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 2fs5_1_A DATA FIRST_RESID 3 DATA SEQUENCE VRASIEPLTW ENAFFGVNSA IVRITSEAPL LTPDALAPWS RVQAKIAASN DATA SEQUENCE TGELDALQQL GFSLVEGEVD LALPVNNVSD SGAVVAQETD IPALRQLASA DATA SEQUENCE AFAQSRFRAP WYAPDASGRF YAQWIENAVR GTFDHQCLIL RAASGDIRGY DATA SEQUENCE VSLRELNATD ARIGLLAGRG AGAELMQTAL NWAYARGKTT LRVATQMGNT DATA SEQUENCE AALKRYIQSG ANVESTAYWL YR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.091 176.094 -0.004 0.000 1.182 3 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 3 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 4 R N 3.493 123.988 120.500 -0.008 0.000 2.460 4 R HA 0.921 5.261 4.340 -0.000 0.000 0.303 4 R C -0.519 175.777 176.300 -0.007 0.000 0.968 4 R CA -0.047 56.053 56.100 0.001 0.000 0.889 4 R CB 1.944 32.245 30.300 0.002 0.000 1.123 4 R HN 1.160 nan 8.270 nan 0.000 0.455 5 A N 1.203 124.026 122.820 0.005 0.000 2.577 5 A HA 0.396 4.716 4.320 -0.000 0.000 0.297 5 A C -0.612 176.984 177.584 0.019 0.000 1.060 5 A CA -0.838 51.199 52.037 -0.000 0.000 0.697 5 A CB 1.501 20.492 19.000 -0.016 0.000 1.281 5 A HN 0.726 nan 8.150 nan 0.000 0.402 6 S N 0.942 116.651 115.700 0.014 0.000 2.617 6 S HA 0.802 5.272 4.470 -0.000 0.000 0.269 6 S C -0.209 174.403 174.600 0.021 0.000 1.292 6 S CA -0.374 57.843 58.200 0.028 0.000 1.010 6 S CB 0.573 63.788 63.200 0.025 0.000 0.944 6 S HN 0.655 nan 8.310 nan 0.000 0.536 7 I N 1.505 122.097 120.570 0.035 0.000 2.439 7 I HA 0.419 4.589 4.170 -0.000 0.000 0.285 7 I C -0.585 175.511 176.117 -0.035 0.000 1.021 7 I CA -0.454 60.832 61.300 -0.023 0.000 1.091 7 I CB 1.701 39.720 38.000 0.031 0.000 1.242 7 I HN 0.585 nan 8.210 nan 0.000 0.439 8 E N 7.567 127.698 120.200 -0.115 0.000 2.210 8 E HA 0.401 4.751 4.350 -0.000 0.000 0.266 8 E C -2.540 173.960 176.600 -0.168 0.000 0.883 8 E CA -1.994 54.369 56.400 -0.061 0.000 0.761 8 E CB 2.282 31.980 29.700 -0.004 0.000 1.156 8 E HN 0.226 nan 8.360 nan 0.000 0.412 9 P HA 0.059 nan 4.420 nan 0.000 0.268 9 P C 0.010 177.329 177.300 0.031 0.000 1.204 9 P CA -0.026 63.050 63.100 -0.040 0.000 0.768 9 P CB 0.650 32.494 31.700 0.239 0.000 0.842 10 L N 3.501 124.754 121.223 0.050 0.000 2.395 10 L HA 0.054 4.394 4.340 -0.000 0.000 0.268 10 L C 1.759 178.747 176.870 0.197 0.000 1.223 10 L CA -0.051 54.873 54.840 0.141 0.000 1.093 10 L CB -0.779 41.384 42.059 0.174 0.000 1.349 10 L HN 0.404 nan 8.230 nan 0.000 0.427 11 T N 0.072 114.735 114.554 0.181 0.000 2.635 11 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 11 T C 1.380 176.194 174.700 0.190 0.000 1.040 11 T CA 1.981 64.184 62.100 0.171 0.000 1.156 11 T CB -0.214 68.744 68.868 0.150 0.000 0.863 11 T HN 0.734 nan 8.240 nan 0.000 0.430 12 W N 1.655 122.985 121.300 0.050 0.000 2.379 12 W HA -0.047 4.613 4.660 -0.000 0.000 0.307 12 W C 2.317 178.851 176.519 0.026 0.000 1.200 12 W CA 1.098 58.451 57.345 0.014 0.000 1.297 12 W CB -0.079 29.363 29.460 -0.030 0.000 1.140 12 W HN 0.300 nan 8.180 nan 0.000 0.507 13 E N -0.135 120.330 120.200 0.441 0.000 2.110 13 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 13 E C 1.769 178.511 176.600 0.238 0.000 0.988 13 E CA 1.559 58.158 56.400 0.331 0.000 0.804 13 E CB -0.505 29.501 29.700 0.509 0.000 0.745 13 E HN 0.512 nan 8.360 nan 0.000 0.458 14 N N 0.542 119.376 118.700 0.223 0.000 2.069 14 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 14 N C 1.931 177.488 175.510 0.079 0.000 1.031 14 N CA 0.958 54.124 53.050 0.192 0.000 0.852 14 N CB -0.130 38.468 38.487 0.185 0.000 1.018 14 N HN 0.089 nan 8.380 nan 0.000 0.423 15 A N 0.612 123.415 122.820 -0.028 0.000 1.898 15 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 15 A C 1.945 179.404 177.584 -0.209 0.000 1.181 15 A CA 0.939 52.904 52.037 -0.120 0.000 0.620 15 A CB -0.743 18.150 19.000 -0.178 0.000 0.819 15 A HN 0.366 nan 8.150 nan 0.000 0.442 16 F N -0.725 118.891 119.950 -0.557 0.000 2.163 16 F HA -0.027 4.500 4.527 -0.000 0.000 0.297 16 F C 1.590 177.140 175.800 -0.416 0.000 1.094 16 F CA 1.392 58.952 58.000 -0.733 0.000 1.290 16 F CB -0.118 38.045 39.000 -1.395 0.000 1.017 16 F HN 0.195 nan 8.300 nan 0.000 0.483 17 F N 0.626 120.561 119.950 -0.025 0.000 2.743 17 F HA 0.317 4.844 4.527 0.000 0.000 0.297 17 F C 1.816 177.605 175.800 -0.019 0.000 1.131 17 F CA 0.404 58.399 58.000 -0.009 0.000 1.426 17 F CB -0.896 38.235 39.000 0.218 0.000 1.116 17 F HN 0.045 nan 8.300 nan 0.000 0.583 18 G N 1.593 110.464 108.800 0.119 0.000 2.324 18 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.292 18 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.292 18 G C -0.209 174.769 174.900 0.131 0.000 1.079 18 G CA 0.225 45.373 45.100 0.080 0.000 1.026 18 G HN 0.570 nan 8.290 nan 0.000 0.506 19 V N -3.041 116.987 119.914 0.190 0.000 3.141 19 V HA 0.773 4.893 4.120 -0.000 0.000 0.312 19 V C 0.269 176.478 176.094 0.192 0.000 1.157 19 V CA -1.072 61.338 62.300 0.184 0.000 1.041 19 V CB 2.356 34.319 31.823 0.234 0.000 1.071 19 V HN 0.362 nan 8.190 nan 0.000 0.441 20 N N 1.346 120.162 118.700 0.193 0.000 3.012 20 N HA 0.350 5.090 4.740 -0.000 0.000 0.270 20 N C -0.280 175.492 175.510 0.436 0.000 1.469 20 N CA -0.001 53.215 53.050 0.277 0.000 0.928 20 N CB 0.661 39.254 38.487 0.176 0.000 1.219 20 N HN 1.028 nan 8.380 nan 0.000 0.492 21 S N 0.805 116.718 115.700 0.356 0.000 2.621 21 S HA 0.918 5.388 4.470 -0.000 0.000 0.302 21 S C -0.367 174.196 174.600 -0.062 0.000 1.093 21 S CA -0.671 57.653 58.200 0.206 0.000 1.017 21 S CB 2.382 65.681 63.200 0.166 0.000 1.077 21 S HN 0.397 nan 8.310 nan 0.000 0.517 22 A N 0.940 123.526 122.820 -0.389 0.000 2.566 22 A HA 0.831 5.151 4.320 -0.000 0.000 0.292 22 A C -1.288 176.114 177.584 -0.302 0.000 1.112 22 A CA -0.888 50.755 52.037 -0.656 0.000 0.707 22 A CB 1.175 19.149 19.000 -1.709 0.000 1.302 22 A HN 1.085 nan 8.150 nan 0.000 0.409 23 I N 0.715 121.169 120.570 -0.193 0.000 2.530 23 I HA 0.592 4.762 4.170 -0.000 0.000 0.297 23 I C -1.063 175.026 176.117 -0.047 0.000 1.011 23 I CA -0.920 60.363 61.300 -0.028 0.000 1.107 23 I CB 1.846 39.893 38.000 0.078 0.000 1.285 23 I HN 0.406 nan 8.210 nan 0.000 0.436 24 V N 7.394 127.310 119.914 0.005 0.000 2.498 24 V HA 0.457 4.577 4.120 -0.000 0.000 0.279 24 V C -0.227 175.846 176.094 -0.034 0.000 1.048 24 V CA -0.488 61.803 62.300 -0.016 0.000 0.967 24 V CB 1.177 32.988 31.823 -0.020 0.000 0.988 24 V HN 0.647 nan 8.190 nan 0.000 0.473 25 R N 5.580 126.061 120.500 -0.032 0.000 2.371 25 R HA 0.503 4.843 4.340 -0.000 0.000 0.312 25 R C -1.016 175.259 176.300 -0.041 0.000 0.980 25 R CA -0.599 55.478 56.100 -0.039 0.000 0.867 25 R CB 0.749 31.035 30.300 -0.023 0.000 1.163 25 R HN 0.545 nan 8.270 nan 0.000 0.492 26 I N 2.423 122.956 120.570 -0.062 0.000 2.517 26 I HA 0.109 4.279 4.170 -0.000 0.000 0.285 26 I C 0.680 176.771 176.117 -0.043 0.000 1.106 26 I CA 0.681 61.946 61.300 -0.057 0.000 1.402 26 I CB 0.984 38.935 38.000 -0.080 0.000 1.399 26 I HN 0.620 nan 8.210 nan 0.000 0.535 27 T N 2.226 116.763 114.554 -0.029 0.000 2.885 27 T HA 0.171 4.521 4.350 -0.000 0.000 0.322 27 T C 0.854 175.546 174.700 -0.014 0.000 1.387 27 T CA -0.134 61.953 62.100 -0.021 0.000 1.041 27 T CB 1.401 70.259 68.868 -0.016 0.000 1.287 27 T HN 0.617 nan 8.240 nan 0.000 0.491 28 S N 1.657 117.350 115.700 -0.012 0.000 2.419 28 S HA -0.032 4.438 4.470 -0.000 0.000 0.233 28 S C 1.223 175.823 174.600 -0.002 0.000 1.016 28 S CA 1.136 59.331 58.200 -0.007 0.000 0.974 28 S CB -0.405 62.791 63.200 -0.007 0.000 0.786 28 S HN 0.795 nan 8.310 nan 0.000 0.492 29 E N 1.112 121.312 120.200 -0.000 0.000 2.479 29 E HA 0.368 4.718 4.350 -0.000 0.000 0.193 29 E C 0.746 177.352 176.600 0.009 0.000 1.049 29 E CA 0.139 56.541 56.400 0.004 0.000 0.870 29 E CB 0.301 30.003 29.700 0.004 0.000 0.944 29 E HN 0.684 nan 8.360 nan 0.000 0.492 30 A N 2.410 125.235 122.820 0.009 0.000 2.257 30 A HA 0.414 4.734 4.320 -0.000 0.000 0.289 30 A C -2.350 175.246 177.584 0.021 0.000 1.095 30 A CA -1.343 50.704 52.037 0.016 0.000 0.836 30 A CB 0.028 19.037 19.000 0.014 0.000 1.111 30 A HN -0.141 nan 8.150 nan 0.000 0.497 31 P HA 0.280 nan 4.420 nan 0.000 0.271 31 P C -0.869 176.451 177.300 0.034 0.000 1.233 31 P CA -0.243 62.877 63.100 0.034 0.000 0.789 31 P CB 0.103 31.831 31.700 0.046 0.000 0.951 32 L N 0.767 122.011 121.223 0.034 0.000 2.490 32 L HA 0.048 4.388 4.340 -0.000 0.000 0.274 32 L C 0.651 177.550 176.870 0.049 0.000 1.201 32 L CA 0.127 54.988 54.840 0.035 0.000 0.869 32 L CB -0.665 41.414 42.059 0.034 0.000 1.123 32 L HN 0.241 nan 8.230 nan 0.000 0.484 33 L N 4.009 125.261 121.223 0.049 0.000 2.325 33 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 33 L C 0.399 177.320 176.870 0.084 0.000 1.089 33 L CA 0.505 55.388 54.840 0.071 0.000 0.836 33 L CB 0.234 42.328 42.059 0.058 0.000 1.184 33 L HN 0.867 nan 8.230 nan 0.000 0.444 34 T N 1.977 116.589 114.554 0.098 0.000 2.930 34 T HA 0.578 4.928 4.350 -0.000 0.000 0.290 34 T C -2.058 172.708 174.700 0.111 0.000 1.052 34 T CA -1.856 60.299 62.100 0.091 0.000 1.017 34 T CB 1.563 70.474 68.868 0.073 0.000 1.137 34 T HN 0.292 nan 8.240 nan 0.000 0.511 35 P HA -0.086 nan 4.420 nan 0.000 0.216 35 P C 1.157 178.511 177.300 0.089 0.000 1.150 35 P CA 0.956 64.112 63.100 0.093 0.000 0.843 35 P CB 0.063 31.805 31.700 0.070 0.000 0.787 36 D N -0.930 119.516 120.400 0.077 0.000 2.117 36 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 36 D C 1.905 178.260 176.300 0.093 0.000 0.982 36 D CA 1.392 55.433 54.000 0.068 0.000 0.828 36 D CB -0.129 40.702 40.800 0.051 0.000 0.967 36 D HN 0.032 nan 8.370 nan 0.000 0.464 37 A N 0.655 123.548 122.820 0.121 0.000 1.972 37 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 37 A C 2.298 180.044 177.584 0.270 0.000 1.169 37 A CA 0.813 52.953 52.037 0.173 0.000 0.635 37 A CB -0.545 18.552 19.000 0.162 0.000 0.810 37 A HN 0.224 nan 8.150 nan 0.000 0.446 38 L N -1.132 120.236 121.223 0.241 0.000 2.418 38 L HA 0.006 4.346 4.340 -0.000 0.000 0.218 38 L C 2.857 179.903 176.870 0.293 0.000 1.125 38 L CA 0.506 55.531 54.840 0.307 0.000 0.835 38 L CB -0.326 41.857 42.059 0.207 0.000 0.953 38 L HN 0.404 nan 8.230 nan 0.000 0.454 39 A N 1.058 123.972 122.820 0.157 0.000 1.902 39 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 39 A C -0.474 177.105 177.584 -0.010 0.000 1.181 39 A CA 1.190 53.268 52.037 0.067 0.000 0.623 39 A CB -1.660 17.357 19.000 0.028 0.000 0.818 39 A HN 0.291 nan 8.150 nan 0.000 0.443 40 P HA 0.123 nan 4.420 nan 0.000 0.259 40 P C -1.048 175.883 177.300 -0.614 0.000 1.480 40 P CA 0.144 63.000 63.100 -0.406 0.000 0.842 40 P CB -0.498 30.866 31.700 -0.560 0.000 1.513 41 W N -0.289 121.020 121.300 0.015 0.000 2.819 41 W HA 0.292 4.951 4.660 -0.000 0.000 0.337 41 W C 1.545 178.062 176.519 -0.004 0.000 1.077 41 W CA -0.589 56.765 57.345 0.015 0.000 1.226 41 W CB 1.167 30.642 29.460 0.026 0.000 1.419 41 W HN -0.253 nan 8.180 nan 0.000 0.502 42 S N 1.025 116.863 115.700 0.230 0.000 2.428 42 S HA 0.025 4.495 4.470 -0.000 0.000 0.230 42 S C 0.672 175.318 174.600 0.077 0.000 1.014 42 S CA 0.716 58.982 58.200 0.109 0.000 0.957 42 S CB 0.065 63.308 63.200 0.072 0.000 0.784 42 S HN 0.431 nan 8.310 nan 0.000 0.499 43 R N -0.051 120.516 120.500 0.111 0.000 2.536 43 R HA 0.601 4.941 4.340 -0.000 0.000 0.269 43 R C -2.286 174.006 176.300 -0.013 0.000 1.113 43 R CA -0.416 55.683 56.100 -0.002 0.000 0.948 43 R CB 1.684 31.906 30.300 -0.131 0.000 1.237 43 R HN 0.069 nan 8.270 nan 0.000 0.441 44 V N 4.572 124.441 119.914 -0.075 0.000 2.540 44 V HA 0.535 4.655 4.120 -0.000 0.000 0.302 44 V C -0.405 175.719 176.094 0.051 0.000 1.035 44 V CA -0.752 61.513 62.300 -0.058 0.000 0.873 44 V CB 1.800 33.610 31.823 -0.022 0.000 0.992 44 V HN 0.738 nan 8.190 nan 0.000 0.428 45 Q N 2.317 122.186 119.800 0.115 0.000 2.257 45 Q HA 0.886 5.226 4.340 -0.000 0.000 0.262 45 Q C -0.580 175.661 176.000 0.402 0.000 0.997 45 Q CA -0.760 55.230 55.803 0.311 0.000 0.873 45 Q CB 2.604 31.470 28.738 0.214 0.000 1.312 45 Q HN 0.927 nan 8.270 nan 0.000 0.450 46 A N 1.710 124.784 122.820 0.424 0.000 2.488 46 A HA 0.568 4.888 4.320 -0.000 0.000 0.298 46 A C -1.564 175.981 177.584 -0.066 0.000 1.044 46 A CA -0.663 51.422 52.037 0.079 0.000 0.693 46 A CB 1.604 20.472 19.000 -0.220 0.000 1.272 46 A HN 0.554 nan 8.150 nan 0.000 0.402 47 K N 3.069 123.245 120.400 -0.372 0.000 2.450 47 K HA 0.676 4.996 4.320 -0.000 0.000 0.257 47 K C -1.057 175.282 176.600 -0.434 0.000 0.953 47 K CA -0.453 55.385 56.287 -0.749 0.000 0.844 47 K CB 0.798 32.434 32.500 -1.440 0.000 1.103 47 K HN 0.793 nan 8.250 nan 0.000 0.429 48 I N 0.425 120.800 120.570 -0.325 0.000 2.740 48 I HA 0.611 4.781 4.170 -0.000 0.000 0.303 48 I C -0.098 175.886 176.117 -0.221 0.000 1.044 48 I CA -1.265 59.907 61.300 -0.214 0.000 1.064 48 I CB 1.995 39.920 38.000 -0.126 0.000 1.249 48 I HN 0.566 nan 8.210 nan 0.000 0.433 49 A N 3.363 126.073 122.820 -0.184 0.000 2.546 49 A HA 0.435 4.755 4.320 -0.000 0.000 0.243 49 A C 1.363 178.828 177.584 -0.197 0.000 1.063 49 A CA 0.410 52.334 52.037 -0.190 0.000 0.757 49 A CB 0.322 19.242 19.000 -0.133 0.000 0.991 49 A HN 1.183 nan 8.150 nan 0.000 0.503 50 A N 2.267 124.882 122.820 -0.342 0.000 2.070 50 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 50 A C 2.302 179.831 177.584 -0.092 0.000 1.159 50 A CA 2.055 53.830 52.037 -0.435 0.000 0.656 50 A CB -0.798 17.758 19.000 -0.739 0.000 0.800 50 A HN 1.671 nan 8.150 nan 0.000 0.453 51 S N -0.203 115.443 115.700 -0.090 0.000 2.453 51 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 51 S C 0.927 175.519 174.600 -0.014 0.000 1.005 51 S CA 0.587 58.764 58.200 -0.038 0.000 0.949 51 S CB -0.408 62.762 63.200 -0.050 0.000 0.774 51 S HN 0.461 nan 8.310 nan 0.000 0.510 52 N N 2.873 121.561 118.700 -0.019 0.000 2.807 52 N HA 0.122 4.862 4.740 -0.000 0.000 0.259 52 N C 1.036 176.551 175.510 0.008 0.000 1.149 52 N CA 0.513 53.554 53.050 -0.016 0.000 1.042 52 N CB 0.759 39.222 38.487 -0.040 0.000 1.367 52 N HN 0.577 nan 8.380 nan 0.000 0.516 53 T N -1.572 112.991 114.554 0.014 0.000 2.915 53 T HA -0.048 4.302 4.350 -0.000 0.000 0.269 53 T C 1.939 176.637 174.700 -0.003 0.000 1.071 53 T CA 1.016 63.125 62.100 0.016 0.000 1.132 53 T CB -0.264 68.613 68.868 0.015 0.000 0.878 53 T HN 0.283 nan 8.240 nan 0.000 0.479 54 G N 1.539 110.333 108.800 -0.010 0.000 2.446 54 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 54 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 54 G C 1.526 176.410 174.900 -0.027 0.000 1.168 54 G CA 0.799 45.889 45.100 -0.017 0.000 0.771 54 G HN 0.619 nan 8.290 nan 0.000 0.551 55 E N -0.354 119.824 120.200 -0.038 0.000 2.107 55 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 55 E C 2.383 178.941 176.600 -0.071 0.000 0.982 55 E CA 0.521 56.883 56.400 -0.063 0.000 0.809 55 E CB -0.152 29.501 29.700 -0.078 0.000 0.756 55 E HN 0.338 nan 8.360 nan 0.000 0.459 56 L N 1.778 122.976 121.223 -0.041 0.000 2.012 56 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 56 L C 1.467 178.311 176.870 -0.044 0.000 1.073 56 L CA 1.988 56.802 54.840 -0.044 0.000 0.748 56 L CB -0.283 41.764 42.059 -0.021 0.000 0.891 56 L HN -0.021 nan 8.230 nan 0.000 0.431 57 D N -0.310 120.073 120.400 -0.028 0.000 2.224 57 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 57 D C 2.201 178.498 176.300 -0.005 0.000 0.965 57 D CA 1.217 55.209 54.000 -0.012 0.000 0.852 57 D CB -0.123 40.673 40.800 -0.007 0.000 0.947 57 D HN 0.517 nan 8.370 nan 0.000 0.494 58 A N 0.852 123.659 122.820 -0.020 0.000 1.902 58 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 58 A C 2.330 179.905 177.584 -0.014 0.000 1.181 58 A CA 0.923 52.950 52.037 -0.016 0.000 0.623 58 A CB -0.693 18.287 19.000 -0.033 0.000 0.818 58 A HN 0.191 nan 8.150 nan 0.000 0.443 