 1.376 35 K HN 0.015 nan 8.250 nan 0.000 0.412 36 D N 1.333 121.848 120.400 0.191 0.000 3.608 36 D HA -0.242 4.385 4.640 -0.022 0.000 0.152 36 D C 0.102 176.518 176.300 0.193 0.000 0.971 36 D CA 2.343 56.448 54.000 0.174 0.000 1.072 36 D CB -0.764 40.165 40.800 0.216 0.000 0.507 36 D HN 0.959 nan 8.370 nan 0.000 0.520 37 D N -0.327 120.128 120.400 0.092 0.000 2.525 37 D HA 0.201 4.827 4.640 -0.022 0.000 0.229 37 D C -0.373 175.859 176.300 -0.114 0.000 1.202 37 D CA -0.338 53.640 54.000 -0.037 0.000 0.828 37 D CB -0.911 39.767 40.800 -0.204 0.000 1.008 37 D HN 0.307 nan 8.370 nan 0.000 0.493 38 W N 0.418 121.764 121.300 0.077 0.000 2.390 38 W HA 0.556 5.204 4.660 -0.019 0.000 0.312 38 W C -0.403 176.084 176.519 -0.053 0.000 1.123 38 W CA -0.778 56.576 57.345 0.014 0.000 1.202 38 W CB 1.140 30.596 29.460 -0.007 0.000 1.251 38 W HN -0.223 nan 8.180 nan 0.000 0.511 39 L N 3.241 124.574 121.223 0.183 0.000 2.323 39 L HA 0.555 4.882 4.340 -0.022 0.000 0.265 39 L C -0.438 176.503 176.870 0.118 0.000 1.012 39 L CA -0.936 53.923 54.840 0.032 0.000 0.820 39 L CB 1.134 43.202 42.059 0.015 0.000 1.334 39 L HN 0.198 nan 8.230 nan 0.000 0.427 40 L N 2.075 123.340 121.223 0.070 0.000 2.289 40 L HA 0.752 5.079 4.340 -0.022 0.000 0.285 40 L C -0.610 176.278 176.870 0.030 0.000 1.049 40 L CA -0.597 54.291 54.840 0.080 0.000 0.804 40 L CB 1.707 43.835 42.059 0.115 0.000 1.195 40 L HN 0.354 nan 8.230 nan 0.000 0.428 41 V N 5.139 125.045 119.914 -0.014 0.000 2.851 41 V HA 0.465 4.571 4.120 -0.022 0.000 0.307 41 V C -2.500 173.499 176.094 -0.158 0.000 1.129 41 V CA -1.884 60.346 62.300 -0.117 0.000 0.932 41 V CB 3.194 34.863 31.823 -0.257 0.000 1.024 41 V HN 0.471 nan 8.190 nan 0.000 0.426 42 P HA 0.144 nan 4.420 nan 0.000 0.265 42 P C 0.727 177.777 177.300 -0.415 0.000 1.222 42 P CA 0.329 63.254 63.100 -0.293 0.000 0.767 42 P CB 0.778 32.224 31.700 -0.424 0.000 0.801 43 S N 2.630 118.124 115.700 -0.343 0.000 2.474 43 S HA -0.213 4.244 4.470 -0.022 0.000 0.235 43 S C 1.623 175.775 174.600 -0.745 0.000 0.997 43 S CA 0.667 58.470 58.200 -0.663 0.000 0.949 43 S CB -1.236 61.714 63.200 -0.417 0.000 0.766 43 S HN 0.635 nan 8.310 nan 0.000 0.517 44 H N 0.639 119.559 119.070 -0.251 0.000 2.543 44 H HA 0.204 4.746 4.556 -0.022 0.000 0.286 44 H C 1.873 177.023 175.328 -0.296 0.000 1.037 44 H CA 0.782 56.743 56.048 -0.145 0.000 1.250 44 H CB -0.448 29.278 29.762 -0.060 0.000 1.373 44 H HN 0.533 nan 8.280 nan 0.000 0.580 45 A N 1.108 123.636 122.820 -0.487 0.000 2.019 45 A HA -0.162 4.145 4.320 -0.022 0.000 0.219 45 A C 1.639 179.277 177.584 0.090 0.000 1.164 45 A CA 1.554 53.499 52.037 -0.153 0.000 0.644 45 A CB -0.654 18.256 19.000 -0.149 0.000 0.805 45 A HN 0.793 nan 8.150 nan 0.000 0.449 46 Y N -2.604 117.691 120.300 -0.008 0.000 2.450 46 Y HA 0.251 4.789 4.550 -0.020 0.000 0.279 46 Y C 1.430 177.303 175.900 -0.045 0.000 1.106 46 Y CA 0.060 58.194 58.100 0.057 0.000 1.143 46 Y CB -0.146 38.357 38.460 0.072 0.000 1.328 46 Y HN 0.172 nan 8.280 nan 0.000 0.553 47 K N 0.285 120.281 120.400 -0.675 0.000 2.432 47 K HA 0.070 4.377 4.320 -0.022 0.000 0.196 47 K C 0.136 176.476 176.600 -0.434 0.000 1.038 47 K CA 1.114 57.041 56.287 -0.600 0.000 0.986 47 K CB -0.461 31.509 32.500 -0.883 0.000 0.782 47 K HN 0.291 nan 8.250 nan 0.000 0.485 48 F N 1.821 121.815 119.950 0.074 0.000 2.727 48 F HA 0.264 4.779 4.527 -0.019 0.000 0.302 48 F C 0.318 176.212 175.800 0.156 0.000 1.097 48 F CA -0.364 57.707 58.000 0.118 0.000 1.330 48 F CB 0.240 39.322 39.000 0.136 0.000 1.084 48 F HN -0.090 nan 8.300 nan 0.000 0.578 49 E N 1.037 121.421 120.200 0.306 0.000 2.248 49 E HA 0.153 4.489 4.350 -0.022 0.000 0.272 49 E C -0.224 176.521 176.600 0.241 0.000 1.008 49 E CA -0.716 55.841 56.400 0.263 0.000 0.856 49 E CB 1.404 31.262 29.700 0.263 0.000 1.120 49 E HN 0.054 nan 8.360 nan 0.000 0.397 50 K N 1.647 122.156 120.400 0.181 0.000 2.401 50 K HA -0.071 4.236 4.320 -0.022 0.000 0.278 50 K C -0.599 176.084 176.600 0.138 0.000 1.018 50 K CA 0.083 56.455 56.287 0.142 0.000 0.981 50 K CB 0.213 32.773 32.500 0.099 0.000 0.933 50 K HN 0.313 nan 8.250 nan 0.000 0.477 51 D N 3.040 123.501 120.400 0.102 0.000 2.699 51 D HA -0.251 4.375 4.640 -0.022 0.000 0.239 51 D C 0.476 176.801 176.300 0.043 0.000 1.136 51 D CA 1.282 55.302 54.000 0.033 0.000 0.668 51 D CB -1.539 39.269 40.800 0.013 0.000 1.060 51 D HN 0.779 nan 8.370 nan 0.000 0.429 52 Y N -0.236 120.121 120.300 0.096 0.000 2.207 52 Y HA -0.170 4.373 4.550 -0.012 0.000 0.287 52 Y C 1.932 177.829 175.900 -0.005 0.000 1.156 52 Y CA 1.716 59.900 58.100 0.140 0.000 1.182 52 Y CB -0.302 38.338 38.460 0.300 0.000 0.979 52 Y HN 0.099 nan 8.280 nan 0.000 0.521 53 E N 0.475 120.196 120.200 -0.798 0.000 2.338 53 E HA -0.118 4.218 4.350 -0.022 0.000 0.197 53 E C 1.697 178.085 176.600 -0.354 0.000 1.007 53 E CA 1.252 57.218 56.400 -0.722 0.000 0.849 53 E CB -0.163 29.119 29.700 -0.697 0.000 0.774 53 E HN 0.666 nan 8.360 nan 0.000 0.506 54 M N -0.014 119.454 119.600 -0.220 0.000 2.561 54 M HA 0.079 4.545 4.480 -0.022 0.000 0.238 54 M C 0.071 176.309 176.300 -0.104 0.000 1.131 54 M CA 0.179 55.397 55.300 -0.137 0.000 1.046 54 M CB 0.311 32.862 32.600 -0.081 0.000 1.532 54 M HN 0.034 nan 8.290 nan 0.000 0.497 55 M N 0.448 119.985 119.600 -0.105 0.000 2.283 55 M HA 0.262 4.728 4.480 -0.022 0.000 0.314 55 M C 0.253 176.460 176.300 -0.155 0.000 1.153 55 M CA -0.121 55.151 55.300 -0.047 0.000 1.084 55 M CB 0.421 33.082 32.600 0.103 0.000 1.468 55 M HN -0.079 nan 8.290 nan 0.000 0.474 56 E N 1.036 121.192 120.200 -0.074 0.000 2.197 56 E HA 0.400 4.736 4.350 -0.022 0.000 0.281 56 E C -1.178 175.375 176.600 -0.078 0.000 0.995 56 E CA -0.240 56.048 56.400 -0.186 0.000 0.808 56 E CB 1.041 30.603 29.700 -0.230 0.000 1.093 56 E HN 0.248 nan 8.360 nan 0.000 0.394 57 F N 1.990 121.745 119.950 -0.325 0.000 2.399 57 F HA 0.334 4.854 4.527 -0.011 0.000 0.334 57 F C -0.006 175.415 175.800 -0.632 0.000 1.097 57 F CA -0.987 56.759 58.000 -0.424 0.000 1.076 57 F CB 0.420 39.336 39.000 -0.141 0.000 1.162 57 F HN 0.294 nan 8.300 nan 0.000 0.495 58 Y N 1.982 121.985 120.300 -0.495 0.000 2.446 58 Y HA 0.564 5.103 4.550 -0.019 