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 2dg0_1_I DATA FIRST_RESID 6 DATA SEQUENCE QDLPTLFYSG KSNSAVPIIS ESELQTITAE PWLEISKKGL QLEGLNFDRQ DATA SEQUENCE GQLFLLDVFE GNIFKINPET KEIKRPFVSH KANPAAIKIH KDGRLFVCYL DATA SEQUENCE GDFKSTGGIF AATENGDNLQ DIIEDLSTAY CIDDXVFDSK GGFYFTDFRG DATA SEQUENCE YSTNPLGGVY YVSPDFRTVT PIIQNISVAN GIALSTDEKV LWVTETTANR DATA SEQUENCE LHRIALEDDG VTIQPFGATI PYYFTGHEGP DSCCIDSDDN LYVAXYGQGR DATA SEQUENCE VLVFNKRGYP IGQILIPGRD EGHXLRSTHP QFIPGTNQLI ICSNDIEXGG DATA SEQUENCE GSXLYTVNGF AKGHQSFQF 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.020 176.000 0.033 0.000 1.003 6 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 6 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 7 D N 1.155 121.575 120.400 0.033 0.000 2.384 7 D HA 0.192 4.832 4.640 0.000 0.000 0.222 7 D C 0.347 176.663 176.300 0.028 0.000 0.976 7 D CA 0.577 54.597 54.000 0.033 0.000 0.915 7 D CB -0.081 40.739 40.800 0.033 0.000 0.896 7 D HN 0.171 nan 8.370 nan 0.000 0.523 8 L N 2.067 123.299 121.223 0.016 0.000 2.426 8 L HA 0.199 4.539 4.340 0.000 0.000 0.271 8 L C -1.849 175.006 176.870 -0.025 0.000 1.169 8 L CA -1.796 53.042 54.840 -0.003 0.000 0.836 8 L CB 0.245 42.290 42.059 -0.023 0.000 1.112 8 L HN -0.154 nan 8.230 nan 0.000 0.465 9 P HA 0.055 nan 4.420 nan 0.000 0.264 9 P C -0.740 176.478 177.300 -0.138 0.000 1.193 9 P CA 0.030 63.102 63.100 -0.048 0.000 0.763 9 P CB 0.671 32.348 31.700 -0.037 0.000 0.810 10 T N 3.253 117.682 114.554 -0.209 0.000 2.907 10 T HA 0.479 4.829 4.350 0.000 0.000 0.292 10 T C -0.026 174.252 174.700 -0.703 0.000 1.043 10 T CA -0.581 61.219 62.100 -0.501 0.000 1.003 10 T CB 1.059 69.498 68.868 -0.715 0.000 1.084 10 T HN 0.190 nan 8.240 nan 0.000 0.483 11 L N 2.838 123.549 121.223 -0.853 0.000 2.275 11 L HA 0.575 4.915 4.340 0.000 0.000 0.288 11 L C -1.014 175.202 176.870 -1.090 0.000 1.046 11 L CA -0.577 53.674 54.840 -0.982 0.000 0.805 11 L CB 0.455 41.622 42.059 -1.486 0.000 1.193 11 L HN 0.544 nan 8.230 nan 0.000 0.426 12 F N 1.051 120.798 119.950 -0.338 0.000 2.556 12 F HA 0.341 4.868 4.527 0.000 0.000 0.327 12 F C -0.065 175.796 175.800 0.101 0.000 1.059 12 F CA -0.601 57.330 58.000 -0.115 0.000 0.953 12 F CB 1.013 39.999 39.000 -0.023 0.000 1.227 12 F HN 0.197 nan 8.300 nan 0.000 0.478 13 Y N 1.342 121.918 120.300 0.461 0.000 2.724 13 Y HA 0.260 4.810 4.550 0.000 0.000 0.354 13 Y C 0.453 176.472 175.900 0.200 0.000 1.270 13 Y CA -0.488 57.797 58.100 0.308 0.000 1.902 13 Y CB -0.344 38.236 38.460 0.200 0.000 1.981 13 Y HN 0.450 nan 8.280 nan 0.000 0.428 14 S N -0.534 115.358 115.700 0.319 0.000 2.600 14 S HA 0.861 5.331 4.470 0.000 0.000 0.300 14 S C 0.605 175.290 174.600 0.142 0.000 1.087 14 S CA -0.346 57.965 58.200 0.184 0.000 0.965 14 S CB 1.849 65.127 63.200 0.130 0.000 1.089 14 S HN 0.815 nan 8.310 nan 0.000 0.496 15 G N 2.492 111.345 108.800 0.087 0.000 2.614 15 G HA2 -0.316 3.644 3.960 0.000 0.000 0.303 15 G HA3 -0.316 3.644 3.960 0.000 0.000 0.303 15 G C 0.577 175.511 174.900 0.058 0.000 1.270 15 G CA 0.491 45.627 45.100 0.062 0.000 0.988 15 G HN 0.758 nan 8.290 nan 0.000 0.551 16 K N 0.545 120.973 120.400 0.047 0.000 2.442 16 K HA 0.035 4.355 4.320 0.000 0.000 0.198 16 K C 2.754 179.374 176.600 0.034 0.000 1.044 16 K CA 1.303 57.606 56.287 0.028 0.000 0.948 16 K CB -0.383 32.132 32.500 0.025 0.000 0.762 16 K HN 0.328 nan 8.250 nan 0.000 0.472 17 S N 0.989 116.738 115.700 0.082 0.000 2.515 17 S HA -0.038 4.432 4.470 0.000 0.000 0.231 17 S C 1.457 176.128 174.600 0.119 0.000 0.987 17 S CA 0.461 58.719 58.200 0.097 0.000 0.936 17 S CB -0.101 63.243 63.200 0.241 0.000 0.766 17 S HN 0.432 nan 8.310 nan 0.000 0.528 18 N N 0.805 119.574 118.700 0.114 0.000 2.236 18 N HA 0.094 4.834 4.740 0.000 0.000 0.196 18 N C 0.228 175.716 175.510 -0.036 0.000 1.114 18 N CA -0.123 52.969 53.050 0.070 0.000 0.859 18 N CB 0.291 38.831 38.487 0.088 0.000 0.982 18 N HN 0.171 nan 8.380 nan 0.000 0.493 19 S N -0.527 115.147 115.700 -0.044 0.000 2.584 19 S HA 0.410 4.880 4.470 0.000 0.000 0.273 19 S C 1.178 175.693 174.600 -0.141 0.000 1.311 19 S CA -0.260 57.886 58.200 -0.090 0.000 1.034 19 S CB 1.607 64.754 63.200 -0.088 0.000 0.939 19 S HN 0.292 nan 8.310 nan 0.000 0.513 20 A N 3.080 125.800 122.820 -0.166 0.000 1.929 20 A HA 0.126 4.446 4.320 0.000 0.000 0.216 20 A C 1.060 178.412 177.584 -0.387 0.000 1.176 20 A CA 1.421 53.341 52.037 -0.195 0.000 0.628 20 A CB -0.457 18.455 19.000 -0.147 0.000 0.816 20 A HN 1.530 nan 8.150 nan 0.000 0.444 21 V N -2.640 116.965 119.914 -0.516 0.000 2.468 21 V HA 0.330 4.450 4.120 0.000 0.000 0.256 21 V C -2.969 172.732 176.094 -0.655 0.000 0.998 21 V CA -2.117 59.525 62.300 -1.098 0.000 1.114 21 V CB 0.365 31.741 31.823 -0.744 0.000 1.378 21 V HN 0.258 nan 8.190 nan 0.000 0.573 22 P HA 0.283 nan 4.420 nan 0.000 0.268 22 P C -0.254 177.087 177.300 0.068 0.000 1.204 22 P CA 0.359 63.405 63.100 -0.089 0.000 0.768 22 P CB 1.489 33.172 31.700 -0.030 0.000 0.842 23 I N 5.456 126.062 120.570 0.060 0.000 2.306 23 I HA 0.438 4.608 4.170 0.000 0.000 0.288 23 I C 0.605 176.772 176.117 0.083 0.000 1.036 23 I CA -0.302 61.061 61.300 0.104 0.000 1.221 23 I CB 0.393 38.434 38.000 0.068 0.000 1.385 23 I HN 0.344 nan 8.210 nan 0.000 0.472 24 I N 3.770 124.403 120.570 0.105 0.000 2.908 24 I HA 0.339 4.509 4.170 0.000 0.000 0.300 24 I C -0.836 175.335 176.117 0.091 0.000 1.385 24 I CA -0.131 61.215 61.300 0.078 0.000 1.004 24 I CB 