59 L N -1.111 120.067 121.223 -0.076 0.000 2.109 59 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 59 L C 2.865 179.814 176.870 0.131 0.000 1.086 59 L CA 1.168 55.927 54.840 -0.134 0.000 0.760 59 L CB -0.540 41.233 42.059 -0.477 0.000 0.910 59 L HN 0.469 nan 8.230 nan 0.000 0.437 60 Q N -0.288 119.561 119.800 0.082 0.000 2.124 60 Q HA -0.291 4.049 4.340 -0.000 0.000 0.202 60 Q C 2.158 178.233 176.000 0.124 0.000 0.977 60 Q CA 1.590 57.467 55.803 0.124 0.000 0.850 60 Q CB -0.128 28.643 28.738 0.055 0.000 0.901 60 Q HN 0.505 nan 8.270 nan 0.000 0.429 61 Q N 0.724 120.579 119.800 0.091 0.000 2.224 61 Q HA -0.118 4.222 4.340 -0.000 0.000 0.203 61 Q C 1.548 177.615 176.000 0.113 0.000 0.970 61 Q CA 0.758 56.610 55.803 0.082 0.000 0.865 61 Q CB 0.103 28.874 28.738 0.055 0.000 0.922 61 Q HN 0.369 nan 8.270 nan 0.000 0.445 62 L N -0.796 120.531 121.223 0.173 0.000 2.599 62 L HA 0.191 4.531 4.340 -0.000 0.000 0.230 62 L C 1.064 178.064 176.870 0.218 0.000 1.141 62 L CA 0.523 55.493 54.840 0.218 0.000 0.877 62 L CB 0.253 42.498 42.059 0.309 0.000 1.009 62 L HN 0.537 nan 8.230 nan 0.000 0.447 63 G N -1.112 107.809 108.800 0.201 0.000 2.163 63 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.213 63 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.213 63 G C 0.127 175.090 174.900 0.104 0.000 0.991 63 G CA -0.649 44.521 45.100 0.117 0.000 0.653 63 G HN 0.100 nan 8.290 nan 0.000 0.518 64 F N 1.796 121.795 119.950 0.082 0.000 2.444 64 F HA 0.626 5.153 4.527 -0.000 0.000 0.331 64 F C 1.056 176.900 175.800 0.074 0.000 1.167 64 F CA 0.409 58.458 58.000 0.081 0.000 1.262 64 F CB 1.505 40.533 39.000 0.045 0.000 1.196 64 F HN 0.035 nan 8.300 nan 0.000 0.583 65 S N 1.915 117.759 115.700 0.240 0.000 2.548 65 S HA 0.462 4.932 4.470 -0.000 0.000 0.286 65 S C -1.221 173.391 174.600 0.019 0.000 1.098 65 S CA -0.748 57.551 58.200 0.166 0.000 0.930 65 S CB 1.886 65.287 63.200 0.336 0.000 1.070 65 S HN 0.506 nan 8.310 nan 0.000 0.480 66 L N 3.342 124.556 121.223 -0.015 0.000 2.499 66 L HA 0.212 4.552 4.340 -0.000 0.000 0.273 66 L C 0.514 177.299 176.870 -0.141 0.000 1.195 66 L CA 0.818 55.598 54.840 -0.100 0.000 0.882 66 L CB 0.350 42.334 42.059 -0.125 0.000 1.133 66 L HN 0.577 nan 8.230 nan 0.000 0.483 67 V N 3.559 123.298 119.914 -0.292 0.000 2.690 67 V HA 0.255 4.375 4.120 -0.000 0.000 0.240 67 V C 0.306 176.301 176.094 -0.165 0.000 1.078 67 V CA 1.061 63.115 62.300 -0.409 0.000 1.102 67 V CB -0.309 30.868 31.823 -1.076 0.000 0.800 67 V HN 0.986 nan 8.190 nan 0.000 0.479 68 E N -0.961 119.199 120.200 -0.067 0.000 2.409 68 E HA 0.497 4.847 4.350 -0.000 0.000 0.280 68 E C -0.588 176.127 176.600 0.192 0.000 1.079 68 E CA -0.528 55.903 56.400 0.052 0.000 0.840 68 E CB 1.172 30.883 29.700 0.017 0.000 1.309 68 E HN 0.143 nan 8.360 nan 0.000 0.447 69 G N 0.133 109.054 108.800 0.202 0.000 2.412 69 G HA2 0.481 4.441 3.960 -0.000 0.000 0.318 69 G HA3 0.481 4.441 3.960 -0.000 0.000 0.318 69 G C -1.069 173.886 174.900 0.092 0.000 1.146 69 G CA -0.403 44.810 45.100 0.189 0.000 0.882 69 G HN 0.549 nan 8.290 nan 0.000 0.501 70 E N 0.308 120.513 120.200 0.008 0.000 2.248 70 E HA 0.526 4.876 4.350 -0.000 0.000 0.267 70 E C -1.415 175.161 176.600 -0.039 0.000 0.877 70 E CA -0.685 55.730 56.400 0.027 0.000 0.759 70 E CB 2.340 32.080 29.700 0.066 0.000 1.182 70 E HN 0.227 nan 8.360 nan 0.000 0.418 71 V N 3.370 123.284 119.914 0.000 0.000 2.448 71 V HA 0.279 4.399 4.120 -0.000 0.000 0.295 71 V C -0.650 175.448 176.094 0.008 0.000 1.025 71 V CA -0.825 61.468 62.300 -0.011 0.000 0.859 71 V CB 1.638 33.469 31.823 0.014 0.000 0.988 71 V HN 0.719 nan 8.190 nan 0.000 0.431 72 D N 3.783 124.173 120.400 -0.017 0.000 2.217 72 D HA 0.721 5.361 4.640 -0.000 0.000 0.243 72 D C -0.869 175.419 176.300 -0.020 0.000 1.054 72 D CA -0.055 53.935 54.000 -0.017 0.000 0.838 72 D CB 1.542 42.325 40.800 -0.028 0.000 1.162 72 D HN 0.312 nan 8.370 nan 0.000 0.472 73 L N 1.818 123.023 121.223 -0.030 0.000 2.283 73 L HA 0.952 5.292 4.340 -0.000 0.000 0.259 73 L C -0.501 176.339 176.870 -0.050 0.000 1.027 73 L CA -0.976 53.847 54.840 -0.029 0.000 0.828 73 L CB 2.022 44.077 42.059 -0.007 0.000 1.380 73 L HN 0.487 nan 8.230 nan 0.000 0.425 74 A N 1.171 123.972 122.820 -0.033 0.000 2.515 74 A HA 0.935 5.255 4.320 -0.000 0.000 0.298 74 A C -1.810 175.766 177.584 -0.014 0.000 1.059 74 A CA -0.390 51.630 52.037 -0.028 0.000 0.698 74 A CB 1.351 20.343 19.000 -0.013 0.000 1.289 74 A HN 0.439 nan 8.150 nan 0.000 0.404 75 L N 1.887 123.105 121.223 -0.009 0.000 2.370 75 L HA 0.672 5.012 4.340 -0.000 0.000 0.266 75 L C -2.414 174.469 176.870 0.023 0.000 1.002 75 L CA -1.716 53.129 54.840 0.009 0.000 0.818 75 L CB 1.909 43.974 42.059 0.010 0.000 1.325 75 L HN 0.457 nan 8.230 nan 0.000 0.418 76 P HA 0.216 nan 4.420 nan 0.000 0.275 76 P C -0.961 176.372 177.300 0.055 0.000 1.228 76 P CA -0.253 62.871 63.100 0.039 0.000 0.786 76 P CB 1.166 32.887 31.700 0.034 0.000 0.927 77 V N 3.429 123.389 119.914 0.078 0.000 2.483 77 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 77 V C 0.421 176.597 176.094 0.136 0.000 1.035 77 V CA -0.509 61.859 62.300 0.114 0.000 0.896 77 V CB 0.380 32.297 31.823 0.156 0.000 0.986 77 V HN 0.759 nan 8.190 nan 0.000 0.447 78 N N 2.592 121.364 118.700 0.119 0.000 3.451 78 N HA -0.140 4.600 4.740 -0.000 0.000 0.254 78 N C -0.238 175.245 175.510 -0.045 0.000 1.080 78 N CA 0.070 53.133 53.050 0.021 0.000 0.672 78 N CB -0.879 37.622 38.487 0.023 0.000 1.159 78 N HN 0.870 nan 8.380 nan 0.000 0.587 79 N N 0.296 118.861 118.700 -0.224 0.000 2.444 79 N HA 0.590 5.330 4.740 -0.000 0.000 0.255 79 N C -0.592 174.776 175.510 -0.238 0.000 1.255 79 N CA 0.004 52.852 53.050 -0.337 0.000 0.933 79 N CB 1.199 39.130 38.487 -0.927 0.000 1.143 79 N HN 0.115 nan 8.380 nan 0.000 0.453 80 V N 0.064 119.887 119.914 -0.152 0.000 3.187 80 V HA 0.179 4.299 4.120 -0.000 0.000 0.303 80 V C -0.778 175.288 176.094 -0.047 0.000 1.529 80 V CA -0.712 61.541 62.300 -0.077 0.000 1.042 80 V CB 1.517 33.318 31.823 -0.036 0.000 1.089 80 V HN 0.743 nan 8.190 nan 0.000 0.471 81 S N 2.357 118.043 115.700 -0.024 0.000 2.885 81 S HA -0.039 4.431 4.470 -0.000 0.000 0.334 81 S C -0.032 174.571 174.600 0.006 0.000 1.224 81 S CA 0.449 58.644 58.200 -0.008 0.000 1.080 81 S CB -0.597 62.602 63.200 -0.001 0.000 0.801 81 S HN 0.848 nan 8.310 nan 0.000 0.510 82 D N 3.862 124.268 120.400 0.010 0.000 2.479 82 D HA -0.026 4.614 4.640 -0.000 0.000 0.257 82 D C 1.372 177.691 176.300 0.031 0.000 1.230 82 D CA 0.622 54.638 54.000 0.027 0.000 0.912 82 D CB 0.611 41.427 40.800 0.027 0.000 1.130 82 D HN 0.612 nan 8.370 nan 0.000 0.515 83 S N 2.785 118.510 115.700 0.042 0.000 2.481 83 S HA 0.053 4.523 4.470 -0.000 0.000 0.231 83 S C 1.770 176.395 174.600 0.041 0.000 0.996 83 S CA 0.528 58.752 58.200 0.041 0.000 0.942 83 S CB -0.104 63.125 63.200 0.050 0.000 0.768 83 S HN 0.874 nan 8.310 nan 0.000 0.520 84 G N 1.000 109.828 108.800 0.046 0.000 2.179 84 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.260 84 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.260 84 G C 0.324 175.257 174.900 0.055 0.000 0.977 84 G CA 0.084 45.211 45.100 0.046 0.000 0.641 84 G HN 1.336 nan 8.290 nan 0.000 0.533 85 A N -0.582 122.277 122.820 0.065 0.000 2.547 85 A HA 0.593 4.913 4.320 -0.000 0.000 0.233 85 A C 0.942 178.575 177.584 0.081 0.000 1.067 85 A CA 0.858 52.940 52.037 0.075 0.000 0.763 85 A CB 0.418 19.469 19.000 0.086 0.000 1.007 85 A HN 1.965 nan 8.150 nan 0.000 0.506 86 V N 0.203 120.164 119.914 0.079 0.000 2.960 86 V HA 0.703 4.823 4.120 -0.000 0.000 0.315 86 V C 0.088 176.233 176.094 0.086 0.000 1.087 86 V CA -1.034 61.313 62.300 0.078 0.000 0.982 86 V CB 1.383 33.242 31.823 0.061 0.000 1.039 86 V HN 0.686 nan 8.190 nan 0.000 0.437 87 V N 2.881 122.849 119.914 0.090 0.000 2.521 87 V HA 0.492 4.612 4.120 -0.000 0.000 