0.000 0.345 58 Y C -0.979 174.690 175.900 -0.385 0.000 0.984 58 Y CA -1.086 56.869 58.100 -0.240 0.000 1.058 58 Y CB 1.759 40.045 38.460 -0.289 0.000 1.220 58 Y HN 0.281 nan 8.280 nan 0.000 0.455 59 F N 2.046 122.321 119.950 0.541 0.000 2.496 59 F HA 0.304 4.816 4.527 -0.025 0.000 0.341 59 F C -0.263 175.840 175.800 0.505 0.000 1.134 59 F CA -1.088 57.223 58.000 0.518 0.000 0.968 59 F CB 1.227 40.477 39.000 0.417 0.000 1.205 59 F HN 0.386 nan 8.300 nan 0.000 0.436 60 N N 3.439 122.426 118.700 0.479 0.000 2.439 60 N HA 0.197 4.923 4.740 -0.022 0.000 0.249 60 N C -0.723 174.807 175.510 0.034 0.000 1.003 60 N CA -0.413 52.650 53.050 0.021 0.000 0.942 60 N CB 0.749 38.967 38.487 -0.450 0.000 1.115 60 N HN 0.642 nan 8.380 nan 0.000 0.505 61 R N 3.129 123.666 120.500 0.063 0.000 2.423 61 R HA 0.355 4.682 4.340 -0.022 0.000 0.293 61 R C 0.319 176.609 176.300 -0.017 0.000 1.196 61 R CA -0.043 56.116 56.100 0.099 0.000 1.262 61 R CB -0.346 30.069 30.300 0.191 0.000 1.116 61 R HN 0.769 nan 8.270 nan 0.000 0.566 62 G N 2.160 110.917 108.800 -0.072 0.000 2.305 62 G HA2 -0.277 3.669 3.960 -0.022 0.000 0.287 62 G HA3 -0.277 3.669 3.960 -0.022 0.000 0.287 62 G C 0.739 175.554 174.900 -0.142 0.000 1.036 62 G CA 0.420 45.469 45.100 -0.085 0.000 0.887 62 G HN 1.243 nan 8.290 nan 0.000 0.505 63 G N -2.673 105.946 108.800 -0.302 0.000 2.176 63 G HA2 -0.065 3.882 3.960 -0.022 0.000 0.253 63 G HA3 -0.065 3.882 3.960 -0.022 0.000 0.253 63 G C 0.321 175.009 174.900 -0.353 0.000 0.979 63 G CA 0.772 45.665 45.100 -0.345 0.000 0.641 63 G HN 1.674 nan 8.290 nan 0.000 0.530 64 T N 1.070 115.445 114.554 -0.299 0.000 2.749 64 T HA 0.578 4.915 4.350 -0.022 0.000 0.287 64 T C -0.592 173.919 174.700 -0.314 0.000 0.970 64 T CA -0.175 61.802 62.100 -0.205 0.000 0.980 64 T CB 0.926 69.765 68.868 -0.048 0.000 0.924 64 T HN 0.233 nan 8.240 nan 0.000 0.456 65 Y N 2.151 122.377 120.300 -0.123 0.000 2.330 65 Y HA 0.488 5.025 4.550 -0.023 0.000 0.336 65 Y C -0.346 175.422 175.900 -0.220 0.000 1.036 65 Y CA -0.964 57.160 58.100 0.039 0.000 1.125 65 Y CB 0.855 39.425 38.460 0.184 0.000 1.194 65 Y HN 0.570 nan 8.280 nan 0.000 0.469 66 Y N 1.335 121.882 120.300 0.411 0.000 2.364 66 Y HA 0.532 5.068 4.550 -0.024 0.000 0.340 66 Y C 0.039 176.151 175.900 0.353 0.000 0.975 66 Y CA -0.900 57.385 58.100 0.308 0.000 1.089 66 Y CB 2.035 40.631 38.460 0.227 0.000 1.192 66 Y HN 0.579 nan 8.280 nan 0.000 0.454 67 S N 3.876 119.740 115.700 0.273 0.000 2.599 67 S HA 0.894 5.351 4.470 -0.022 0.000 0.294 67 S C -1.183 173.442 174.600 0.042 0.000 1.094 67 S CA -0.713 57.497 58.200 0.016 0.000 0.931 67 S CB 2.298 65.268 63.200 -0.384 0.000 1.093 67 S HN 0.738 nan 8.310 nan 0.000 0.488 68 I N 0.647 121.205 120.570 -0.020 0.000 2.842 68 I HA 0.446 4.603 4.170 -0.022 0.000 0.297 68 I C -0.433 175.619 176.117 -0.108 0.000 1.380 68 I CA -0.405 60.891 61.300 -0.007 0.000 1.018 68 I CB 2.210 40.266 38.000 0.094 0.000 1.311 68 I HN 0.886 nan 8.210 nan 0.000 0.439 69 S N 4.294 119.916 115.700 -0.131 0.000 2.552 69 S HA 0.225 4.682 4.470 -0.022 0.000 0.289 69 S C 1.276 175.701 174.600 -0.292 0.000 1.304 69 S CA 0.497 58.576 58.200 -0.201 0.000 1.063 69 S CB 1.326 64.434 63.200 -0.152 0.000 0.848 69 S HN 0.766 nan 8.310 nan 0.000 0.499 70 A N 4.811 127.303 122.820 -0.547 0.000 2.024 70 A HA 0.030 4.337 4.320 -0.022 0.000 0.220 70 A C 2.098 179.452 177.584 -0.383 0.000 1.164 70 A CA 1.767 53.289 52.037 -0.858 0.000 0.643 70 A CB -1.294 16.981 19.000 -1.208 0.000 0.806 70 A HN 1.097 nan 8.150 nan 0.000 0.451 71 G N -0.897 107.726 108.800 -0.295 0.000 2.679 71 G HA2 -0.114 3.833 3.960 -0.022 0.000 0.212 71 G HA3 -0.114 3.833 3.960 -0.022 0.000 0.212 71 G C 0.946 175.776 174.900 -0.117 0.000 1.137 71 G CA 0.780 45.764 45.100 -0.193 0.000 0.787 71 G HN 0.538 nan 8.290 nan 0.000 0.534 72 N N -0.197 118.435 118.700 -0.113 0.000 2.205 72 N HA 0.094 4.821 4.740 -0.022 0.000 0.201 72 N C 0.614 176.094 175.510 -0.050 0.000 1.128 72 N CA -0.008 52.999 53.050 -0.072 0.000 0.867 72 N CB 1.206 39.652 38.487 -0.068 0.000 0.996 72 N HN 0.283 nan 8.380 nan 0.000 0.503 73 V N -1.144 118.756 119.914 -0.023 0.000 2.644 73 V HA 0.536 4.643 4.120 -0.022 0.000 0.295 73 V C 0.315 176.413 176.094 0.007 0.000 1.053 73 V CA -0.737 61.571 62.300 0.013 0.000 0.987 73 V CB 1.635 33.556 31.823 0.163 0.000 1.006 73 V HN -0.219 nan 8.190 nan 0.000 0.472 74 V N 5.787 125.669 119.914 -0.054 0.000 2.347 74 V HA 0.467 4.573 4.120 -0.022 0.000 0.280 74 V C 0.069 176.221 176.094 0.097 0.000 1.021 74 V CA -0.252 62.049 62.300 0.001 0.000 0.847 74 V CB 0.961 32.757 31.823 -0.045 0.000 0.990 74 V HN 0.794 nan 8.190 nan 0.000 0.444 75 I N 4.666 125.343 120.570 0.178 0.000 2.331 75 I HA 0.476 4.633 4.170 -0.022 0.000 0.292 75 I C -0.120 176.146 176.117 0.248 0.000 0.998 75 I CA -0.268 61.174 61.300 0.235 0.000 1.267 75 I CB 1.650 39.787 38.000 0.229 0.000 1.386 75 I HN 0.592 nan 8.210 nan 0.000 0.476 76 Q N 5.048 125.014 119.800 0.278 0.000 2.340 76 Q HA 0.451 4.778 4.340 -0.022 0.000 0.268 76 Q C -1.064 174.985 176.000 0.082 0.000 1.031 76 Q CA -0.478 55.428 55.803 0.171 0.000 0.804 76 Q CB 1.969 30.792 28.738 0.141 0.000 1.286 76 Q HN 0.652 nan 8.270 nan 0.000 0.448 77 S N 3.661 119.383 115.700 0.037 0.000 2.603 77 S HA 0.268 4.725 4.470 -0.022 0.000 0.268 77 S C 0.921 175.486 174.600 -0.059 0.000 1.317 77 S CA -0.446 57.749 58.200 -0.007 0.000 1.012 77 S CB 0.443 63.642 63.200 -0.002 0.000 0.926 77 S HN 0.752 nan 8.310 nan 0.000 0.539 78 L N 0.674 121.841 121.223 -0.093 0.000 2.270 78 L HA 0.202 4.529 4.340 -0.022 0.000 0.210 78 L C 0.703 177.498 176.870 -0.125 0.000 1.104 78 L CA 0.732 55.486 54.840 -0.142 0.000 0.804 78 L CB -0.039 41.922 42.059 -0.165 0.000 0.937 78 L HN 0.572 nan 8.230 nan 0.000 0.450 79 D N -1.946 118.400 120.400 -0.090 0.000 2.725 79 D HA 0.169 4.795 4.640 -0.022 0.000 0.292 79 D C -1.041 175.234 176.300 -0.042 0.000 1.288 79 D CA -0.364 53.593 54.000 -0.070 0.000 0.784 79 D CB 1.692 42.445 40.800 -0.077 0.000 1.308 79 D HN -0.220 nan 8.370 nan 0.000 0.429 80 V N -0.401 119.497 119.914 -0.027 0.000 2.843 80 V HA 0.734 4.841 4.120 -0.022 0.000 0.305 80 V C 1.013 177.111 