2.339 40.376 38.000 0.062 0.000 1.309 24 I HN 0.345 nan 8.210 nan 0.000 0.449 25 S N 3.579 119.320 115.700 0.069 0.000 2.654 25 S HA 0.303 4.773 4.470 0.000 0.000 0.283 25 S C 0.735 175.377 174.600 0.069 0.000 1.180 25 S CA -0.659 57.585 58.200 0.074 0.000 1.021 25 S CB 1.701 64.932 63.200 0.052 0.000 1.018 25 S HN 0.692 nan 8.310 nan 0.000 0.532 26 E N 1.407 121.660 120.200 0.088 0.000 2.130 26 E HA -0.180 4.170 4.350 0.000 0.000 0.196 26 E C 1.977 178.602 176.600 0.042 0.000 0.998 26 E CA 1.614 58.057 56.400 0.071 0.000 0.806 26 E CB -0.231 29.534 29.700 0.108 0.000 0.738 26 E HN 0.718 nan 8.360 nan 0.000 0.459 27 S N 0.682 116.407 115.700 0.042 0.000 2.469 27 S HA -0.134 4.336 4.470 0.000 0.000 0.238 27 S C 1.465 176.079 174.600 0.024 0.000 0.998 27 S CA 1.013 59.231 58.200 0.029 0.000 0.957 27 S CB -0.038 63.179 63.200 0.028 0.000 0.764 27 S HN 0.173 nan 8.310 nan 0.000 0.514 28 E N 0.397 120.613 120.200 0.027 0.000 2.498 28 E HA 0.391 4.741 4.350 0.000 0.000 0.203 28 E C -0.118 176.496 176.600 0.022 0.000 1.013 28 E CA -0.273 56.142 56.400 0.024 0.000 0.927 28 E CB 0.170 29.887 29.700 0.027 0.000 1.012 28 E HN 0.498 nan 8.360 nan 0.000 0.482 29 L N 1.889 123.121 121.223 0.015 0.000 2.483 29 L HA 0.009 4.349 4.340 0.000 0.000 0.276 29 L C 0.802 177.681 176.870 0.015 0.000 1.213 29 L CA 0.026 54.870 54.840 0.006 0.000 0.843 29 L CB 0.351 42.394 42.059 -0.026 0.000 1.107 29 L HN 0.192 nan 8.230 nan 0.000 0.487 30 Q N 2.175 121.996 119.800 0.034 0.000 2.239 30 Q HA 0.045 4.385 4.340 0.000 0.000 0.286 30 Q C -1.024 174.980 176.000 0.007 0.000 1.102 30 Q CA 0.268 56.096 55.803 0.041 0.000 0.936 30 Q CB 0.458 29.247 28.738 0.084 0.000 1.127 30 Q HN 0.602 nan 8.270 nan 0.000 0.380 31 T N 5.861 120.414 114.554 -0.001 0.000 2.887 31 T HA 0.685 5.035 4.350 0.000 0.000 0.288 31 T C -0.330 174.354 174.700 -0.026 0.000 1.021 31 T CA -0.667 61.421 62.100 -0.020 0.000 1.000 31 T CB 0.867 69.728 68.868 -0.013 0.000 1.034 31 T HN 0.659 nan 8.240 nan 0.000 0.467 32 I N -1.441 119.101 120.570 -0.045 0.000 2.994 32 I HA 0.743 4.913 4.170 0.000 0.000 0.306 32 I C -0.966 175.124 176.117 -0.046 0.000 1.195 32 I CA -0.987 60.286 61.300 -0.045 0.000 1.001 32 I CB 2.578 40.534 38.000 -0.073 0.000 1.244 32 I HN 0.363 nan 8.210 nan 0.000 0.437 33 T N 3.113 117.647 114.554 -0.034 0.000 2.770 33 T HA 0.656 5.006 4.350 0.000 0.000 0.283 33 T C 0.209 174.895 174.700 -0.023 0.000 0.988 33 T CA -0.348 61.731 62.100 -0.035 0.000 0.957 33 T CB 1.348 70.204 68.868 -0.020 0.000 0.930 33 T HN 0.827 nan 8.240 nan 0.000 0.443 34 A N 3.677 126.476 122.820 -0.036 0.000 2.466 34 A HA 0.385 4.705 4.320 0.000 0.000 0.238 34 A C 0.323 177.984 177.584 0.128 0.000 1.074 34 A CA -0.215 51.835 52.037 0.022 0.000 0.774 34 A CB 0.215 19.220 19.000 0.009 0.000 1.015 34 A HN 0.833 nan 8.150 nan 0.000 0.498 35 E N 1.079 121.382 120.200 0.171 0.000 2.212 35 E HA 0.392 4.742 4.350 0.000 0.000 0.270 35 E C -2.594 174.152 176.600 0.243 0.000 0.956 35 E CA -2.008 54.508 56.400 0.194 0.000 0.825 35 E CB 1.193 30.960 29.700 0.112 0.000 1.167 35 E HN 0.396 nan 8.360 nan 0.000 0.400 36 P HA -0.090 nan 4.420 nan 0.000 0.265 36 P C -0.794 176.525 177.300 0.032 0.000 1.193 36 P CA 0.349 63.385 63.100 -0.107 0.000 0.765 36 P CB 0.427 32.068 31.700 -0.099 0.000 0.823 37 W N 5.145 126.306 121.300 -0.233 0.000 3.298 37 W HA 0.364 5.024 4.660 0.000 0.000 0.239 37 W C -0.986 175.449 176.519 -0.140 0.000 1.082 37 W CA 0.460 57.724 57.345 -0.136 0.000 1.711 37 W CB 0.712 30.115 29.460 -0.095 0.000 0.944 37 W HN 0.117 nan 8.180 nan 0.000 0.712 38 L N 2.533 123.660 121.223 -0.160 0.000 2.710 38 L HA 0.261 4.601 4.340 0.000 0.000 0.262 38 L C -1.125 175.613 176.870 -0.219 0.000 0.940 38 L CA -0.255 54.390 54.840 -0.325 0.000 0.944 38 L CB 1.440 43.166 42.059 -0.555 0.000 1.348 38 L HN -0.002 nan 8.230 nan 0.000 0.425 39 E N 4.336 124.408 120.200 -0.214 0.000 2.290 39 E HA 0.169 4.519 4.350 0.000 0.000 0.277 39 E C 0.502 176.996 176.600 -0.177 0.000 1.035 39 E CA -0.534 55.758 56.400 -0.180 0.000 0.873 39 E CB 1.000 30.613 29.700 -0.145 0.000 1.029 39 E HN 0.593 nan 8.360 nan 0.000 0.419 40 I N 2.251 122.706 120.570 -0.192 0.000 2.852 40 I HA 0.011 4.181 4.170 0.000 0.000 0.264 40 I C 0.949 176.961 176.117 -0.174 0.000 1.179 40 I CA 0.710 61.858 61.300 -0.253 0.000 1.480 40 I CB -0.310 37.441 38.000 -0.414 0.000 1.111 40 I HN 0.371 nan 8.210 nan 0.000 0.441 41 S N -0.350 115.280 115.700 -0.117 0.000 2.586 41 S HA 0.254 4.724 4.470 0.000 0.000 0.277 41 S C 0.280 174.858 174.600 -0.036 0.000 1.131 41 S CA -0.628 57.540 58.200 -0.054 0.000 0.848 41 S CB 1.145 64.332 63.200 -0.021 0.000 1.091 41 S HN -0.024 nan 8.310 nan 0.000 0.453 42 K N 1.488 121.879 120.400 -0.016 0.000 2.365 42 K HA 0.148 4.468 4.320 0.000 0.000 0.197 42 K C 0.703 177.310 176.600 0.012 0.000 1.042 42 K CA 0.318 56.600 56.287 -0.007 0.000 0.987 42 K CB -0.234 32.263 32.500 -0.004 0.000 0.779 42 K HN 0.442 nan 8.250 nan 0.000 0.484 43 K N 0.970 121.382 120.400 0.020 0.000 2.154 43 K HA 0.197 4.517 4.320 0.000 0.000 0.264 43 K C -0.043 176.585 176.600 0.046 0.000 1.008 43 K CA -0.176 56.135 56.287 0.040 0.000 0.937 43 K CB 0.918 33.449 32.500 0.052 0.000 1.002 43 K HN 0.048 nan 8.250 nan 0.000 0.469 44 G N 3.869 112.710 108.800 0.068 0.000 2.394 44 G HA2 0.351 4.311 3.960 0.000 0.000 0.298 44 G HA3 0.351 4.311 3.960 0.000 0.000 0.298 44 G C -0.618 174.339 174.900 0.095 0.000 1.087 