0.286 87 V C 1.159 177.286 176.094 0.055 0.000 1.034 87 V CA 0.564 62.917 62.300 0.088 0.000 1.045 87 V CB 0.687 32.572 31.823 0.103 0.000 0.974 87 V HN 1.331 nan 8.190 nan 0.000 0.480 88 A N 6.254 129.097 122.820 0.039 0.000 2.462 88 A HA 0.436 4.756 4.320 -0.000 0.000 0.243 88 A C 0.182 177.769 177.584 0.006 0.000 1.076 88 A CA -0.202 51.846 52.037 0.018 0.000 0.773 88 A CB 0.227 19.227 19.000 -0.000 0.000 1.010 88 A HN 0.782 nan 8.150 nan 0.000 0.493 89 Q N 0.580 120.382 119.800 0.003 0.000 2.333 89 Q HA 0.247 4.587 4.340 -0.000 0.000 0.266 89 Q C 0.505 176.497 176.000 -0.013 0.000 1.053 89 Q CA -0.623 55.179 55.803 -0.001 0.000 0.890 89 Q CB 0.982 29.725 28.738 0.007 0.000 1.337 89 Q HN 0.870 nan 8.270 nan 0.000 0.474 90 E N 0.064 120.255 120.200 -0.014 0.000 2.160 90 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 90 E C 1.481 178.073 176.600 -0.014 0.000 0.991 90 E CA 2.000 58.389 56.400 -0.019 0.000 0.810 90 E CB 0.147 29.837 29.700 -0.016 0.000 0.742 90 E HN 0.772 nan 8.360 nan 0.000 0.466 91 T N -1.025 113.525 114.554 -0.007 0.000 3.007 91 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 91 T C 1.069 175.765 174.700 -0.006 0.000 1.107 91 T CA 1.004 63.101 62.100 -0.004 0.000 1.118 91 T CB -0.025 68.844 68.868 0.001 0.000 0.889 91 T HN 0.029 nan 8.240 nan 0.000 0.506 92 D N 0.804 121.198 120.400 -0.010 0.000 2.355 92 D HA 0.202 4.842 4.640 -0.000 0.000 0.218 92 D C 1.879 178.160 176.300 -0.032 0.000 1.004 92 D CA 0.163 54.154 54.000 -0.016 0.000 0.880 92 D CB -0.008 40.785 40.800 -0.013 0.000 0.911 92 D HN 0.439 nan 8.370 nan 0.000 0.528 93 I N 1.569 122.120 120.570 -0.031 0.000 2.163 93 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 93 I C -0.568 175.531 176.117 -0.030 0.000 1.085 93 I CA 1.242 62.519 61.300 -0.039 0.000 1.347 93 I CB -1.314 36.665 38.000 -0.034 0.000 1.044 93 I HN -0.031 nan 8.210 nan 0.000 0.408 94 P HA -0.222 nan 4.420 nan 0.000 0.215 94 P C 1.469 178.764 177.300 -0.009 0.000 1.157 94 P CA 2.067 65.164 63.100 -0.006 0.000 0.874 94 P CB -0.038 31.662 31.700 -0.000 0.000 0.790 95 A N -1.022 121.789 122.820 -0.016 0.000 1.898 95 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 95 A C 2.223 179.776 177.584 -0.052 0.000 1.181 95 A CA 1.334 53.361 52.037 -0.016 0.000 0.620 95 A CB -1.600 17.397 19.000 -0.006 0.000 0.819 95 A HN 0.102 nan 8.150 nan 0.000 0.442 96 L N -1.095 120.069 121.223 -0.099 0.000 2.093 96 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 96 L C 2.844 179.621 176.870 -0.153 0.000 1.085 96 L CA 1.255 55.960 54.840 -0.224 0.000 0.755 96 L CB -0.440 41.470 42.059 -0.248 0.000 0.904 96 L HN 0.339 nan 8.230 nan 0.000 0.435 97 R N -0.499 119.966 120.500 -0.058 0.000 2.081 97 R HA -0.219 4.121 4.340 -0.000 0.000 0.235 97 R C 2.331 178.660 176.300 0.048 0.000 1.131 97 R CA 1.443 57.550 56.100 0.011 0.000 0.960 97 R CB -0.274 30.041 30.300 0.026 0.000 0.856 97 R HN 0.230 nan 8.270 nan 0.000 0.436 98 Q N 0.937 120.755 119.800 0.031 0.000 2.050 98 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 98 Q C 1.981 178.023 176.000 0.069 0.000 0.980 98 Q CA 1.521 57.355 55.803 0.052 0.000 0.840 98 Q CB -0.193 28.566 28.738 0.036 0.000 0.898 98 Q HN 0.302 nan 8.270 nan 0.000 0.424 99 L N -0.557 120.692 121.223 0.044 0.000 2.017 99 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 99 L C 2.351 179.337 176.870 0.193 0.000 1.073 99 L CA 1.236 56.136 54.840 0.100 0.000 0.745 99 L CB -0.695 41.417 42.059 0.088 0.000 0.894 99 L HN 0.290 nan 8.230 nan 0.000 0.432 100 A N -0.100 122.828 122.820 0.180 0.000 1.930 100 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 100 A C 2.516 180.364 177.584 0.440 0.000 1.175 100 A CA 1.765 54.059 52.037 0.428 0.000 0.627 100 A CB -0.690 18.492 19.000 0.304 0.000 0.815 100 A HN 0.521 nan 8.150 nan 0.000 0.443 101 S N 0.152 116.029 115.700 0.294 0.000 2.399 101 S HA 0.037 4.507 4.470 -0.000 0.000 0.231 101 S C 2.005 176.743 174.600 0.231 0.000 1.022 101 S CA 1.348 59.724 58.200 0.293 0.000 0.983 101 S CB -0.521 62.812 63.200 0.222 0.000 0.803 101 S HN 0.827 nan 8.310 nan 0.000 0.480 102 A N 1.925 124.844 122.820 0.165 0.000 1.874 102 A HA 0.535 4.855 4.320 -0.000 0.000 0.214 102 A C 2.523 180.123 177.584 0.026 0.000 1.189 102 A CA 1.268 53.362 52.037 0.094 0.000 0.615 102 A CB -1.392 17.649 19.000 0.069 0.000 0.830 102 A HN 0.845 nan 8.150 nan 0.000 0.443 103 A N -1.446 121.364 122.820 -0.018 0.000 1.969 103 A HA 0.138 4.458 4.320 -0.000 0.000 0.218 103 A C 1.118 178.348 177.584 -0.591 0.000 1.169 103 A CA 1.005 52.849 52.037 -0.323 0.000 0.635 103 A CB -0.496 18.240 19.000 -0.439 0.000 0.810 103 A HN 0.464 nan 8.150 nan 0.000 0.445 104 F N -1.180 118.737 119.950 -0.054 0.000 2.855 104 F HA 0.472 4.999 4.527 -0.000 0.000 0.317 104 F C 1.769 177.511 175.800 -0.097 0.000 1.169 104 F CA -0.079 57.773 58.000 -0.247 0.000 1.299 104 F CB 0.021 38.608 39.000 -0.687 0.000 0.962 104 F HN 0.187 nan 8.300 nan 0.000 0.506 105 A N -0.869 122.013 122.820 0.103 0.000 1.969 105 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 105 A C 1.565 179.235 177.584 0.144 0.000 1.169 105 A CA 1.128 53.260 52.037 0.158 0.000 0.635 105 A CB -0.132 18.934 19.000 0.110 0.000 0.810 105 A HN 0.175 nan 8.150 nan 0.000 0.445 106 Q N 1.041 120.886 119.800 0.075 0.000 2.901 106 Q HA 0.276 4.616 4.340 -0.000 0.000 0.265 106 Q C -0.152 175.885 176.000 0.063 0.000 1.263 106 Q CA 0.106 55.950 55.803 0.069 0.000 1.088 106 Q CB 0.312 29.069 28.738 0.032 0.000 1.339 106 Q HN 0.671 nan 8.270 nan 0.000 0.546 107 S N -0.340 115.429 115.700 0.114 0.000 2.801 107 S HA 0.472 4.942 4.470 -0.000 0.000 0.312 107 S C 0.924 175.519 174.600 -0.008 0.000 1.112 107 S CA -0.865 57.387 58.200 0.088 0.000 0.943 107 S CB 1.161 64.538 63.200 0.295 0.000 1.269 107 S HN 0.567 nan 8.310 nan 0.000 0.558 108 R N -0.699 119.671 120.500 -0.217 0.000 2.339 108 R HA 0.127 4.467 4.340 -0.000 0.000 0.199 108 R C -0.144 175.828 176.300 -0.546 0.000 1.018 108 R CA 0.878 56.692 56.100 -0.477 0.000 1.036 108 R CB -0.778 29.029 30.300 -0.822 0.000 0.899 108 R HN 0.528 nan 8.270 nan 0.000 0.473 109 F N 2.305 122.204 119.950 -0.086 0.000 2.639 109 F HA 0.260 4.787 4.527 0.000 0.000 0.300 109 F C 0.570 176.424 175.800 0.089 0.000 1.109 109 F CA -1.020 56.864 58.000 -0.193 0.000 1.335 109 F CB 0.027 38.755 39.000 -0.454 0.000 1.014 109 F HN -0.007 nan 8.300 nan 0.000 0.537 110 R N 0.802 121.466 120.500 0.274 0.000 2.738 110 R HA 0.590 4.930 4.340 -0.000 0.000 0.268 110 R C 0.320 176.805 176.300 0.308 0.000 1.062 110 R CA -0.367 55.891 56.100 0.262 0.000 1.158 110 R CB 0.341 30.758 30.300 0.195 0.000 1.046 110 R HN 0.066 nan 8.270 nan 0.000 0.493 111 A N 2.660 125.599 122.820 0.200 0.000 2.483 111 A HA 0.158 4.478 4.320 -0.000 0.000 0.238 111 A C -1.420 176.197 177.584 0.055 0.000 1.070 111 A CA -1.166 50.938 52.037 0.112 0.000 0.770 111 A CB -0.179 18.857 19.000 0.060 0.000 1.008 111 A HN 0.848 nan 8.150 nan 0.000 0.497 112 P HA 0.050 nan 4.420 nan 0.000 0.257 112 P C 0.395 177.541 177.300 -0.256 0.000 1.281 112 P CA 0.269 63.238 63.100 -0.218 0.000 0.826 112 P CB 0.023 31.509 31.700 -0.357 0.000 1.237 113 W N -0.442 120.908 121.300 0.083 0.000 2.418 113 W HA -0.008 4.652 4.660 -0.000 0.000 0.292 113 W C 0.785 177.196 176.519 -0.180 0.000 1.213 113 W CA 0.433 57.819 57.345 0.067 0.000 1.283 113 W CB -0.508 29.162 29.460 0.349 0.000 1.119 113 W HN -0.116 nan 8.180 nan 0.000 0.542 114 Y N -1.116 119.299 120.300 0.193 0.000 2.633 114 Y HA 0.584 5.134 4.550 -0.000 0.000 0.339 114 Y C 0.584 176.494 175.900 0.017 0.000 1.045 114 Y CA -2.227 55.891 58.100 0.031 0.000 1.098 114 Y CB 0.393 38.802 38.460 -0.084 0.000 1.296 114 Y HN -0.274 nan 8.280 nan 0.000 0.494 115 A N 1.853 124.753 122.820 0.134 0.000 2.555 115 A HA 0.138 4.458 4.320 -0.000 0.000 0.233 115 A C -1.786 175.873 177.584 0.126 0.000 1.060 