176.094 0.008 0.000 1.065 80 V CA 0.720 63.018 62.300 -0.004 0.000 1.116 80 V CB 0.126 31.948 31.823 -0.002 0.000 0.968 80 V HN 1.129 nan 8.190 nan 0.000 0.487 81 G N 2.541 111.363 108.800 0.037 0.000 2.760 81 G HA2 -0.154 3.793 3.960 -0.022 0.000 0.246 81 G HA3 -0.154 3.793 3.960 -0.022 0.000 0.246 81 G C -0.841 174.127 174.900 0.114 0.000 1.359 81 G CA -0.060 45.086 45.100 0.076 0.000 0.861 81 G HN 1.975 nan 8.290 nan 0.000 0.541 82 F N 1.144 121.098 119.950 0.007 0.000 2.445 82 F HA 0.620 5.133 4.527 -0.023 0.000 0.359 82 F C 1.289 177.098 175.800 0.015 0.000 1.101 82 F CA -0.308 57.701 58.000 0.015 0.000 1.177 82 F CB 1.286 40.303 39.000 0.027 0.000 1.110 82 F HN 0.298 nan 8.300 nan 0.000 0.522 83 Q N 3.449 122.881 119.800 -0.612 0.000 2.189 83 Q HA 0.076 4.402 4.340 -0.022 0.000 0.223 83 Q C 0.978 176.587 176.000 -0.651 0.000 0.828 83 Q CA 0.487 56.005 55.803 -0.475 0.000 0.967 83 Q CB 0.085 28.681 28.738 -0.237 0.000 1.139 83 Q HN 0.974 nan 8.270 nan 0.000 0.497 84 D N -0.275 119.310 120.400 -1.357 0.000 4.271 84 D HA -0.216 4.411 4.640 -0.022 0.000 0.214 84 D C -0.013 176.083 176.300 -0.339 0.000 1.148 84 D CA 1.583 55.090 54.000 -0.820 0.000 2.322 84 D CB -0.981 39.706 40.800 -0.188 0.000 1.183 84 D HN 0.136 nan 8.370 nan 0.000 0.405 85 V N 1.709 121.495 119.914 -0.214 0.000 2.599 85 V HA 0.359 4.466 4.120 -0.022 0.000 0.300 85 V C 0.983 177.006 176.094 -0.119 0.000 1.034 85 V CA 0.481 62.704 62.300 -0.128 0.000 1.115 85 V CB 0.840 32.623 31.823 -0.068 0.000 0.934 85 V HN 0.420 nan 8.190 nan 0.000 0.485 86 V N 3.509 123.389 119.914 -0.058 0.000 3.126 86 V HA 0.685 4.791 4.120 -0.022 0.000 0.314 86 V C -0.529 175.605 176.094 0.067 0.000 1.138 86 V CA -1.211 61.092 62.300 0.004 0.000 1.034 86 V CB 2.055 33.916 31.823 0.063 0.000 1.075 86 V HN 0.581 nan 8.190 nan 0.000 0.442 87 L N 2.642 123.938 121.223 0.121 0.000 2.292 87 L HA 0.638 4.964 4.340 -0.022 0.000 0.284 87 L C -0.114 177.012 176.870 0.428 0.000 1.065 87 L CA -0.116 54.881 54.840 0.261 0.000 0.806 87 L CB 1.434 43.585 42.059 0.153 0.000 1.175 87 L HN 0.774 nan 8.230 nan 0.000 0.431 88 M N 4.936 124.792 119.600 0.427 0.000 2.213 88 M HA 0.328 4.795 4.480 -0.022 0.000 0.286 88 M C -1.178 175.085 176.300 -0.062 0.000 1.008 88 M CA -0.639 54.789 55.300 0.213 0.000 0.937 88 M CB 1.553 34.253 32.600 0.166 0.000 1.600 88 M HN 0.436 nan 8.290 nan 0.000 0.450 89 K N 4.547 124.612 120.400 -0.559 0.000 2.248 89 K HA 0.528 4.835 4.320 -0.022 0.000 0.281 89 K C -1.720 174.595 176.600 -0.477 0.000 1.054 89 K CA -0.431 55.237 56.287 -1.032 0.000 0.903 89 K CB 1.063 32.568 32.500 -1.658 0.000 1.077 89 K HN 0.624 nan 8.250 nan 0.000 0.474 90 V N 7.974 127.644 119.914 -0.406 0.000 2.305 90 V HA 0.198 4.305 4.120 -0.022 0.000 0.275 90 V C -1.945 173.989 176.094 -0.266 0.000 1.020 90 V CA -1.627 60.492 62.300 -0.302 0.000 0.811 90 V CB 1.231 32.752 31.823 -0.504 0.000 1.031 90 V HN 0.769 nan 8.190 nan 0.000 0.439 91 P HA -0.109 nan 4.420 nan 0.000 0.221 91 P C 1.569 178.793 177.300 -0.126 0.000 1.145 91 P CA 1.329 64.334 63.100 -0.158 0.000 0.795 91 P CB 0.131 31.763 31.700 -0.113 0.000 0.775 92 T N -4.564 109.930 114.554 -0.100 0.000 3.100 92 T HA 0.111 4.447 4.350 -0.022 0.000 0.253 92 T C 0.672 175.298 174.700 -0.123 0.000 1.118 92 T CA -0.152 61.930 62.100 -0.031 0.000 1.058 92 T CB -0.606 68.308 68.868 0.077 0.000 0.953 92 T HN -0.109 nan 8.240 nan 0.000 0.515 93 I N 3.127 123.521 120.570 -0.294 0.000 2.519 93 I HA 0.395 4.552 4.170 -0.022 0.000 0.287 93 I C -2.391 173.381 176.117 -0.574 0.000 1.047 93 I CA -2.681 58.280 61.300 -0.564 0.000 1.381 93 I CB 0.962 38.660 38.000 -0.503 0.000 1.417 93 I HN -0.051 nan 8.210 nan 0.000 0.540 94 P HA 0.048 nan 4.420 nan 0.000 0.268 94 P C -1.193 175.751 177.300 -0.593 0.000 1.205 94 P CA -0.416 62.361 63.100 -0.539 0.000 0.771 94 P CB 0.316 31.716 31.700 -0.500 0.000 0.858 95 K N 2.840 123.026 120.400 -0.356 0.000 2.550 95 K HA 0.002 4.308 4.320 -0.022 0.000 0.280 95 K C -0.787 175.620 176.600 -0.322 0.000 0.987 95 K CA 0.306 56.446 56.287 -0.246 0.000 1.048 95 K CB -0.071 32.364 32.500 -0.109 0.000 0.879 95 K HN 0.191 nan 8.250 nan 0.000 0.491 96 F N 2.780 122.700 119.950 -0.050 0.000 2.377 96 F HA 0.286 4.799 4.527 -0.023 0.000 0.328 96 F C 1.006 176.798 175.800 -0.014 0.000 1.094 96 F CA -0.550 57.432 58.000 -0.029 0.000 1.093 96 F CB 0.915 39.907 39.000 -0.014 0.000 1.214 96 F HN 0.493 nan 8.300 nan 0.000 0.518 97 R N 1.845 122.471 120.500 0.210 0.000 2.538 97 R HA -0.046 4.281 4.340 -0.022 0.000 0.282 97 R C -0.592 175.784 176.300 0.126 0.000 1.009 97 R CA -0.334 55.845 56.100 0.131 0.000 1.063 97 R CB 0.109 30.477 30.300 0.113 0.000 0.945 97 R HN 0.584 nan 8.270 nan 0.000 0.414 98 D N 5.442 125.886 120.400 0.073 0.000 2.346 98 D HA -0.016 4.611 4.640 -0.022 0.000 0.260 98 D C 0.861 177.186 176.300 0.041 0.000 1.252 98 D CA -0.118 53.894 54.000 0.020 0.000 0.895 98 D CB 0.409 41.200 40.800 -0.014 0.000 1.097 98 D HN 0.614 nan 8.370 nan 0.000 0.489 99 I N 0.788 121.387 120.570 0.048 0.000 3.976 99 I HA 0.106 4.263 4.170 -0.022 0.000 0.337 99 I C 1.593 177.823 176.117 0.187 0.000 1.359 99 I CA -0.296 61.119 61.300 0.192 0.000 1.098 99 I CB -0.050 38.086 38.000 0.226 0.000 1.027 99 I HN 0.208 nan 8.210 nan 0.000 0.394 100 T N -1.252 113.232 114.554 -0.117 0.000 2.759 100 T HA -0.183 4.154 4.350 -0.022 0.000 0.269 100 T C 1.701 176.450 174.700 0.081 0.000 1.042 100 T CA 1.332 63.235 62.100 -0.329 0.000 1.140 100 T CB -0.428 67.993 68.868 -0.745 0.000 0.864 100 T HN 0.381 nan 8.240 nan 0.000 0.455 101 Q N 0.334 120.124 119.800 -0.016 0.000 2.488 101 Q HA 0.025 4.351 4.340 -0.022 0.000 0.211 101 Q C 1.611 177.562 176.000 -0.082 0.000 0.967 101 Q CA 0.734 56.503 55.803 -0.056 0.000 0.926 101 Q CB -0.402 28.239 28.738 -0.162 0.000 0.992 101 Q HN 0.754 nan 8.270 nan 0.000 0.506 102 H N -1.339 117.831 119.070 0.167 0.000 2.553 102 H HA 0.119 4.662 4.556 -0.022 0.000 0.265 102 H C -0.069 175.301 175.328 0.070 0.000 0.964 102 H CA -0.147 55.949 56.048 0.081 0.000 1.156 102 H CB 0.173 29.935 29.762 -0.001 0.000 1.411 102 H HN 0.105 nan 8.280 nan 0.000 0.558 103 F N 0.807 120.866 119.950 