44 G CA -0.415 44.734 45.100 0.081 0.000 1.035 44 G HN 0.403 nan 8.290 nan 0.000 0.420 45 L N 1.599 122.855 121.223 0.054 0.000 2.346 45 L HA 0.355 4.695 4.340 0.000 0.000 0.274 45 L C 0.181 177.024 176.870 -0.045 0.000 1.007 45 L CA -1.078 53.782 54.840 0.033 0.000 0.818 45 L CB 2.470 44.547 42.059 0.031 0.000 1.284 45 L HN 0.402 nan 8.230 nan 0.000 0.424 46 Q N 3.109 122.798 119.800 -0.184 0.000 2.837 46 Q HA 0.290 4.630 4.340 0.000 0.000 0.235 46 Q C -0.756 175.132 176.000 -0.188 0.000 1.348 46 Q CA 0.051 55.665 55.803 -0.315 0.000 0.990 46 Q CB -0.277 27.886 28.738 -0.958 0.000 1.570 46 Q HN 0.436 nan 8.270 nan 0.000 0.575 47 L N 2.107 123.277 121.223 -0.089 0.000 2.485 47 L HA 0.192 4.532 4.340 0.000 0.000 0.275 47 L C 0.646 177.495 176.870 -0.035 0.000 1.207 47 L CA 0.564 55.365 54.840 -0.065 0.000 0.855 47 L CB 0.289 42.307 42.059 -0.068 0.000 1.114 47 L HN 0.543 nan 8.230 nan 0.000 0.485 48 E N 0.557 120.735 120.200 -0.037 0.000 2.432 48 E HA 0.245 4.595 4.350 0.000 0.000 0.279 48 E C -0.186 176.349 176.600 -0.108 0.000 1.099 48 E CA 0.110 56.498 56.400 -0.019 0.000 0.859 48 E CB 1.782 31.470 29.700 -0.020 0.000 1.402 48 E HN 0.639 nan 8.360 nan 0.000 0.451 49 G N 1.475 110.146 108.800 -0.215 0.000 2.323 49 G HA2 -0.262 3.698 3.960 0.000 0.000 0.292 49 G HA3 -0.262 3.698 3.960 0.000 0.000 0.292 49 G C 0.153 174.789 174.900 -0.441 0.000 1.040 49 G CA 0.827 45.700 45.100 -0.379 0.000 0.942 49 G HN 0.192 nan 8.290 nan 0.000 0.506 50 L N -0.027 120.795 121.223 -0.669 0.000 2.485 50 L HA 0.336 4.676 4.340 0.000 0.000 0.275 50 L C 0.854 177.584 176.870 -0.234 0.000 1.207 50 L CA 0.123 54.748 54.840 -0.358 0.000 0.855 50 L CB 0.630 42.547 42.059 -0.236 0.000 1.114 50 L HN 0.437 nan 8.230 nan 0.000 0.485 51 N N 1.956 120.560 118.700 -0.161 0.000 2.827 51 N HA 0.279 5.019 4.740 0.000 0.000 0.248 51 N C -1.628 173.897 175.510 0.025 0.000 1.074 51 N CA -0.545 52.524 53.050 0.032 0.000 1.042 51 N CB 1.216 39.753 38.487 0.083 0.000 1.684 51 N HN 0.184 nan 8.380 nan 0.000 0.542 52 F N 1.449 121.515 119.950 0.193 0.000 2.397 52 F HA 0.275 4.802 4.527 0.000 0.000 0.331 52 F C 1.011 176.961 175.800 0.250 0.000 1.090 52 F CA -0.370 57.763 58.000 0.221 0.000 1.065 52 F CB 0.859 39.948 39.000 0.148 0.000 1.184 52 F HN 0.444 nan 8.300 nan 0.000 0.499 53 D N 0.503 121.191 120.400 0.479 0.000 2.451 53 D HA 0.193 4.833 4.640 0.000 0.000 0.259 53 D C 1.151 177.611 176.300 0.266 0.000 1.201 53 D CA -0.680 53.532 54.000 0.353 0.000 1.028 53 D CB 0.450 41.500 40.800 0.416 0.000 1.095 53 D HN 0.515 nan 8.370 nan 0.000 0.539 54 R N -1.131 119.473 120.500 0.174 0.000 2.159 54 R HA -0.136 4.205 4.340 0.000 0.000 0.237 54 R C 1.161 177.526 176.300 0.109 0.000 1.131 