115 A CA -0.738 51.358 52.037 0.098 0.000 0.759 115 A CB -0.462 18.590 19.000 0.088 0.000 0.995 115 A HN 0.662 nan 8.150 nan 0.000 0.506 116 P HA -0.160 nan 4.420 nan 0.000 0.217 116 P C 0.582 177.961 177.300 0.131 0.000 1.148 116 P CA 1.737 64.899 63.100 0.104 0.000 0.828 116 P CB 0.062 31.805 31.700 0.071 0.000 0.783 117 D N -1.414 119.064 120.400 0.130 0.000 2.339 117 D HA 0.087 4.727 4.640 -0.000 0.000 0.217 117 D C 1.604 178.034 176.300 0.217 0.000 1.050 117 D CA 0.355 54.446 54.000 0.153 0.000 0.856 117 D CB -0.760 40.108 40.800 0.115 0.000 0.922 117 D HN 0.043 nan 8.370 nan 0.000 0.518 118 A N 0.767 123.724 122.820 0.228 0.000 1.883 118 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 118 A C 2.347 180.187 177.584 0.426 0.000 1.186 118 A CA 2.074 54.294 52.037 0.306 0.000 0.624 118 A CB -1.003 18.017 19.000 0.034 0.000 0.822 118 A HN 0.309 nan 8.150 nan 0.000 0.444 119 S N -0.772 115.147 115.700 0.366 0.000 2.356 119 S HA -0.032 4.438 4.470 -0.000 0.000 0.223 119 S C 2.079 177.034 174.600 0.592 0.000 1.032 119 S CA 1.773 60.276 58.200 0.505 0.000 1.005 119 S CB -0.816 62.657 63.200 0.455 0.000 0.867 119 S HN 0.728 nan 8.310 nan 0.000 0.449 120 G N 1.628 110.686 108.800 0.430 0.000 2.476 120 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 120 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 120 G C 1.604 176.732 174.900 0.381 0.000 1.164 120 G CA 0.736 46.064 45.100 0.379 0.000 0.768 120 G HN 0.536 nan 8.290 nan 0.000 0.560 121 R N -0.788 119.936 120.500 0.373 0.000 2.083 121 R HA -0.078 4.262 4.340 -0.000 0.000 0.237 121 R C 2.359 178.970 176.300 0.519 0.000 1.137 121 R CA 1.473 57.811 56.100 0.397 0.000 0.951 121 R CB -0.658 29.834 30.300 0.320 0.000 0.851 121 R HN 0.436 nan 8.270 nan 0.000 0.434 122 F N 0.422 120.594 119.950 0.369 0.000 2.095 122 F HA -0.257 4.270 4.527 0.000 0.000 0.298 122 F C 1.748 177.426 175.800 -0.204 0.000 1.104 122 F CA 1.542 59.519 58.000 -0.039 0.000 1.232 122 F CB -0.217 38.593 39.000 -0.317 0.000 0.987 122 F HN -0.048 nan 8.300 nan 0.000 0.475 123 Y N -0.082 120.387 120.300 0.281 0.000 2.337 123 Y HA 0.044 4.594 4.550 -0.000 0.000 0.293 123 Y C 2.479 178.441 175.900 0.103 0.000 1.123 123 Y CA 0.815 58.994 58.100 0.132 0.000 1.201 123 Y CB -1.183 37.397 38.460 0.201 0.000 1.011 123 Y HN 0.150 nan 8.280 nan 0.000 0.545 124 A N -0.231 122.739 122.820 0.251 0.000 1.902 124 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 124 A C 2.114 179.740 177.584 0.071 0.000 1.181 124 A CA 1.915 54.046 52.037 0.157 0.000 0.623 124 A CB -0.622 18.478 19.000 0.166 0.000 0.818 124 A HN 0.368 nan 8.150 nan 0.000 0.443 125 Q N -1.105 118.714 119.800 0.031 0.000 2.079 125 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 125 Q C 1.876 177.766 176.000 -0.183 0.000 0.974 125 Q CA 1.577 57.336 55.803 -0.073 0.000 0.840 125 Q CB -0.432 28.213 28.738 -0.155 0.000 0.898 125 Q HN 0.787 nan 8.270 nan 0.000 0.430 126 W N 0.085 121.108 121.300 -0.462 0.000 2.333 126 W HA -0.232 4.428 4.660 0.000 0.000 0.316 126 W C 1.786 178.167 176.519 -0.230 0.000 1.215 126 W CA 1.538 58.618 57.345 -0.441 0.000 1.278 126 W CB -0.549 28.610 29.460 -0.500 0.000 1.154 126 W HN 0.300 nan 8.180 nan 0.000 0.486 127 I N 1.367 122.020 120.570 0.138 0.000 2.315 127 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 127 I C 2.513 178.584 176.117 -0.078 0.000 1.117 127 I CA 2.201 63.534 61.300 0.055 0.000 1.404 127 I CB -0.851 37.166 38.000 0.029 0.000 1.071 127 I HN 0.085 nan 8.210 nan 0.000 0.419 128 E N 0.063 120.215 120.200 -0.080 0.000 2.077 128 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 128 E C 1.906 178.411 176.600 -0.158 0.000 0.989 128 E CA 1.437 57.778 56.400 -0.098 0.000 0.800 128 E CB -0.100 29.565 29.700 -0.059 0.000 0.746 128 E HN 0.453 nan 8.360 nan 0.000 0.452 129 N N 0.499 119.069 118.700 -0.217 0.000 2.149 129 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 129 N C 1.568 176.833 175.510 -0.408 0.000 1.019 129 N CA 1.409 54.290 53.050 -0.281 0.000 0.857 129 N CB -0.479 37.785 38.487 -0.372 0.000 0.997 129 N HN 0.308 nan 8.380 nan 0.000 0.426 130 A N 0.443 122.974 122.820 -0.482 0.000 1.898 130 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 130 A C 2.471 179.796 177.584 -0.430 0.000 1.181 130 A CA 1.166 52.781 52.037 -0.703 0.000 0.620 130 A CB -0.725 18.039 19.000 -0.394 0.000 0.819 130 A HN 0.094 nan 8.150 nan 0.000 0.442 131 V N 0.358 120.125 119.914 -0.245 0.000 2.332 131 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 131 V C 1.903 177.908 176.094 -0.149 0.000 1.055 131 V CA 2.019 64.226 62.300 -0.154 0.000 1.038 131 V CB -0.823 30.939 31.823 -0.101 0.000 0.651 131 V HN 0.522 nan 8.190 nan 0.000 0.450 132 R N 0.456 120.856 120.500 -0.165 0.000 3.192 132 R HA 0.244 4.584 4.340 -0.000 0.000 0.264 132 R C 1.033 177.239 176.300 -0.158 0.000 1.464 132 R CA 0.253 56.275 56.100 -0.130 0.000 1.309 132 R CB -0.174 30.064 30.300 -0.103 0.000 1.283 132 R HN 0.550 nan 8.270 nan 0.000 0.584 133 G N 0.410 109.078 108.800 -0.219 0.000 3.086 133 G HA2 0.193 4.153 3.960 -0.000 0.000 0.159 133 G HA3 0.193 4.153 3.960 -0.000 0.000 0.159 133 G C 0.178 175.003 174.900 -0.124 0.000 1.654 133 G CA 0.321 45.286 45.100 -0.225 0.000 1.078 133 G HN 0.303 nan 8.290 nan 0.000 0.558 134 T N -3.603 110.884 114.554 -0.111 0.000 2.762 134 T HA 0.395 4.745 4.350 -0.000 0.000 0.301 134 T C 0.951 175.578 174.700 -0.121 0.000 1.299 134 T CA 0.138 62.113 62.100 -0.209 0.000 1.005 134 T CB 0.910 69.532 68.868 -0.410 0.000 1.377 134 T HN 0.782 nan 8.240 nan 0.000 0.504 135 F N 0.160 120.161 119.950 0.085 0.000 2.373 135 F HA 0.187 4.714 4.527 -0.000 0.000 0.300 135 F C 1.040 176.935 175.800 0.158 0.000 1.080 135 F CA 0.834 58.886 58.000 0.088 0.000 1.417 135 F CB -0.858 38.148 39.000 0.011 0.000 1.070 135 F HN 0.393 nan 8.300 nan 0.000 0.546 136 D N -0.911 119.520 120.400 0.051 0.000 2.462 136 D HA 0.081 4.721 4.640 -0.000 0.000 0.221 136 D C -0.536 176.035 176.300 0.451 0.000 1.173 136 D CA 0.237 54.426 54.000 0.315 0.000 0.831 136 D CB -0.317 40.564 40.800 0.135 0.000 1.001 136 D HN 0.572 nan 8.370 nan 0.000 0.499 137 H N 0.444 119.635 119.070 0.202 0.000 3.287 137 H HA 0.229 4.785 4.556 -0.000 0.000 0.329 137 H C -1.227 174.102 175.328 0.002 0.000 1.130 137 H CA -0.269 55.797 56.048 0.030 0.000 1.593 137 H CB 0.655 30.358 29.762 -0.098 0.000 1.916 137 H HN -0.114 nan 8.280 nan 0.000 0.503 138 Q N 2.637 122.386 119.800 -0.085 0.000 2.456 138 Q HA 0.332 4.672 4.340 -0.000 0.000 0.283 138 Q C -1.214 174.668 176.000 -0.196 0.000 1.084 138 Q CA -0.909 54.822 55.803 -0.119 0.000 0.801 138 Q CB 3.404 32.219 28.738 0.128 0.000 1.434 138 Q HN 0.530 nan 8.270 nan 0.000 0.419 139 C N 2.660 121.885 119.300 -0.125 0.000 2.281 139 C HA 0.641 5.101 4.460 -0.000 0.000 0.325 139 C C -0.715 174.275 174.990 -0.000 0.000 1.282 139 C CA -0.372 58.613 59.018 -0.055 0.000 1.640 139 C CB -0.953 26.763 27.740 -0.040 0.000 2.288 139 C HN 0.630 nan 8.230 nan 0.000 0.507 140 L N 7.039 128.272 121.223 0.017 0.000 2.325 140 L HA 0.648 4.988 4.340 -0.000 0.000 0.278 140 L C -0.158 176.774 176.870 0.103 0.000 1.023 140 L CA -0.512 54.364 54.840 0.059 0.000 0.811 140 L CB 1.352 43.441 42.059 0.050 0.000 1.249 140 L HN 0.528 nan 8.230 nan 0.000 0.431 141 I N 3.132 123.763 120.570 0.102 0.000 2.509 141 I HA 0.396 4.566 4.170 -0.000 0.000 0.293 141 I C -0.634 175.539 176.117 0.093 0.000 1.020 141 I CA -0.566 60.806 61.300 0.120 0.000 1.088 141 I CB 2.400 40.461 38.000 0.102 0.000 1.267 141 I HN 0.392 nan 8.210 nan 0.000 0.430 142 L N 6.279 127.556 121.223 0.091 0.000 2.295 142 L HA 0.533 4.873 4.340 -0.000 0.000 0.285 142 L C -0.043 176.867 176.870 0.066 0.000 1.035 142 L CA -0.573 54.307 54.840 0.067 0.000 0.806 142 L CB 1.153 43.243 42.059 0.052 0.000 1.214 142 L HN 0.505 nan 8.230 nan 0.000 0.426 143 R N 1.563 122.095 