0.183 0.000 2.418 103 F HA 0.139 4.653 4.527 -0.022 0.000 0.341 103 F C 1.032 176.913 175.800 0.134 0.000 1.120 103 F CA -0.622 57.492 58.000 0.190 0.000 1.232 103 F CB 0.724 39.922 39.000 0.330 0.000 1.175 103 F HN -0.090 nan 8.300 nan 0.000 0.569 104 I N 3.560 124.287 120.570 0.262 0.000 2.710 104 I HA -0.025 4.131 4.170 -0.022 0.000 0.286 104 I C 0.075 176.304 176.117 0.187 0.000 1.181 104 I CA -0.043 61.370 61.300 0.187 0.000 1.430 104 I CB 0.166 38.274 38.000 0.180 0.000 1.367 104 I HN 0.506 nan 8.210 nan 0.000 0.577 105 K N 6.050 126.529 120.400 0.132 0.000 2.295 105 K HA 0.009 4.316 4.320 -0.022 0.000 0.270 105 K C 0.781 177.431 176.600 0.085 0.000 1.011 105 K CA -0.372 55.972 56.287 0.096 0.000 0.953 105 K CB 1.106 33.647 32.500 0.069 0.000 0.956 105 K HN 0.442 nan 8.250 nan 0.000 0.477 106 K N 2.195 122.627 120.400 0.053 0.000 2.044 106 K HA -0.163 4.144 4.320 -0.022 0.000 0.210 106 K C 1.771 178.395 176.600 0.039 0.000 1.049 106 K CA 2.130 58.438 56.287 0.036 0.000 0.927 106 K CB -0.688 31.813 32.500 0.002 0.000 0.713 106 K HN 0.819 nan 8.250 nan 0.000 0.443 107 G N -0.251 108.569 108.800 0.034 0.000 2.470 107 G HA2 -0.189 3.758 3.960 -0.022 0.000 0.220 107 G HA3 -0.189 3.758 3.960 -0.022 0.000 0.220 107 G C 0.789 175.716 174.900 0.046 0.000 1.121 107 G CA 1.005 46.124 45.100 0.031 0.000 0.766 107 G HN 0.364 nan 8.290 nan 0.000 0.553 108 D N -0.260 120.179 120.400 0.065 0.000 2.339 108 D HA 0.096 4.723 4.640 -0.022 0.000 0.217 108 D C 2.476 178.846 176.300 0.116 0.000 1.050 108 D CA -0.158 53.888 54.000 0.077 0.000 0.856 108 D CB 0.517 41.361 40.800 0.073 0.000 0.922 108 D HN 0.135 nan 8.370 nan 0.000 0.518 109 V N 1.948 121.945 119.914 0.138 0.000 2.278 109 V HA -0.230 3.877 4.120 -0.022 0.000 0.251 109 V C -0.557 175.676 176.094 0.231 0.000 1.062 109 V CA 1.894 64.331 62.300 0.227 0.000 1.038 109 V CB -1.362 30.536 31.823 0.125 0.000 0.646 109 V HN 0.190 nan 8.190 nan 0.000 0.447 110 P HA -0.139 nan 4.420 nan 0.000 0.219 110 P C 1.517 178.885 177.300 0.115 0.000 1.146 110 P CA 1.230 64.395 63.100 0.109 0.000 0.808 110 P CB -0.156 31.580 31.700 0.060 0.000 0.779 111 R N -0.699 119.863 120.500 0.103 0.000 2.237 111 R HA 0.067 4.394 4.340 -0.022 0.000 0.219 111 R C 1.923 178.261 176.300 0.063 0.000 1.080 111 R CA 1.127 57.269 56.100 0.070 0.000 0.995 111 R CB -0.498 29.833 30.300 0.052 0.000 0.875 111 R HN 0.170 nan 8.270 nan 0.000 0.462 112 A N 0.636 123.517 122.820 0.103 0.000 2.195 112 A HA 0.169 4.476 4.320 -0.022 0.000 0.210 112 A C 0.853 178.482 177.584 0.075 0.000 1.165 112 A CA -0.172 51.872 52.037 0.011 0.000 0.806 112 A CB 0.167 19.063 19.000 -0.173 0.000 0.847 112 A HN 0.071 nan 8.150 nan 0.000 0.482 113 L N 0.553 121.900 121.223 0.208 0.000 2.483 113 L HA 0.056 4.383 4.340 -0.022 0.000 0.276 113 L C 0.318 177.249 176.870 0.103 0.000 1.213 113 L CA -0.129 54.836 54.840 0.209 0.000 0.843 113 L CB 0.054 42.220 42.059 0.179 0.000 1.107 113 L HN 0.467 nan 8.230 nan 0.000 0.487 114 N N 0.924 119.678 118.700 0.091 0.000 2.800 114 N HA -0.187 4.540 4.740 -0.022 0.000 0.250 114 N C -0.321 175.205 175.510 0.027 0.000 1.078 114 N CA 1.062 54.143 53.050 0.052 0.000 0.804 114 N CB -0.794 37.720 38.487 0.044 0.000 1.135 114 N HN 0.620 nan 8.380 nan 0.000 0.565 115 R N -0.135 120.373 120.500 0.014 0.000 2.854 115 R HA 0.581 4.908 4.340 -0.022 0.000 0.271 115 R C 0.511 176.789 176.300 -0.037 0.000 0.994 115 R CA -0.914 55.176 56.100 -0.015 0.000 0.945 115 R CB 1.486 31.769 30.300 -0.027 0.000 1.194 115 R HN -0.049 nan 8.270 nan 0.000 0.476 116 L N 1.112 122.309 121.223 -0.043 0.000 2.479 116 L HA 0.389 4.716 4.340 -0.022 0.000 0.270 116 L C 0.364 177.178 176.870 -0.093 0.000 1.236 116 L CA 0.124 54.930 54.840 -0.056 0.000 0.823 116 L CB 0.430 42.461 42.059 -0.047 0.000 1.098 116 L HN 0.752 nan 8.230 nan 0.000 0.500 117 A N 0.666 123.424 122.820 -0.102 0.000 2.602 117 A HA 0.782 5.089 4.320 -0.022 0.000 0.290 117 A C -0.962 176.552 177.584 -0.116 0.000 1.114 117 A CA -0.481 51.471 52.037 -0.141 0.000 0.683 117 A CB 1.918 20.792 19.000 -0.210 0.000 1.281 117 A HN 0.543 nan 8.150 nan 0.000 0.416 118 T N 1.283 115.760 114.554 -0.129 0.000 2.841 118 T HA 0.477 4.814 4.350 -0.022 0.000 0.285 118 T C -0.927 173.699 174.700 -0.123 0.000 0.991 118 T CA -0.268 61.765 62.100 -0.111 0.000 0.966 118 T CB 1.080 69.888 68.868 -0.099 0.000 0.962 118 T HN 0.794 nan 8.240 nan 0.000 0.438 119 L N 5.337 126.489 121.223 -0.118 0.000 2.315 119 L HA 0.494 4.821 4.340 -0.022 0.000 0.283 119 L C -0.665 176.136 176.870 -0.116 0.000 1.089 119 L CA -0.066 54.695 54.840 -0.130 0.000 0.833 119 L CB 0.297 42.246 42.059 -0.183 0.000 1.170 119 L HN 0.441 nan 8.230 nan 0.000 0.442 120 V N 5.926 125.779 119.914 -0.102 0.000 2.318 120 V HA 0.546 4.652 4.120 -0.022 0.000 0.271 120 V C 0.412 176.467 176.094 -0.064 0.000 1.030 120 V CA -0.091 62.159 62.300 -0.083 0.000 0.844 120 V CB 0.465 32.236 31.823 -0.086 0.000 1.015 120 V HN 0.972 nan 8.190 nan 0.000 0.460 121 T N 3.029 117.547 114.554 -0.059 0.000 2.618 121 T HA 0.763 5.100 4.350 -0.022 0.000 0.286 121 T C -0.400 174.287 174.700 -0.022 0.000 1.027 121 T CA 0.291 62.368 62.100 -0.038 0.000 1.063 121 T CB 2.236 71.066 68.868 -0.064 0.000 1.440 121 T HN 0.809 nan 8.240 nan 0.000 0.505 122 T N -1.192 113.361 114.554 -0.003 0.000 2.883 122 T HA 0.708 5.045 4.350 -0.022 0.000 0.296 122 T C -1.443 173.265 174.700 0.013 0.000 1.117 122 T CA -0.606 61.494 62.100 0.000 0.000 1.006 122 T CB 1.318 70.189 68.868 0.005 0.000 1.191 122 T HN 0.416 nan 8.240 nan 0.000 0.508 123 V N 3.601 123.520 119.914 0.009 0.000 2.334 123 V HA 0.407 4.514 4.120 -0.022 0.000 0.281 123 V C 0.110 176.213 176.094 0.014 0.000 1.016 123 V CA -0.804 61.511 62.300 0.025 0.000 0.832 123 V CB 0.395 32.232 31.823 0.022 0.000 0.999 123 V HN 1.072 nan 8.190 nan 0.000 0.439 124 N N 4.526 123.241 118.700 0.026 0.000 2.721 124 N HA -0.233 4.493 4.740 -0.022 0.000 0.249 124 N C 1.191 176.661 175.510 -0.067 0.000 1.072 124 N CA 1.433 54.473 53.050 -0.017 0.000 0.710 124 N CB -1.009 37.470 38.487 -0.013 0.000 0.993 124 N HN 1.419 nan 8.380 nan 0.000 0.547 125 G N -2.454 106.321 108.800 -0.043 0.000 2.213 