54 R CA 1.141 57.307 56.100 0.110 0.000 0.982 54 R CB 0.018 30.324 30.300 0.010 0.000 0.868 54 R HN 0.408 nan 8.270 nan 0.000 0.453 55 Q N -0.763 119.119 119.800 0.136 0.000 2.365 55 Q HA 0.107 4.447 4.340 0.000 0.000 0.203 55 Q C 0.907 176.992 176.000 0.141 0.000 0.929 55 Q CA 0.823 56.696 55.803 0.118 0.000 0.948 55 Q CB 0.938 29.744 28.738 0.114 0.000 1.043 55 Q HN 0.583 nan 8.270 nan 0.000 0.505 56 G N 1.035 109.950 108.800 0.192 0.000 2.143 56 G HA2 -0.226 3.734 3.960 0.000 0.000 0.248 56 G HA3 -0.226 3.734 3.960 0.000 0.000 0.248 56 G C -0.004 175.106 174.900 0.350 0.000 0.991 56 G CA -0.006 45.229 45.100 0.225 0.000 0.689 56 G HN 0.217 nan 8.290 nan 0.000 0.522 57 Q N -0.221 119.755 119.800 0.294 0.000 2.235 57 Q HA 0.509 4.849 4.340 0.000 0.000 0.250 57 Q C 0.319 176.364 176.000 0.075 0.000 0.909 57 Q CA -0.756 55.140 55.803 0.155 0.000 0.910 57 Q CB 1.879 30.619 28.738 0.002 0.000 1.223 57 Q HN 0.323 nan 8.270 nan 0.000 0.432 58 L N 3.711 124.843 121.223 -0.151 0.000 2.281 58 L HA 0.421 4.761 4.340 0.000 0.000 0.285 58 L C -1.238 175.358 176.870 -0.457 0.000 1.074 58 L CA -0.069 54.457 54.840 -0.524 0.000 0.817 58 L CB -0.145 41.622 42.059 -0.486 0.000 1.168 58 L HN 0.484 nan 8.230 nan 0.000 0.434 59 F N 5.958 125.763 119.950 -0.242 0.000 2.480 59 F HA 0.679 5.206 4.527 0.000 0.000 0.329 59 F C 0.441 176.162 175.800 -0.131 0.000 1.091 59 F CA -0.427 57.511 58.000 -0.102 0.000 0.972 59 F CB 1.783 40.760 39.000 -0.039 0.000 1.150 59 F HN 0.485 nan 8.300 nan 0.000 0.467 60 L N 1.624 122.936 121.223 0.147 0.000 2.963 60 L HA 0.920 5.260 4.340 0.000 0.000 0.273 60 L C -2.030 174.945 176.870 0.175 0.000 1.078 60 L CA -1.325 53.553 54.840 0.062 0.000 0.970 60 L CB 2.171 44.208 42.059 -0.036 0.000 1.564 60 L HN 0.529 nan 8.230 nan 0.000 0.381 61 L N -1.976 119.327 121.223 0.134 0.000 2.801 61 L HA 0.769 5.109 4.340 0.000 0.000 0.264 61 L C -1.951 175.008 176.870 0.148 0.000 1.086 61 L CA -0.457 54.501 54.840 0.197 0.000 0.920 61 L CB 1.329 43.409 42.059 0.036 0.000 1.529 61 L HN 0.780 nan 8.230 nan 0.000 0.399 62 D N -0.268 120.226 120.400 0.156 0.000 2.629 62 D HA 0.367 5.008 4.640 0.000 0.000 0.250 62 D C 0.410 176.698 176.300 -0.021 0.000 1.126 62 D CA -0.542 53.487 54.000 0.047 0.000 0.852 62 D CB 2.379 43.255 40.800 0.125 0.000 1.335 62 D HN 0.365 nan 8.370 nan 0.000 0.518 63 V N 2.702 122.529 119.914 -0.145 0.000 2.255 63 V HA -0.258 3.862 4.120 0.000 0.000 0.247 63 V C 2.204 178.367 176.094 0.115 0.000 1.051 63 V CA 1.519 63.769 62.300 -0.083 0.000 1.018 63 V CB -0.931 30.778 31.823 -0.190 0.000 0.641 63 V HN 0.605 nan 8.190 nan 0.000 0.445 64 F N 0.188 120.189 119.950 0.084 0.000 2.171 64 F HA -0.149 4.378 4.527 0.000 0.000 