120.500 0.054 0.000 2.668 143 R HA 0.721 5.061 4.340 -0.000 0.000 0.279 143 R C -0.261 176.062 176.300 0.039 0.000 0.976 143 R CA -0.693 55.436 56.100 0.048 0.000 0.978 143 R CB 1.891 32.217 30.300 0.044 0.000 1.133 143 R HN 0.724 nan 8.270 nan 0.000 0.484 144 A N 1.071 123.912 122.820 0.036 0.000 2.280 144 A HA 0.438 4.758 4.320 -0.000 0.000 0.268 144 A C 1.126 178.726 177.584 0.025 0.000 1.111 144 A CA 0.313 52.367 52.037 0.028 0.000 0.814 144 A CB 0.255 19.271 19.000 0.026 0.000 1.093 144 A HN 0.879 nan 8.150 nan 0.000 0.498 145 A N -0.001 122.831 122.820 0.021 0.000 2.019 145 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 145 A C 2.248 179.843 177.584 0.019 0.000 1.164 145 A CA 2.301 54.350 52.037 0.019 0.000 0.644 145 A CB -1.166 17.843 19.000 0.016 0.000 0.805 145 A HN 1.639 nan 8.150 nan 0.000 0.449 146 S N -1.807 113.904 115.700 0.019 0.000 2.469 146 S HA 0.249 4.719 4.470 -0.000 0.000 0.238 146 S C 1.633 176.245 174.600 0.021 0.000 0.998 146 S CA 1.330 59.541 58.200 0.019 0.000 0.957 146 S CB -0.522 62.690 63.200 0.019 0.000 0.764 146 S HN 1.930 nan 8.310 nan 0.000 0.514 147 G N 0.773 109.587 108.800 0.024 0.000 2.217 147 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.246 147 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.246 147 G C -0.363 174.556 174.900 0.031 0.000 0.990 147 G CA 0.033 45.149 45.100 0.026 0.000 0.627 147 G HN 0.567 nan 8.290 nan 0.000 0.522 148 D N 0.511 120.930 120.400 0.031 0.000 2.400 148 D HA 0.333 4.973 4.640 -0.000 0.000 0.238 148 D C 1.248 177.578 176.300 0.049 0.000 1.157 148 D CA 0.028 54.050 54.000 0.037 0.000 0.889 148 D CB 0.546 41.367 40.800 0.035 0.000 1.199 148 D HN 0.378 nan 8.370 nan 0.000 0.436 149 I N 1.978 122.585 120.570 0.061 0.000 2.517 149 I HA 0.007 4.177 4.170 -0.000 0.000 0.285 149 I C 1.926 178.101 176.117 0.096 0.000 1.106 149 I CA 0.154 61.509 61.300 0.091 0.000 1.402 149 I CB 0.693 38.762 38.000 0.115 0.000 1.399 149 I HN 0.306 nan 8.210 nan 0.000 0.535 150 R N 4.914 125.465 120.500 0.085 0.000 2.128 150 R HA 0.222 4.562 4.340 -0.000 0.000 0.211 150 R C 0.634 176.971 176.300 0.062 0.000 1.067 150 R CA 0.665 56.802 56.100 0.062 0.000 1.010 150 R CB 0.417 30.742 30.300 0.042 0.000 0.922 150 R HN 0.840 nan 8.270 nan 0.000 0.457 151 G N -0.871 107.983 108.800 0.089 0.000 2.576 151 G HA2 0.412 4.372 3.960 -0.000 0.000 0.290 151 G HA3 0.412 4.372 3.960 -0.000 0.000 0.290 151 G C -2.002 172.974 174.900 0.127 0.000 1.442 151 G CA -0.710 44.405 45.100 0.025 0.000 0.792 151 G HN 0.206 nan 8.290 nan 0.000 0.491 152 Y N -2.218 118.120 120.300 0.063 0.000 2.571 152 Y HA 0.827 5.377 4.550 0.000 0.000 0.341 152 Y C -1.231 174.710 175.900 0.068 0.000 1.076 152 Y CA -1.788 56.349 58.100 0.061 0.000 1.029 152 Y CB 1.957 40.459 38.460 0.069 0.000 1.308 152 Y HN 0.846 nan 8.280 nan 0.000 0.461 153 V N 2.587 122.588 119.914 0.145 0.000 2.733 153 V HA 0.718 4.838 4.120 -0.000 0.000 0.306 153 V C -0.957 175.164 176.094 0.045 0.000 1.084 153 V CA -0.207 62.133 62.300 0.068 0.000 0.905 153 V CB 1.967 33.791 31.823 0.002 0.000 1.010 153 V HN 1.218 nan 8.190 nan 0.000 0.424 154 S N 7.178 122.915 115.700 0.061 0.000 2.525 154 S HA 0.886 5.356 4.470 -0.000 0.000 0.290 154 S C -0.914 173.614 174.600 -0.120 0.000 1.152 154 S CA -0.625 57.571 58.200 -0.007 0.000 1.072 154 S CB 1.535 64.819 63.200 0.140 0.000 1.027 154 S HN 0.706 nan 8.310 nan 0.000 0.500 155 L N 2.132 123.153 121.223 -0.336 0.000 2.388 155 L HA 0.696 5.036 4.340 -0.000 0.000 0.264 155 L C -0.026 176.582 176.870 -0.437 0.000 0.998 155 L CA -0.531 53.941 54.840 -0.614 0.000 0.817 155 L CB 2.284 43.410 42.059 -1.555 0.000 1.338 155 L HN 0.801 nan 8.230 nan 0.000 0.414 156 R N 1.537 121.906 120.500 -0.219 0.000 2.651 156 R HA 0.297 4.637 4.340 -0.000 0.000 0.278 156 R C -1.104 175.330 176.300 0.223 0.000 1.010 156 R CA -0.718 55.406 56.100 0.041 0.000 0.896 156 R CB 2.088 32.336 30.300 -0.087 0.000 1.211 156 R HN 0.738 nan 8.270 nan 0.000 0.456 157 E N 3.971 124.390 120.200 0.365 0.000 2.376 157 E HA -0.009 4.341 4.350 -0.000 0.000 0.266 157 E C 0.018 176.681 176.600 0.105 0.000 1.009 157 E CA 0.051 56.599 56.400 0.247 0.000 0.902 157 E CB 0.763 30.582 29.700 0.199 0.000 0.972 157 E HN 0.574 nan 8.360 nan 0.000 0.439 158 L N 3.590 124.864 121.223 0.085 0.000 2.286 158 L HA 0.127 4.467 4.340 -0.000 0.000 0.203 158 L C 0.531 177.419 176.870 0.030 0.000 1.068 158 L CA 0.340 55.203 54.840 0.040 0.000 0.811 158 L CB -0.258 41.823 42.059 0.036 0.000 0.989 158 L HN 0.670 nan 8.230 nan 0.000 0.467 159 N N -2.595 116.128 118.700 0.039 0.000 3.496 159 N HA 0.175 4.915 4.740 -0.000 0.000 0.331 159 N C 0.179 175.703 175.510 0.025 0.000 1.532 159 N CA -0.003 53.062 53.050 0.025 0.000 0.863 159 N CB 0.412 38.908 38.487 0.015 0.000 1.927 159 N HN -0.187 nan 8.380 nan 0.000 0.529 160 A N -0.978 121.850 122.820 0.012 0.000 2.015 160 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 160 A C 1.593 179.177 177.584 0.000 0.000 1.163 160 A CA 2.594 54.632 52.037 0.003 0.000 0.646 160 A CB -1.301 17.697 19.000 -0.005 0.000 0.806 160 A HN 0.895 nan 8.150 nan 0.000 0.448 161 T N -4.033 110.527 114.554 0.009 0.000 2.990 161 T HA 0.231 4.581 4.350 -0.000 0.000 0.250 161 T C -0.309 174.409 174.700 0.029 0.000 1.041 161 T CA 0.112 62.219 62.100 0.011 0.000 1.010 161 T CB 0.130 69.003 68.868 0.008 0.000 1.003 161 T HN 0.169 nan 8.240 nan 0.000 0.499 162 D N 1.244 121.669 120.400 0.041 0.000 2.481 162 D HA 0.760 5.400 4.640 -0.000 0.000 0.244 162 D C -0.799 175.560 176.300 0.099 0.000 1.057 162 D CA -0.436 53.599 54.000 0.058 0.000 0.848 162 D CB 1.918 42.743 40.800 0.041 0.000 1.388 162 D HN 0.423 nan 8.370 nan 0.000 0.475 163 A N 1.681 124.581 122.820 0.133 0.000 2.350 163 A HA 0.843 5.162 4.320 -0.000 0.000 0.318 163 A C -0.580 177.067 177.584 0.105 0.000 1.132 163 A CA -0.766 51.390 52.037 0.199 0.000 0.811 163 A CB 1.471 20.701 19.000 0.384 0.000 1.313 163 A HN 0.453 nan 8.150 nan 0.000 0.454 164 R N 1.188 121.730 120.500 0.070 0.000 2.575 164 R HA 0.595 4.935 4.340 -0.000 0.000 0.293 164 R C -1.536 174.750 176.300 -0.024 0.000 0.983 164 R CA -0.592 55.517 56.100 0.016 0.000 0.887 164 R CB 1.052 31.367 30.300 0.025 0.000 1.184 164 R HN 0.696 nan 8.270 nan 0.000 0.445 165 I N 4.249 124.790 120.570 -0.049 0.000 2.471 165 I HA 0.110 4.280 4.170 -0.000 0.000 0.286 165 I C 1.277 177.391 176.117 -0.005 0.000 1.079 165 I CA 0.256 61.522 61.300 -0.057 0.000 1.398 165 I CB 1.612 39.558 38.000 -0.089 0.000 1.403 165 I HN 0.920 nan 8.210 nan 0.000 0.530 166 G N 7.117 115.952 108.800 0.059 0.000 2.655 166 G HA2 0.218 4.178 3.960 -0.000 0.000 0.217 166 G HA3 0.218 4.178 3.960 -0.000 0.000 0.217 166 G C 0.410 175.274 174.900 -0.060 0.000 1.279 166 G CA -0.074 45.099 45.100 0.121 0.000 0.870 166 G HN 0.385 nan 8.290 nan 0.000 0.560 167 L N 0.363 121.583 121.223 -0.006 0.000 2.334 167 L HA 0.709 5.049 4.340 -0.000 0.000 0.276 167 L C -1.073 175.873 176.870 0.125 0.000 1.014 167 L CA -0.584 54.220 54.840 -0.060 0.000 0.815 167 L CB 2.281 44.256 42.059 -0.140 0.000 1.268 167 L HN 0.185 nan 8.230 nan 0.000 0.428 168 L N 3.007 124.358 121.223 0.214 0.000 2.476 168 L HA 0.890 5.230 4.340 -0.000 0.000 0.269 168 L C -1.279 175.595 176.870 0.006 0.000 0.965 168 L CA -0.068 54.820 54.840 0.079 0.000 0.845 168 L CB 1.696 43.825 42.059 0.116 0.000 1.259 168 L HN 0.792 nan 8.230 nan 0.000 0.403 169 A N 3.289 125.889 122.820 -0.367 0.000 2.566 169 A HA 0.903 5.223 4.320 -0.000 0.000 0.297 169 A C -0.536 176.749 177.584 -0.497 0.000 1.059 169 A CA 0.037 51.810 52.037 -0.441 0.000 0.691 169 A CB 1.954 20.681 19.000 -0.455 0.000 1.282 169 A HN 1.166 nan 8.150 nan 0.000 0.401 170 G N 1.108 109.754 108.800 -0.256 0.000 1.873 170 G HA2 0.384 4.344 3.960 -0.000 0.000 0.199 170 G HA3 0.384 4.344 3.960 -0.000 0.000 0.199 170 G C -0.559 174.286 174.900 -0.092 