125 G HA2 -0.300 3.647 3.960 -0.022 0.000 0.236 125 G HA3 -0.300 3.647 3.960 -0.022 0.000 0.236 125 G C 0.204 175.082 174.900 -0.037 0.000 0.991 125 G CA 0.433 45.501 45.100 -0.055 0.000 0.629 125 G HN 0.458 nan 8.290 nan 0.000 0.517 126 T N 4.329 118.866 114.554 -0.029 0.000 2.727 126 T HA 0.499 4.836 4.350 -0.022 0.000 0.295 126 T C -2.240 172.449 174.700 -0.018 0.000 0.915 126 T CA -0.484 61.603 62.100 -0.023 0.000 1.066 126 T CB 1.641 70.497 68.868 -0.019 0.000 0.891 126 T HN 0.153 nan 8.240 nan 0.000 0.516 127 P HA 0.262 nan 4.420 nan 0.000 0.271 127 P C -0.496 176.788 177.300 -0.026 0.000 1.216 127 P CA -0.074 63.013 63.100 -0.021 0.000 0.771 127 P CB 0.487 32.174 31.700 -0.022 0.000 0.864 128 M N 2.557 122.137 119.600 -0.033 0.000 2.446 128 M HA 0.429 4.896 4.480 -0.022 0.000 0.294 128 M C -0.889 175.380 176.300 -0.052 0.000 1.158 128 M CA -0.692 54.585 55.300 -0.039 0.000 0.899 128 M CB 2.233 34.809 32.600 -0.040 0.000 1.687 128 M HN 0.067 nan 8.290 nan 0.000 0.455 129 L N 4.217 125.408 121.223 -0.052 0.000 2.298 129 L HA 0.582 4.908 4.340 -0.022 0.000 0.284 129 L C -0.925 175.907 176.870 -0.063 0.000 1.013 129 L CA -0.739 54.064 54.840 -0.061 0.000 0.824 129 L CB 1.363 43.388 42.059 -0.056 0.000 1.221 129 L HN 0.530 nan 8.230 nan 0.000 0.418 130 I N 2.479 123.002 120.570 -0.079 0.000 2.382 130 I HA 0.207 4.364 4.170 -0.022 0.000 0.286 130 I C 0.514 176.586 176.117 -0.075 0.000 1.002 130 I CA -0.381 60.873 61.300 -0.078 0.000 1.135 130 I CB 1.735 39.672 38.000 -0.104 0.000 1.288 130 I HN 0.574 nan 8.210 nan 0.000 0.448 131 S N 6.009 121.675 115.700 -0.057 0.000 2.549 131 S HA 0.382 4.839 4.470 -0.022 0.000 0.279 131 S C -0.125 174.447 174.600 -0.047 0.000 1.321 131 S CA -0.570 57.598 58.200 -0.052 0.000 1.054 131 S CB 1.204 64.380 63.200 -0.040 0.000 0.899 131 S HN 0.561 nan 8.310 nan 0.000 0.497 132 E N 1.383 121.553 120.200 -0.050 0.000 2.238 132 E HA 0.513 4.849 4.350 -0.022 0.000 0.267 132 E C 0.479 177.062 176.600 -0.027 0.000 0.887 132 E CA -1.008 55.372 56.400 -0.034 0.000 0.769 132 E CB 1.940 31.617 29.700 -0.039 0.000 1.187 132 E HN 0.793 nan 8.360 nan 0.000 0.416 133 G N 2.194 110.989 108.800 -0.008 0.000 2.611 133 G HA2 0.226 4.173 3.960 -0.022 0.000 0.273 133 G HA3 0.226 4.173 3.960 -0.022 0.000 0.273 133 G C -2.398 172.504 174.900 0.002 0.000 1.305 133 G CA -1.010 44.089 45.100 -0.002 0.000 1.010 133 G HN 0.237 nan 8.290 nan 0.000 0.509 134 P HA 0.079 nan 4.420 nan 0.000 0.261 134 P C -0.103 177.223 177.300 0.043 0.000 1.183 134 P CA 0.238 63.348 63.100 0.016 0.000 0.761 134 P CB 0.395 32.107 31.700 0.019 0.000 0.785 135 L N 3.980 125.236 121.223 0.056 0.000 2.380 135 L HA 0.250 4.577 4.340 -0.022 0.000 0.273 135 L C 1.058 178.040 176.870 0.188 0.000 1.138 135 L CA 0.072 54.992 54.840 0.134 0.000 0.832 135 L CB 0.241 42.386 42.059 0.143 0.000 1.124 135 L HN 0.308 nan 8.230 nan 0.000 0.454 136 K N 2.431 122.948 120.400 0.195 0.000 2.258 136 K HA 0.632 4.938 4.320 -0.022 0.000 0.236 136 K C -0.899 175.798 176.600 0.162 0.000 1.008 136 K CA -1.033 55.348 56.287 0.157 0.000 0.869 136 K CB 2.089 34.640 32.500 0.085 0.000 1.171 136 K HN 0.302 nan 8.250 nan 0.000 0.447 137 M N 1.891 121.501 119.600 0.017 0.000 2.227 137 M HA 0.219 4.686 4.480 -0.022 0.000 0.335 137 M C -1.344 174.892 176.300 -0.107 0.000 1.053 137 M CA -0.139 55.063 55.300 -0.165 0.000 0.973 137 M CB 1.479 33.875 32.600 -0.339 0.000 1.623 137 M HN 0.311 nan 8.290 nan 0.000 0.434 138 E N 3.447 123.583 120.200 -0.107 0.000 2.156 138 E HA 0.203 4.540 4.350 -0.022 0.000 0.279 138 E C 0.076 176.625 176.600 -0.086 0.000 0.965 138 E CA -0.343 56.020 56.400 -0.062 0.000 0.789 138 E CB 1.274 30.964 29.700 -0.016 0.000 1.098 138 E HN 0.642 nan 8.360 nan 0.000 0.397 139 E N 1.497 121.658 120.200 -0.066 0.000 2.106 139 E HA -0.090 4.247 4.350 -0.022 0.000 0.192 139 E C -0.072 176.501 176.600 -0.045 0.000 0.984 139 E CA 1.225 57.585 56.400 -0.067 0.000 0.806 139 E CB 0.177 29.846 29.700 -0.052 0.000 0.750 139 E HN 0.206 nan 8.360 nan 0.000 0.458 140 K N -0.587 119.799 120.400 -0.023 0.000 2.471 140 K HA 0.546 4.853 4.320 -0.022 0.000 0.252 140 K C -1.340 175.273 176.600 0.021 0.000 0.938 140 K CA -0.256 56.031 56.287 -0.000 0.000 0.796 140 K CB 2.417 34.917 32.500 0.000 0.000 1.161 140 K HN -0.015 nan 8.250 nan 0.000 0.425 141 A N 2.123 124.977 122.820 0.056 0.000 2.342 141 A HA 0.738 5.045 4.320 -0.022 0.000 0.323 141 A C -0.828 176.833 177.584 0.128 0.000 1.125 141 A CA -0.563 51.539 52.037 0.108 0.000 0.785 141 A CB 1.204 20.296 19.000 0.152 0.000 1.221 141 A HN 0.576 nan 8.150 nan 0.000 0.463 142 T N 2.147 116.766 114.554 0.108 0.000 2.841 142 T HA 0.691 5.028 4.350 -0.022 0.000 0.283 142 T C -1.081 173.688 174.700 0.116 0.000 1.000 142 T CA -0.080 62.024 62.100 0.007 0.000 0.977 142 T CB 0.767 69.613 68.868 -0.036 0.000 0.979 142 T HN 0.676 nan 8.240 nan 0.000 0.446 143 Y N -0.867 119.420 120.300 -0.022 0.000 2.597 143 Y HA 0.772 5.308 4.550 -0.023 0.000 0.340 143 Y C -1.255 174.605 175.900 -0.066 0.000 1.097 143 Y CA -1.625 56.452 58.100 -0.040 0.000 1.037 143 Y CB 0.701 39.134 38.460 -0.045 0.000 1.305 143 Y HN 0.309 nan 8.280 nan 0.000 0.463 144 V N 2.234 122.192 119.914 0.074 0.000 2.394 144 V HA 0.254 4.361 4.120 -0.022 0.000 0.282 144 V C -0.758 175.347 176.094 0.017 0.000 1.031 144 V CA -0.356 61.930 62.300 -0.023 0.000 0.881 144 V CB 0.637 32.442 31.823 -0.030 0.000 0.982 144 V HN 0.904 nan 8.190 nan 0.000 0.451 145 H N 4.460 123.425 119.070 -0.175 0.000 2.476 145 H HA 0.449 4.992 4.556 -0.023 0.000 0.328 145 H C -0.259 174.997 175.328 -0.119 0.000 1.073 145 H CA -0.553 55.388 56.048 -0.177 0.000 1.229 145 H CB 1.056 30.639 29.762 -0.299 0.000 1.432 145 H HN 0.611 nan 8.280 nan 0.000 0.477 146 K N 4.917 125.000 120.400 -0.528 0.000 2.262 146 K HA 0.228 4.535 4.320 -0.022 0.000 0.282 146 K C -0.467 175.743 176.600 -0.650 0.000 1.066 146 K CA -0.638 55.386 56.287 -0.439 0.000 0.901 146 K CB 0.457 32.851 32.500 -0.175 0.000 1.089 146 K HN 0.612 nan 8.250 nan 0.000 0.476 147 K N 1.951 122.082 120.400 -0.448 0.000 2.140 147 K HA 0.126 4.432 4.320 -0.022 0.000 0.237 147 K C 1.089 177.653 176.600 -0.061 0.000 1.045 147 K CA -0.581 55.581 56.287 -0.209 0.000 0.896 147 K CB 0.410 32.871 32.500 -0.065 0.000 1.122 147 K HN 0.496 nan 8.250 nan 0.000 0.503 148 N N 1.437 120.158 118.700 0.035 0.000 2.244 148 N HA -0.151 4.576 4.740 -0.022 0.000 0.183 148 N C 0.645 176.169 175.510 0.024 0.000 1.016 148 N CA 1.252 54.329 53.050 0.044 0.000 0.866 148 N CB -0.248 38.285 38.487 0.076 0.000 0.980 148 N HN 0.615 nan 8.380 nan 0.000 0.430 149 D N -0.956 119.456 120.400 0.019 0.000 2.328 149 D HA 0.117 4.744 4.640 -0.022 0.000 0.226 149 D C 1.265 177.561 176.300 -0.006 0.000 1.066 149 D CA 0.533 54.541 54.000 0.012 0.000 0.861 149 D CB -0.205 40.607 40.800 0.021 0.000 0.912 149 D HN 0.254 nan 8.370 nan 0.000 0.521 150 G N 0.360 109.147 108.800 -0.023 0.000 2.299 150 G HA2 -0.321 3.626 3.960 -0.022 0.000 0.237 150 G HA3 -0.321 3.626 3.960 -0.022 0.000 0.237 150 G C 0.661 175.529 174.900 -0.054 0.000 1.027 150 G CA 0.552 45.631 45.100 -0.035 0.000 0.619 150 G HN 0.815 nan 8.290 nan 0.000 0.513 151 T N 0.493 115.017 114.554 -0.050 0.000 2.855 151 T HA 0.492 4.829 4.350 -0.022 0.000 0.314 151 T C 0.517 175.153 174.700 -0.107 0.000 1.077 151 T CA 1.120 63.182 62.100 -0.062 0.000 1.095 151 T CB 1.366 70.209 68.868 -0.043 0.000 0.987 151 T HN 1.558 nan 8.240 nan 0.000 0.546 152 T N -1.592 112.893 114.554 -0.116 0.000 2.924 152 T HA 0.679 5.016 4.350 -0.022 0.000 0.291 152 T C -0.685 173.907 174.700 -0.181 0.000 1.045 152 T CA -0.920 61.083 62.100 -0.161 0.000 1.015 152 T CB 1.749 70.540 68.868 -0.129 0.000 1.103 152 T HN 0.910 nan 8.240 nan 0.000 0.496 153 V N 0.767 120.536 119.914 -0.242 0.000 2.709 153 V HA 0.509 4.616 4.120 -0.022 0.000 0.308 153 V C -1.559 174.359 176.094 -0.293 0.000 1.062 153 V CA -0.778 61.336 62.300 -0.310 0.000 0.901 153 V CB 1.982 33.478 31.823 -0.544 0.000 1.003 153 V HN 1.045 nan 8.190 nan 0.000 0.425 154 D N 5.565 125.806 120.400 -0.265 0.000 2.277 154 D HA 0.508 5.135 4.640 -0.022 0.000 0.249 154 D C -0.462 175.630 176.300 -0.346 0.000 1.134 154 D CA 0.411 54.258 54.000 -0.255 0.000 0.863 154 D CB 1.082 41.775 40.800 -0.179 0.000 1.143 154 D HN 0.479 nan 8.370 nan 0.000 0.458 155 L N 2.231 123.185 121.223 -0.448 0.000 2.329 155 L HA 0.534 4.861 4.340 -0.022 0.000 0.279 155 L C -0.008 176.594 176.870 -0.447 0.000 1.014 155 L CA -0.642 53.906 54.840 -0.488 0.000 0.814 155 L CB 1.910 43.622 42.059 -0.578 0.000 1.257 155 L HN 0.207 nan 8.230 nan 0.000 0.424 156 T N 2.427 116.893 114.554 -0.147 0.000 2.841 156 T HA 0.572 4.909 4.350 -0.022 0.000 0.285 156 T C -0.313 174.472 174.700 0.142 0.000 0.991 156 T CA -0.545 61.534 62.100 -0.034 0.000 0.966 156 T CB 1.969 70.822 68.868 -0.024 0.000 0.962 156 T HN 0.413 nan 8.240 nan 0.000 0.438 157 V N -0.179 119.806 119.914 0.118 0.000 3.046 157 V HA 0.711 4.818 4.120 -0.022 0.000 0.316 157 V C -0.771 175.350 176.094 0.045 0.000 1.104 157 V CA -1.121 61.237 62.300 0.097 0.000 1.006 157 V CB 2.052 33.929 31.823 0.091 0.000 1.058 157 V HN 0.693 nan 8.190 nan 0.000 0.440 158 D N 1.400 121.801 120.400 0.002 0.000 2.210 158 D HA 0.362 4.988 4.640 -0.022 0.000 0.249 158 D C -0.546 175.714 176.300 -0.067 0.000 1.078 158 D CA 0.208 54.190 54.000 -0.030 0.000 0.875 158 D CB 1.316 42.093 40.800 -0.039 0.000 1.175 158 D HN 0.803 nan 8.370 nan 0.000 0.440 159 Q N -0.255 119.485 119.800 -0.100 0.000 2.401 159 Q HA -0.105 4.221 4.340 -0.022 0.000 0.355 159 Q C -1.277 174.595 176.000 -0.213 0.000 1.355 159 Q CA 0.321 56.010 55.803 -0.190 0.000 0.971 159 Q CB -0.959 27.652 28.738 -0.211 0.000 1.102 159 Q HN 0.530 nan 8.270 nan 0.000 0.309 160 A N 1.917 124.623 122.820 -0.189 0.000 2.356 160 A HA 0.676 4.983 4.320 -0.022 0.000 0.310 160 A C -0.945 176.561 177.584 -0.129 0.000 1.075 160 A CA -0.693 51.269 52.037 -0.125 0.000 0.746 160 A CB 0.782 19.788 19.000 0.010 0.000 1.221 160 A HN 0.419 nan 8.150 nan 0.000 0.443 161 W N 1.463 122.768 121.300 0.009 0.000 2.181 161 W HA 0.502 5.148 4.660 -0.023 0.000 0.335 161 W C 0.891 177.415 176.519 0.009 0.000 1.310 161 W CA 0.263 57.614 57.345 0.010 0.000 1.226 161 W CB 0.598 30.064 29.460 0.011 0.000 1.155 161 W HN 0.523 nan 8.180 nan 0.000 0.565 162 R N 1.902 122.561 120.500 0.265 0.000 2.513 162 R HA 0.637 4.964 4.340 -0.022 0.000 0.301 162 R C -0.197 176.189 176.300 0.143 0.000 0.968 162 R CA -0.766 55.428 56.100 0.157 0.000 0.872 162 R CB 1.742 32.102 30.300 0.100 0.000 1.177 162 R HN 0.694 nan 8.270 nan 0.000 0.444 163 G N 1.902 110.766 108.800 0.107 0.000 2.682 163 G HA2 0.230 4.177 3.960 -0.022 0.000 0.300 163 G HA3 0.230 4.177 3.960 -0.022 0.000 0.300 163 G C -1.347 173.583 174.900 0.051 0.000 1.391 163 G CA -0.707 44.436 45.100 0.071 0.000 0.990 163 G HN 0.411 nan 8.290 nan 0.000 0.501 164 K N 0.734 121.155 120.400 0.036 0.000 2.447 164 K HA 0.528 4.835 4.320 -0.022 0.000 0.281 164 K C 0.442 177.052 176.600 0.017 0.000 1.031 164 K CA 0.681 56.984 56.287 0.027 0.000 1.019 164 K CB 0.296 32.807 32.500 0.020 0.000 0.918 164 K HN 0.957 nan 8.250 nan 0.000 0.476 165 G N 2.602 111.414 108.800 0.019 0.000 2.328 165 G HA2 0.143 4.089 3.960 -0.022 0.000 0.295 165 G HA3 0.143 4.089 3.960 -0.022 0.000 0.295 165 G C -1.829 173.078 174.900 0.012 0.000 1.413 165 G CA -0.746 44.358 45.100 0.007 0.000 0.817 165 G HN 0.443 nan 8.290 nan 0.000 0.546 166 E N 0.115 120.314 120.200 -0.002 0.000 2.141 166 E HA 0.557 4.894 4.350 -0.022 0.000 0.259 166 E C 0.344 176.939 176.600 -0.008 0.000 0.883 166 E CA -0.354 56.048 56.400 0.003 0.000 0.744 166 E CB 1.397 31.097 29.700 -0.000 0.000 1.150 166 E HN 0.814 nan 8.360 nan 0.000 0.420 167 G N 2.056 110.863 108.800 0.013 0.000 2.491 167 G HA2 0.738 4.684 3.960 -0.022 0.000 0.327 167 G HA3 0.738 4.684 3.960 -0.022 0.000 0.327 167 G C -0.544 174.376 174.900 0.033 0.000 1.189 167 G CA -0.472 44.631 45.100 0.006 0.000 0.956 167 G HN 0.324 nan 8.290 nan 0.000 0.491 168 L N 0.056 121.300 121.223 0.035 0.000 2.350 168 L HA 0.411 4.738 4.340 -0.022 0.000 0.260 168 L C -2.288 174.630 176.870 0.080 0.000 1.015 168 L CA -2.040 52.830 54.840 0.049 0.000 0.821 168 L CB 2.741 44.818 42.059 0.029 0.000 1.370 168 L HN 0.289 nan 8.230 nan 0.000 0.416 169 P HA 0.113 nan 4.420 nan 0.000 