0.000 1.821 170 G CA -0.603 44.409 45.100 -0.147 0.000 0.955 170 G HN 1.015 nan 8.290 nan 0.000 0.616 171 R N 1.361 121.820 120.500 -0.069 0.000 2.504 171 R HA 0.389 4.729 4.340 -0.000 0.000 0.291 171 R C 1.573 177.848 176.300 -0.041 0.000 0.974 171 R CA 1.961 58.027 56.100 -0.057 0.000 1.077 171 R CB 0.111 30.386 30.300 -0.042 0.000 0.926 171 R HN 2.043 nan 8.270 nan 0.000 0.407 172 G N 2.288 111.063 108.800 -0.043 0.000 2.162 172 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 172 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 172 G C 0.351 175.236 174.900 -0.025 0.000 0.976 172 G CA 0.318 45.400 45.100 -0.031 0.000 0.655 172 G HN 0.841 nan 8.290 nan 0.000 0.533 173 A N -0.183 122.617 122.820 -0.033 0.000 2.571 173 A HA 0.691 5.011 4.320 -0.000 0.000 0.274 173 A C 2.157 179.728 177.584 -0.021 0.000 1.196 173 A CA 1.202 53.226 52.037 -0.022 0.000 0.957 173 A CB -0.147 18.840 19.000 -0.022 0.000 1.150 173 A HN 1.438 nan 8.150 nan 0.000 0.539 174 G N 0.705 109.487 108.800 -0.030 0.000 2.476 174 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.218 174 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.218 174 G C 1.701 176.611 174.900 0.016 0.000 1.164 174 G CA 1.489 46.578 45.100 -0.017 0.000 0.768 174 G HN 0.777 nan 8.290 nan 0.000 0.560 175 A N 1.475 124.301 122.820 0.010 0.000 1.877 175 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 175 A C 2.253 179.854 177.584 0.029 0.000 1.186 175 A CA 2.045 54.095 52.037 0.023 0.000 0.620 175 A CB -0.422 18.585 19.000 0.012 0.000 0.822 175 A HN 0.538 nan 8.150 nan 0.000 0.443 176 E N 0.171 120.384 120.200 0.021 0.000 2.208 176 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 176 E C 1.942 178.563 176.600 0.034 0.000 0.988 176 E CA 0.962 57.377 56.400 0.026 0.000 0.828 176 E CB -0.452 29.262 29.700 0.022 0.000 0.763 176 E HN 0.633 nan 8.360 nan 0.000 0.478 177 L N 0.158 121.398 121.223 0.029 0.000 2.093 177 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 177 L C 2.686 179.585 176.870 0.050 0.000 1.085 177 L CA 0.881 55.740 54.840 0.031 0.000 0.755 177 L CB -0.319 41.745 42.059 0.009 0.000 0.904 177 L HN 0.148 nan 8.230 nan 0.000 0.435 178 M N -0.120 119.520 119.600 0.065 0.000 2.117 178 M HA -0.214 4.266 4.480 -0.000 0.000 0.262 178 M C 2.208 178.547 176.300 0.064 0.000 1.065 178 M CA 1.824 57.169 55.300 0.074 0.000 1.114 178 M CB -0.369 32.291 32.600 0.100 0.000 1.361 178 M HN 0.132 nan 8.290 nan 0.000 0.408 179 Q N -1.163 118.671 119.800 0.057 0.000 2.061 179 Q HA -0.178 4.161 4.340 -0.000 0.000 0.204 179 Q C 1.926 177.971 176.000 0.075 0.000 0.984 179 Q CA 2.371 58.207 55.803 0.054 0.000 0.846 179 Q CB -0.574 28.189 28.738 0.041 0.000 0.902 179 Q HN 0.540 nan 8.270 nan 0.000 0.421 180 T N 0.923 115.524 114.554 0.077 0.000 2.665 180 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 180 T C 1.895 176.681 174.700 0.143 0.000 1.035 180 T CA 1.458 63.620 62.100 0.103 0.000 1.151 180 T CB -0.411 68.504 68.868 0.078 0.000 0.862 180 T HN 0.448 nan 8.240 nan 0.000 0.438 181 A N 0.963 123.845 122.820 0.102 0.000 1.902 181 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 181 A C 2.335 180.034 177.584 0.193 0.000 1.181 181 A CA 1.235 53.338 52.037 0.110 0.000 0.623 181 A CB -0.856 18.166 19.000 0.035 0.000 0.818 181 A HN 0.474 nan 8.150 nan 0.000 0.443 182 L N -0.144 121.165 121.223 0.143 0.000 2.046 182 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 182 L C 2.379 179.368 176.870 0.198 0.000 1.077 182 L CA 1.287 56.217 54.840 0.150 0.000 0.747 182 L CB -0.711 41.402 42.059 0.091 0.000 0.896 182 L HN 0.362 nan 8.230 nan 0.000 0.432 183 N N -0.602 118.205 118.700 0.179 0.000 2.061 183 N HA -0.264 4.475 4.740 -0.000 0.000 0.193 183 N C 1.463 177.136 175.510 0.271 0.000 1.030 183 N CA 1.612 54.775 53.050 0.188 0.000 0.856 183 N CB -0.610 37.968 38.487 0.152 0.000 1.023 183 N HN 0.432 nan 8.380 nan 0.000 0.424 184 W N 1.734 123.094 121.300 0.100 0.000 2.355 184 W HA -0.084 4.576 4.660 -0.000 0.000 0.309 184 W C 2.401 178.979 176.519 0.098 0.000 1.206 184 W CA 2.346 59.748 57.345 0.095 0.000 1.284 184 W CB -0.335 29.174 29.460 0.083 0.000 1.145 184 W HN 0.108 nan 8.180 nan 0.000 0.502 185 A N -0.917 122.178 122.820 0.458 0.000 1.902 185 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 185 A C 1.803 179.454 177.584 0.112 0.000 1.181 185 A CA 1.695 53.903 52.037 0.286 0.000 0.623 185 A CB -1.551 17.624 19.000 0.291 0.000 0.818 185 A HN 0.593 nan 8.150 nan 0.000 0.443 186 Y N 0.567 120.893 120.300 0.044 0.000 2.181 186 Y HA -0.070 4.479 4.550 -0.000 0.000 0.288 186 Y C 2.602 178.473 175.900 -0.049 0.000 1.146 186 Y CA 1.319 59.422 58.100 0.004 0.000 1.164 186 Y CB -0.399 38.073 38.460 0.020 0.000 0.982 186 Y HN 0.309 nan 8.280 nan 0.000 0.515 187 A N 0.471 123.304 122.820 0.021 0.000 2.032 187 A HA -0.208 4.112 4.320 -0.000 0.000 0.221 187 A C 2.043 179.473 177.584 -0.256 0.000 1.165 187 A CA 1.863 53.830 52.037 -0.117 0.000 0.645 187 A CB -0.539 18.398 19.000 -0.104 0.000 0.807 187 A HN 0.564 nan 8.150 nan 0.000 0.453 188 R N -1.561 118.761 120.500 -0.296 0.000 2.388 188 R HA 0.287 4.627 4.340 -0.000 0.000 0.247 188 R C 1.043 177.214 176.300 -0.216 0.000 0.931 188 R CA 0.465 56.391 56.100 -0.290 0.000 1.082 188 R CB 0.036 30.103 30.300 -0.389 0.000 1.135 188 R HN 0.607 nan 8.270 nan 0.000 0.525 189 G N 1.797 110.440 108.800 -0.262 0.000 2.198 189 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 189 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 189 G C -0.269 174.552 174.900 -0.131 0.000 1.025 189 G CA 0.106 45.066 45.100 -0.234 0.000 0.769 189 G HN 0.064 nan 8.290 nan 0.000 0.507 190 K N 0.174 120.525 120.400 -0.082 0.000 2.144 190 K HA 0.550 4.870 4.320 -0.000 0.000 0.270 190 K C 1.610 178.223 176.600 0.023 0.000 1.005 190 K CA 0.176 56.460 56.287 -0.005 0.000 0.932 190 K CB 1.258 33.790 32.500 0.053 0.000 1.021 190 K HN 0.375 nan 8.250 nan 0.000 0.462 191 T N -2.621 111.951 114.554 0.029 0.000 3.037 191 T HA 0.093 4.443 4.350 -0.000 0.000 0.252 191 T C 0.430 175.162 174.700 0.053 0.000 1.073 191 T CA 0.263 62.388 62.100 0.042 0.000 1.091 191 T CB 0.235 69.118 68.868 0.025 0.000 0.935 191 T HN 0.378 nan 8.240 nan 0.000 0.488 192 T N 2.092 116.677 114.554 0.052 0.000 2.921 192 T HA 0.662 5.012 4.350 -0.000 0.000 0.297 192 T C -1.790 172.944 174.700 0.056 0.000 1.013 192 T CA -0.648 61.479 62.100 0.045 0.000 0.990 192 T CB 2.171 71.056 68.868 0.029 0.000 1.023 192 T HN 0.224 nan 8.240 nan 0.000 0.447 193 L N 3.633 124.883 121.223 0.045 0.000 2.341 193 L HA 0.687 5.027 4.340 -0.000 0.000 0.278 193 L C -0.615 176.251 176.870 -0.008 0.000 1.005 193 L CA -0.381 54.482 54.840 0.039 0.000 0.818 193 L CB 1.143 43.231 42.059 0.048 0.000 1.259 193 L HN 0.553 nan 8.230 nan 0.000 0.418 194 R N 3.533 124.022 120.500 -0.018 0.000 2.732 194 R HA 0.887 5.227 4.340 -0.000 0.000 0.278 194 R C -1.637 174.604 176.300 -0.098 0.000 0.976 194 R CA -1.072 54.998 56.100 -0.050 0.000 0.963 194 R CB 2.498 32.785 30.300 -0.022 0.000 1.150 194 R HN 0.461 nan 8.270 nan 0.000 0.478 195 V N 0.953 120.779 119.914 -0.147 0.000 2.789 195 V HA 0.613 4.733 4.120 -0.000 0.000 0.300 195 V C -1.459 174.547 176.094 -0.147 0.000 1.184 195 V CA -0.431 61.741 62.300 -0.213 0.000 0.930 195 V CB 1.865 33.396 31.823 -0.487 0.000 1.041 195 V HN 0.969 nan 8.190 nan 0.000 0.430 196 A N 4.214 126.999 122.820 -0.058 0.000 2.306 196 A HA 0.966 5.286 4.320 -0.000 0.000 0.330 196 A C -0.101 177.532 177.584 0.082 0.000 1.146 196 A CA -0.029 52.016 52.037 0.013 0.000 0.827 196 A CB 1.968 20.983 19.000 0.027 0.000 1.178 196 A HN 1.242 nan 8.150 nan 0.000 0.490 197 T N 0.040 114.668 114.554 0.123 0.000 2.816 197 T HA 0.434 4.784 4.350 -0.000 0.000 0.299 197 T C -0.862 173.898 174.700 0.100 0.000 1.230 197 T CA -0.493 61.698 62.100 0.152 0.000 1.007 197 T CB 1.089 70.106 68.868 0.249 0.000 1.289 197 T HN 0.728 nan 8.240 nan 0.000 0.508 198 Q N 1.516 121.365 119.800 0.081 0.000 2.392 198 Q HA 0.205 4.544 4.340 -0.000 0.000 0.262 198 Q C 1.077 177.106 176.000 0.049 0.000 1.003 198 Q CA -0.282 55.559 55.803 0.062 0.000 0.888 198 Q CB 0.800 29.564 28.738 0.043 0.000 1.260 198 Q HN 0.684 nan 8.270 nan 0.000 0.435 199 M N 1.977 121.607 119.600 0.049 0.000 2.202 199 M HA -0.076 4.404 4.480 -0.000 0.000 0.262 199 M C 1.443 177.760 176.300 0.030 0.000 1.063 199 M CA 2.351 57.675 55.300 0.040 0.000 1.097 199 M CB -0.428 32.207 32.600 0.059 0.000 1.382 199 M HN 0.772 nan 8.290 nan 0.000 0.413 200 G N -0.244 108.572 108.800 0.027 0.000 2.598 200 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.215 200 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.215 200 G C 0.698 175.594 174.900 -0.006 0.000 1.131 200 G CA 0.128 45.236 45.100 0.012 0.000 0.785 200 G HN 0.499 nan 8.290 nan 0.000 0.539 201 N N 1.482 120.177 118.700 -0.009 0.000 3.124 201 N HA 0.048 4.788 4.740 -0.000 0.000 0.284 201 N C 1.891 177.368 175.510 -0.055 0.000 1.209 201 N CA 0.433 53.462 53.050 -0.036 0.000 1.149 201 N CB 0.342 38.810 38.487 -0.031 0.000 1.434 201 N HN 0.172 nan 8.380 nan 0.000 0.529 202 T N -1.491 113.033 114.554 -0.050 0.000 2.833 202 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 202 T C 1.812 176.459 174.700 -0.088 0.000 1.054 202 T CA 1.007 63.075 62.100 -0.054 0.000 1.135 202 T CB -0.102 68.744 68.868 -0.037 0.000 0.869 202 T HN 0.249 nan 8.240 nan 0.000 0.466 203 A N 1.901 124.659 122.820 -0.104 0.000 1.902 203 A HA 0.322 4.642 4.320 -0.000 0.000 0.217 203 A C 2.807 180.259 177.584 -0.221 0.000 1.181 203 A CA 1.825 53.782 52.037 -0.133 0.000 0.623 203 A CB -1.355 17.573 19.000 -0.120 0.000 0.818 203 A HN 0.722 nan 8.150 nan 0.000 0.443 204 A N -0.271 122.382 122.820 -0.278 0.000 1.872 204 A HA 0.034 4.354 4.320 -0.000 0.000 0.214 204 A C 2.157 179.341 177.584 -0.667 0.000 1.187 204 A CA 1.331 53.025 52.037 -0.571 0.000 0.614 204 A CB -0.646 18.083 19.000 -0.452 0.000 0.826 204 A HN 0.450 nan 8.150 nan 0.000 0.442 205 L N -0.461 120.602 121.223 -0.267 0.000 2.013 205 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 205 L C 2.639 179.454 176.870 -0.093 0.000 1.073 205 L CA 2.072 56.858 54.840 -0.090 0.000 0.753 205 L CB -0.501 41.545 42.059 -0.021 0.000 0.890 205 L HN 0.365 nan 8.230 nan 0.000 0.432 206 K N -0.466 119.864 120.400 -0.116 0.000 2.026 206 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 206 K C 2.295 178.846 176.600 -0.081 0.000 1.048 206 K CA 1.333 57.575 56.287 -0.077 0.000 0.929 206 K CB -0.152 32.304 32.500 -0.074 0.000 0.713 206 K HN 0.238 nan 8.250 nan 0.000 0.439 207 R N -0.271 120.127 120.500 -0.169 0.000 2.073 207 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 207 R C 2.337 178.633 176.300 -0.006 0.000 1.134 207 R CA 1.586 57.604 56.100 -0.137 0.000 0.952 207 R CB -0.316 29.842 30.300 -0.238 0.000 0.850 207 R HN 0.228 nan 8.270 nan 0.000 0.433 208 Y N 0.745 121.042 120.300 -0.005 0.000 2.145 208 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 208 Y C 2.213 178.114 175.900 0.001 0.000 1.145 208 Y CA 0.577 58.678 58.100 0.000 0.000 1.148 208 Y CB -0.724 37.737 38.460 0.002 0.000 0.981 208 Y HN 0.004 nan 8.280 nan 0.000 0.507 209 I N -0.152 120.509 120.570 0.153 0.000 2.226 209 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 209 I C 2.364 178.514 176.117 0.055 0.000 1.100 209 I CA 1.415 62.764 61.300 0.082 0.000 1.374 209 I CB -0.513 37.517 38.000 0.051 0.000 1.057 209 I HN 0.241 nan 8.210 nan 0.000 0.413 210 Q N 0.104 119.928 119.800 0.041 0.000 2.152 210 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 210 Q C 2.171 178.195 176.000 0.040 0.000 0.985 210 Q CA 1.798 57.618 55.803 0.028 0.000 0.863 210 Q CB -0.078 28.668 28.738 0.012 0.000 0.904 210 Q HN 0.403 nan 8.270 nan 0.000 0.422 211 S N -1.434 114.305 115.700 0.066 0.000 2.607 211 S HA 0.101 4.571 4.470 -0.000 0.000 0.224 211 S C 1.032 175.664 174.600 0.054 0.000 0.969 211 S CA 0.653 58.892 58.200 0.066 0.000 0.927 211 S CB 0.550 63.809 63.200 0.098 0.000 0.772 211 S HN 0.659 nan 8.310 nan 0.000 0.533 212 G N 0.745 109.576 108.800 0.051 0.000 2.168 212 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.197 212 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.197 212 G C 0.116 175.039 174.900 0.038 0.000 0.997 212 G CA -0.249 44.874 45.100 0.038 0.000 0.658 212 G HN 0.750 nan 8.290 nan 0.000 0.513 213 A N -0.302 122.551 122.820 0.054 0.000 2.386 213 A HA 0.692 5.012 4.320 -0.000 0.000 0.248 213 A C 0.363 177.970 177.584 0.039 0.000 1.082 213 A CA 0.447 52.510 52.037 0.043 0.000 0.789 213 A CB 0.628 19.664 19.000 0.060 0.000 1.025 213 A HN 0.557 nan 8.150 nan 0.000 0.490 214 N N -0.224 118.490 118.700 0.023 0.000 2.455 214 N HA 0.425 5.165 4.740 -0.000 0.000 0.278 214 N C -1.189 174.327 175.510 0.011 0.000 1.291 214 N CA -0.541 52.520 53.050 0.019 0.000 0.780 214 N CB 1.909 40.402 38.487 0.011 0.000 1.520 214 N HN 0.305 nan 8.380 nan 0.000 0.486 215 V N 2.597 122.516 119.914 0.007 0.000 2.585 215 V HA 0.096 4.216 4.120 -0.000 0.000 0.296 215 V C 1.342 177.428 176.094 -0.013 0.000 1.035 215 V CA 0.338 62.637 62.300 -0.003 0.000 1.084 215 V CB 0.933 32.751 31.823 -0.008 0.000 0.953 215 V HN 0.638 nan 8.190 nan 0.000 0.483 216 E N 2.318 122.505 120.200 -0.021 0.000 2.206 216 E HA 0.122 4.472 4.350 -0.000 0.000 0.195 216 E C 0.620 177.196 176.600 -0.040 0.000 0.935 216 E CA 0.795 57.178 56.400 -0.027 0.000 0.875 216 E CB 0.826 30.511 29.700 -0.026 0.000 0.841 216 E HN 0.820 nan 8.360 nan 0.000 0.477 217 S N -0.243 115.427 115.700 -0.050 0.000 2.588 217 S HA 0.547 5.017 4.470 -0.000 0.000 0.269 217 S C -0.470 174.073 174.600 -0.095 0.000 1.157 217 S CA -0.820 57.335 58.200 -0.075 0.000 0.824 217 S CB 2.072 65.223 63.200 -0.081 0.000 1.126 217 S HN 0.021 nan 8.310 nan 0.000 0.464 218 T N -1.503 112.968 114.554 -0.139 0.000 2.909 218 T HA 0.923 5.273 4.350 -0.000 0.000 0.299 218 T C -0.478 174.042 174.700 -0.300 0.000 1.073 218 T CA -0.582 61.399 62.100 -0.199 0.000 0.999 218 T CB 1.367 70.114 68.868 -0.203 0.000 1.098 218 T HN 1.804 nan 8.240 nan 0.000 0.477 219 A N 1.394 123.984 122.820 -0.383 0.000 2.587 219 A HA 0.778 5.098 4.320 -0.000 0.000 0.293 219 A C -2.109 175.140 177.584 -0.558 0.000 1.087 219 A CA -1.012 50.755 52.037 -0.450 0.000 0.692 219 A CB 1.246 20.026 19.000 -0.368 0.000 1.291 219 A HN 0.764 nan 8.150 nan 0.000 0.407 220 Y N -0.771 119.405 120.300 -0.207 0.000 2.393 220 Y HA 0.527 5.077 4.550 -0.000 0.000 0.341 220 Y C -0.657 175.092 175.900 -0.252 0.000 0.988 220 Y CA -0.735 57.269 58.100 -0.159 0.000 1.078 220 Y CB 1.450 39.844 38.460 -0.111 0.000 1.203 220 Y HN 0.705 nan 8.280 nan 0.000 0.453 221 W N 4.925 126.237 121.300 0.020 0.000 2.338 221 W HA 0.679 5.339 4.660 -0.000 0.000 0.307 221 W C -1.030 175.380 176.519 -0.181 0.000 1.167 221 W CA -0.354 56.935 57.345 -0.093 0.000 1.208 221 W CB 0.840 30.171 29.460 -0.215 0.000 1.228 221 W HN 0.222 nan 8.180 nan 0.000 0.499 222 L N 4.597 125.923 121.223 0.171 0.000 2.365 222 L HA 0.528 4.868 4.340 -0.000 0.000 0.273 222 L C -0.894 176.219 176.870 0.404 0.000 1.000 222 L CA -1.366 53.541 54.840 0.112 0.000 0.819 222 L CB 1.169 43.310 42.059 0.136 0.000 1.284 222 L HN 0.238 nan 8.230 nan 0.000 0.418 223 Y N 1.161 121.398 120.300 -0.105 0.000 2.562 223 Y HA 0.691 5.241 4.550 -0.000 0.000 0.343 223 Y C -0.074 175.626 175.900 -0.334 0.000 1.025 223 Y CA -1.346 56.599 58.100 -0.259 0.000 1.082 223 Y CB 2.088 40.044 38.460 -0.840 0.000 1.264 223 Y HN 0.532 nan 8.280 nan 0.000 0.478 224 R N 0.000 120.329 120.500 -0.285 0.000 2.786 224 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 224 R CA 0.000 55.895 56.100 -0.341 0.000 0.921 224 R CB 0.000 29.646 30.300 -1.090 0.000 0.687 224 R HN 0.000 nan 8.270 nan 0.000 0.535