0.264 169 P C 0.638 178.003 177.300 0.108 0.000 1.183 169 P CA 0.832 63.995 63.100 0.106 0.000 0.763 169 P CB 0.615 32.371 31.700 0.092 0.000 0.807 170 G N 2.259 111.141 108.800 0.136 0.000 2.213 170 G HA2 -0.317 3.630 3.960 -0.022 0.000 0.236 170 G HA3 -0.317 3.630 3.960 -0.022 0.000 0.236 170 G C 0.923 175.899 174.900 0.126 0.000 0.991 170 G CA 0.249 45.429 45.100 0.134 0.000 0.629 170 G HN 0.477 nan 8.290 nan 0.000 0.517 171 M N 0.513 120.187 119.600 0.125 0.000 2.562 171 M HA 0.142 4.609 4.480 -0.022 0.000 0.257 171 M C 1.396 177.823 176.300 0.211 0.000 1.099 171 M CA 0.215 55.571 55.300 0.093 0.000 1.099 171 M CB -0.020 32.565 32.600 -0.026 0.000 1.427 171 M HN 0.367 nan 8.290 nan 0.000 0.489 172 C N 1.181 120.654 119.300 0.289 0.000 2.641 172 C HA 0.200 4.647 4.460 -0.022 0.000 0.412 172 C C 1.840 176.917 174.990 0.145 0.000 1.312 172 C CA 1.150 60.320 59.018 0.253 0.000 1.838 172 C CB -0.268 27.562 27.740 0.150 0.000 2.682 172 C HN 0.925 nan 8.230 nan 0.000 0.627 173 G N 2.112 110.977 108.800 0.108 0.000 2.225 173 G HA2 -0.124 3.823 3.960 -0.022 0.000 0.254 173 G HA3 -0.124 3.823 3.960 -0.022 0.000 0.254 173 G C 0.473 175.423 174.900 0.084 0.000 0.988 173 G CA 0.305 45.445 45.100 0.067 0.000 0.625 173 G HN 1.308 nan 8.290 nan 0.000 0.527 174 G N 0.088 108.944 108.800 0.094 0.000 2.667 174 G HA2 0.651 4.598 3.960 -0.022 0.000 0.250 174 G HA3 0.651 4.598 3.960 -0.022 0.000 0.250 174 G C 0.266 175.196 174.900 0.050 0.000 1.212 174 G CA 0.629 45.758 45.100 0.048 0.000 0.874 174 G HN 1.598 nan 8.290 nan 0.000 0.561 175 A N -0.187 122.632 122.820 -0.002 0.000 2.330 175 A HA 0.610 4.917 4.320 -0.022 0.000 0.327 175 A C -0.614 176.920 177.584 -0.083 0.000 1.155 175 A CA -0.567 51.451 52.037 -0.031 0.000 0.803 175 A CB 1.502 20.451 19.000 -0.084 0.000 1.208 175 A HN 0.791 nan 8.150 nan 0.000 0.477 176 L N 3.359 124.525 121.223 -0.094 0.000 2.276 176 L HA 0.598 4.925 4.340 -0.022 0.000 0.286 176 L C -0.665 176.062 176.870 -0.238 0.000 1.061 176 L CA 0.154 54.898 54.840 -0.159 0.000 0.807 176 L CB 1.326 43.282 42.059 -0.172 0.000 1.177 176 L HN 0.402 nan 8.230 nan 0.000 0.429 177 V N 4.440 124.218 119.914 -0.226 0.000 2.487 177 V HA 0.420 4.527 4.120 -0.022 0.000 0.298 177 V C 0.183 176.140 176.094 -0.227 0.000 1.028 177 V CA -0.613 61.550 62.300 -0.228 0.000 0.860 177 V CB 1.702 33.414 31.823 -0.184 0.000 0.991 177 V HN 0.873 nan 8.190 nan 0.000 0.427 178 S N 2.695 118.253 115.700 -0.237 0.000 2.576 178 S HA 0.104 4.561 4.470 -0.022 0.000 0.276 178 S C 1.483 175.997 174.600 -0.143 0.000 1.339 178 S CA 0.172 58.243 58.200 -0.215 0.000 1.039 178 S CB 1.075 64.152 63.200 -0.205 0.000 0.902 178 S HN 1.089 nan 8.310 nan 0.000 0.516 179 S N 3.271 118.898 115.700 -0.121 0.000 2.522 179 S HA 0.006 4.463 4.470 -0.022 0.000 0.227 179 S C 0.672 175.232 174.600 -0.066 0.000 0.986 179 S CA -0.018 58.131 58.200 -0.085 0.000 0.929 179 S CB -0.423 62.735 63.200 -0.071 0.000 0.769 179 S HN 0.702 nan 8.310 nan 0.000 0.529 180 N N 2.552 121.210 118.700 -0.069 0.000 2.400 180 N HA 0.125 4.851 4.740 -0.022 0.000 0.267 180 N C 0.711 176.199 175.510 -0.036 0.000 1.208 180 N CA 0.110 53.133 53.050 -0.045 0.000 0.951 180 N CB 0.536 39.000 38.487 -0.038 0.000 1.227 180 N HN 0.496 nan 8.380 nan 0.000 0.488 181 Q N 1.058 120.842 119.800 -0.028 0.000 2.291 181 Q HA -0.108 4.218 4.340 -0.022 0.000 0.205 181 Q C 1.549 177.544 176.000 -0.009 0.000 0.970 181 Q CA 1.243 57.034 55.803 -0.020 0.000 0.876 181 Q CB 0.092 28.820 28.738 -0.018 0.000 0.935 181 Q HN 0.761 nan 8.270 nan 0.000 0.455 182 S N 0.660 116.356 115.700 -0.006 0.000 2.481 182 S HA -0.046 4.410 4.470 -0.022 0.000 0.231 182 S C 1.534 176.138 174.600 0.007 0.000 0.996 182 S CA 0.367 58.568 58.200 0.001 0.000 0.942 182 S CB -0.341 62.861 63.200 0.003 0.000 0.768 182 S HN 0.515 nan 8.310 nan 0.000 0.520 183 I N -2.243 118.330 120.570 0.004 0.000 3.736 183 I HA 0.478 4.635 4.170 -0.022 0.000 0.338 183 I C -0.341 175.784 176.117 0.013 0.000 1.558 183 I CA -0.771 60.537 61.300 0.013 0.000 1.147 183 I CB -0.463 37.546 38.000 0.016 0.000 1.275 183 I HN -0.057 nan 8.210 nan 0.000 0.454 184 Q N 1.393 121.200 119.800 0.011 0.000 2.457 184 Q HA -0.271 4.056 4.340 -0.022 0.000 0.283 184 Q C -0.048 175.953 176.000 0.001 0.000 1.234 184 Q CA 1.186 57.001 55.803 0.020 0.000 0.877 184 Q CB -2.652 26.119 28.738 0.055 0.000 1.250 184 Q HN 0.944 nan 8.270 nan 0.000 0.481 185 N N -2.508 116.174 118.700 -0.031 0.000 2.725 185 N HA -0.209 4.518 4.740 -0.022 0.000 0.251 185 N C -0.185 175.273 175.510 -0.086 0.000 1.031 185 N CA 0.486 53.495 53.050 -0.068 0.000 0.720 185 N CB -0.762 37.680 38.487 -0.075 0.000 0.930 185 N HN 0.750 nan 8.380 nan 0.000 0.543 186 A N 0.152 122.933 122.820 -0.066 0.000 2.531 186 A HA 0.270 4.577 4.320 -0.022 0.000 0.236 186 A C 0.748 178.231 177.584 -0.168 0.000 1.062 186 A CA 0.016 52.015 52.037 -0.064 0.000 0.760 186 A CB 0.246 19.240 19.000 -0.011 0.000 0.995 186 A HN 0.407 nan 8.150 nan 0.000 0.501 187 I N 2.232 122.647 120.570 -0.259 0.000 2.533 187 I HA -0.008 4.149 4.170 -0.022 0.000 0.284 187 I C 0.840 176.772 176.117 -0.308 0.000 1.109 187 I CA 0.224 61.253 61.300 -0.451 0.000 1.412 187 I CB 0.556 37.968 38.000 -0.981 0.000 1.396 187 I HN 0.631 nan 8.210 nan 0.000 0.543 188 L N 5.738 126.819 121.223 -0.237 0.000 2.556 188 L HA 0.430 4.757 4.340 -0.022 0.000 0.226 188 L C 0.998 178.006 176.870 0.230 0.000 1.089 188 L CA 0.091 54.880 54.840 -0.086 0.000 0.864 188 L CB -0.055 41.606 42.059 -0.664 0.000 1.067 188 L HN 0.896 nan 8.230 nan 0.000 0.477 189 G N -0.093 108.790 108.800 0.137 0.000 2.345 189 G HA2 0.230 4.177 3.960 -0.022 0.000 0.285 189 G HA3 0.230 4.177 3.960 -0.022 0.000 0.285 189 G C -1.910 173.101 174.900 0.185 0.000 1.297 189 G CA -0.733 44.533 45.100 0.277 0.000 0.875 189 G HN -0.212 nan 8.290 nan 0.000 0.506 190 I N 0.861 121.543 120.570 0.186 0.000 2.436 190 I HA 0.325 4.482 4.170 -0.022 0.000 0.289 190 I C -0.058 176.134 176.117 0.125 0.000 1.010 190 I CA -0.790 60.596 61.300 0.142 0.000 1.098 190 I CB 1.317 39.390 38.000 0.121 0.000 1.266 190 I HN 0.716 nan 8.210 nan 0.000 0.434 191 H N 5.644 124.728 119.070 0.024 0.000 3.004 191 H HA 0.227 4.770 4.556 -0.022 0.000 0.316 191 H C 0.681 176.000 175.328 -0.014 0.000 1.014 191 H CA 0.421 56.469 56.048 0.000 0.000 1.454 191 H CB 0.948 30.707 29.762 -0.003 0.000 1.472 191 H HN 0.385 nan 8.280 nan 0.000 0.571 192 V N 1.655 121.276 119.914 -0.488 0.000 3.562 192 V HA 0.650 4.757 4.120 -0.022 0.000 0.270 192 V C 0.493 176.218 176.094 -0.614 0.000 1.418 192 V CA 0.391 62.460 62.300 -0.386 0.000 1.033 192 V CB -0.369 31.279 31.823 -0.292 0.000 0.820 192 V HN 0.817 nan 8.190 nan 0.000 0.441 193 A N -0.629 121.664 122.820 -0.879 0.000 2.605 193 A HA 0.891 5.198 4.320 -0.022 0.000 0.294 193 A C -0.401 176.975 177.584 -0.347 0.000 1.062 193 A CA 0.036 51.730 52.037 -0.572 0.000 0.682 193 A CB 1.251 19.833 19.000 -0.697 0.000 1.278 193 A HN 1.297 nan 8.150 nan 0.000 0.410 194 G N -0.693 108.068 108.800 -0.065 0.000 2.719 194 G HA2 0.922 4.869 3.960 -0.022 0.000 0.298 194 G HA3 0.922 4.869 3.960 -0.022 0.000 0.298 194 G C -0.378 174.554 174.900 0.055 0.000 1.411 194 G CA 0.026 45.172 45.100 0.076 0.000 0.991 194 G HN 2.167 nan 8.290 nan 0.000 0.509 195 G N -0.345 108.486 108.800 0.052 0.000 2.384 195 G HA2 0.410 4.357 3.960 -0.022 0.000 0.300 195 G HA3 0.410 4.357 3.960 -0.022 0.000 0.300 195 G C -0.088 174.835 174.900 0.038 0.000 1.582 195 G CA -0.268 44.858 45.100 0.043 0.000 0.875 195 G HN 1.239 nan 8.290 nan 0.000 0.628 196 N N -0.106 118.613 118.700 0.032 0.000 2.727 196 N HA -0.260 4.466 4.740 -0.022 0.000 0.249 196 N C 0.870 176.397 175.510 0.028 0.000 1.048 196 N CA 0.690 53.756 53.050 0.027 0.000 0.714 196 N CB -0.618 37.885 38.487 0.025 0.000 0.959 196 N HN 1.368 nan 8.380 nan 0.000 0.544 197 S N -1.560 114.158 115.700 0.030 0.000 3.561 197 S HA -0.194 4.263 4.470 -0.022 0.000 0.318 197 S C -0.111 174.510 174.600 0.035 0.000 1.181 197 S CA 0.801 59.018 58.200 0.029 0.000 0.916 197 S CB -0.680 62.533 63.200 0.021 0.000 0.966 197 S HN 0.498 nan 8.310 nan 0.000 0.550 198 I N 1.357 121.953 120.570 0.043 0.000 2.465 198 I HA 0.477 4.634 4.170 -0.022 0.000 0.291 198 I C 0.108 176.267 176.117 0.070 0.000 1.014 198 I CA -0.435 60.895 61.300 0.051 0.000 1.093 198 I CB 1.655 39.682 38.000 0.045 0.000 1.267 198 I HN 0.113 nan 8.210 nan 0.000 0.431 199 L N 6.262 127.539 121.223 0.090 0.000 2.322 199 L HA 0.645 4.972 4.340 -0.022 0.000 0.281 199 L C -0.535 176.405 176.870 0.117 0.000 1.014 199 L CA -0.926 54.010 54.840 0.160 0.000 0.815 199 L CB 2.174 44.338 42.059 0.175 0.000 1.247 199 L HN 0.195 nan 8.230 nan 0.000 0.421 200 V N 2.171 122.099 119.914 0.023 0.000 2.487 200 V HA 0.756 4.863 4.120 -0.022 0.000 0.298 200 V C -0.101 175.947 176.094 -0.077 0.000 1.028 200 V CA -0.497 61.776 62.300 -0.045 0.000 0.860 200 V CB 1.644 33.358 31.823 -0.182 0.000 0.991 200 V HN 0.850 nan 8.190 nan 0.000 0.427 201 A N 3.883 126.761 122.820 0.097 0.000 2.343 201 A HA 0.765 5.071 4.320 -0.022 0.000 0.308 201 A C -0.467 177.232 177.584 0.192 0.000 1.092 201 A CA -0.895 51.229 52.037 0.145 0.000 0.751 201 A CB 1.339 20.481 19.000 0.236 0.000 1.203 201 A HN 0.780 nan 8.150 nan 0.000 0.452 202 K N 2.081 122.543 120.400 0.103 0.000 2.447 202 K HA 0.225 4.531 4.320 -0.022 0.000 0.281 202 K C -0.221 176.474 176.600 0.158 0.000 1.031 202 K CA -0.172 56.163 56.287 0.080 0.000 1.019 202 K CB 0.055 32.572 32.500 0.029 0.000 0.918 202 K HN 0.686 nan 8.250 nan 0.000 0.476 203 L N 5.546 126.807 121.223 0.063 0.000 2.513 203 L HA 0.178 4.505 4.340 -0.022 0.000 0.272 203 L C -1.180 175.757 176.870 0.111 0.000 1.187 203 L CA 0.507 55.427 54.840 0.134 0.000 0.895 203 L CB 0.493 42.462 42.059 -0.150 0.000 1.147 203 L HN 0.442 nan 8.230 nan 0.000 0.483 204 V N 4.630 124.671 119.914 0.212 0.000 2.483 204 V HA 0.508 4.615 4.120 -0.022 0.000 0.297 204 V C 0.200 176.377 176.094 0.138 0.000 1.027 204 V CA -0.193 62.154 62.300 0.080 0.000 0.855 204 V CB 1.625 33.513 31.823 0.109 0.000 0.995 204 V HN 0.952 nan 8.190 nan 0.000 0.424 205 T N 0.768 115.282 114.554 -0.066 0.000 2.943 205 T HA 0.353 4.689 4.350 -0.022 0.000 0.284 205 T C 0.812 175.414 174.700 -0.165 0.000 1.015 205 T CA -0.454 61.643 62.100 -0.004 0.000 1.042 205 T CB 1.905 70.762 68.868 -0.018 0.000 1.055 205 T HN 0.532 nan 8.240 nan 0.000 0.500 206 Q N 0.010 119.851 119.800 0.069 0.000 2.112 206 Q HA -0.211 4.116 4.340 -0.022 0.000 0.206 206 Q C 1.879 177.887 176.000 0.014 0.000 0.987 206 Q CA 2.057 57.953 55.803 0.156 0.000 0.858 206 Q CB -0.159 28.689 28.738 0.184 0.000 0.905 206 Q HN 0.806 nan 8.270 nan 0.000 0.420 207 E N -0.121 120.047 120.200 -0.053 0.000 2.153 207 E HA -0.172 4.165 4.350 -0.022 0.000 0.194 207 E C 1.704 178.206 176.600 -0.164 0.000 0.988 207 E CA 1.129 57.485 56.400 -0.074 0.000 0.811 207 E CB -0.061 29.604 29.700 -0.059 0.000 0.746 207 E HN 0.389 nan 8.360 nan 0.000 0.466 208 M N -0.636 118.772 119.600 -0.321 0.000 2.358 208 M HA -0.089 4.377 4.480 -0.022 0.000 0.264 208 M C 0.874 176.908 176.300 -0.444 0.000 1.064 208 M CA 0.903 55.958 55.300 -0.409 0.000 1.093 208 M CB -0.069 32.223 32.600 -0.513 0.000 1.401 208 M HN 0.095 nan 8.290 nan 0.000 0.440 209 F N 0.305 120.126 119.950 -0.215 0.000 2.604 209 F HA -0.103 4.410 4.527 -0.023 0.000 0.298 209 F C 2.238 177.892 175.800 -0.242 0.000 1.131 209 F CA 0.821 58.660 58.000 -0.268 0.000 1.457 209 F CB -0.825 38.008 39.000 -0.279 0.000 1.095 209 F HN 0.199 nan 8.300 nan 0.000 0.574 210 Q N 0.149 119.919 119.800 -0.049 0.000 2.291 210 Q HA -0.194 4.132 4.340 -0.022 0.000 0.206 210 Q C 1.367 177.302 176.000 -0.108 0.000 0.976 210 Q CA 1.297 57.059 55.803 -0.069 0.000 0.875 210 Q CB -0.572 28.132 28.738 -0.056 0.000 0.927 210 Q HN 0.532 nan 8.270 nan 0.000 0.450 211 N N 0.058 118.674 118.700 -0.141 0.000 2.651 211 N HA -0.012 4.715 4.740 -0.022 0.000 0.193 211 N C -0.346 175.028 175.510 -0.227 0.000 1.149 211 N CA 0.191 53.148 53.050 -0.155 0.000 0.933 211 N CB -0.160 38.232 38.487 -0.158 0.000 0.974 211 N HN 0.123 nan 8.380 nan 0.000 0.448 212 I N 0.000 120.397 120.570 -0.288 0.000 2.984 212 I HA 0.000 4.157 4.170 -0.022 0.000 0.288 212 I CA 0.000 61.042 61.300 -0.429 0.000 1.566 212 I CB 0.000 37.861 38.000 -0.231 0.000 1.214 212 I HN 0.000 nan 8.210 nan 0.000 0.494