0.300 64 F C 2.513 178.341 175.800 0.045 0.000 1.090 64 F CA 1.406 59.450 58.000 0.075 0.000 1.293 64 F CB -0.125 38.928 39.000 0.088 0.000 1.013 64 F HN 0.217 nan 8.300 nan 0.000 0.486 65 E N -0.784 119.543 120.200 0.212 0.000 2.431 65 E HA 0.131 4.481 4.350 0.000 0.000 0.200 65 E C 1.588 178.218 176.600 0.049 0.000 0.995 65 E CA 0.421 56.890 56.400 0.116 0.000 0.915 65 E CB 0.568 30.330 29.700 0.103 0.000 0.930 65 E HN 0.399 nan 8.360 nan 0.000 0.496 66 G N 2.188 111.012 108.800 0.041 0.000 2.148 66 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 66 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 66 G C 0.006 174.851 174.900 -0.092 0.000 0.981 66 G CA 0.016 45.110 45.100 -0.010 0.000 0.670 66 G HN 0.152 nan 8.290 nan 0.000 0.528 67 N N 0.088 118.717 118.700 -0.118 0.000 2.492 67 N HA 0.344 5.084 4.740 0.000 0.000 0.260 67 N C 0.318 175.563 175.510 -0.442 0.000 1.215 67 N CA 0.467 53.309 53.050 -0.346 0.000 0.923 67 N CB 0.780 38.978 38.487 -0.482 0.000 1.092 67 N HN 0.335 nan 8.380 nan 0.000 0.448 68 I N 2.749 122.938 120.570 -0.634 0.000 2.410 68 I HA 0.303 4.473 4.170 0.000 0.000 0.286 68 I C -0.730 175.096 176.117 -0.484 0.000 1.009 68 I CA -0.594 60.414 61.300 -0.487 0.000 1.111 68 I CB 0.656 38.205 38.000 -0.751 0.000 1.262 68 I HN 0.198 nan 8.210 nan 0.000 0.443 69 F N 5.080 124.985 119.950 -0.076 0.000 2.458 69 F HA 0.531 5.058 4.527 0.000 0.000 0.330 69 F C 0.257 175.986 175.800 -0.118 0.000 1.082 69 F CA -0.829 57.126 58.000 -0.076 0.000 0.995 69 F CB 1.315 40.263 39.000 -0.086 0.000 1.170 69 F HN 0.266 nan 8.300 nan 0.000 0.478 70 K N 3.510 123.891 120.400 -0.032 0.000 2.413 70 K HA 0.698 5.018 4.320 0.000 0.000 0.257 70 K C -1.591 174.874 176.600 -0.225 0.000 0.946 70 K CA -0.324 55.720 56.287 -0.404 0.000 0.823 70 K CB 1.135 33.356 32.500 -0.465 0.000 1.109 70 K HN 0.702 nan 8.250 nan 0.000 0.427 71 I N 2.802 123.221 120.570 -0.252 0.000 2.569 71 I HA 0.227 4.397 4.170 0.000 0.000 0.296 71 I C -0.377 175.696 176.117 -0.073 0.000 1.028 71 I CA -1.127 60.100 61.300 -0.121 0.000 1.082 71 I CB 1.926 39.884 38.000 -0.069 0.000 1.264 71 I HN 0.568 nan 8.210 nan 0.000 0.429 72 N N 7.736 126.412 118.700 -0.041 0.000 2.500 72 N HA 0.219 4.959 4.740 0.000 0.000 0.236 72 N C -1.738 173.807 175.510 0.059 0.000 1.022 72 N CA -1.991 51.066 53.050 0.012 0.000 0.935 72 N CB 1.513 39.993 38.487 -0.011 0.000 1.147 72 N HN 0.333 nan 8.380 nan 0.000 0.512 73 P HA -0.154 nan 4.420 nan 0.000 0.221 73 P C 0.753 178.184 177.300 0.218 0.000 1.145 73 P CA 1.080 64.411 63.100 0.385 0.000 0.795 73 P CB 0.731 32.751 31.700 0.533 0.000 0.775 74 E N 0.684 120.954 120.200 0.117 0.000 2.021 74 E HA -0.101 4.249 4.350 0.000 0.000 0.189 74 E C 2.051 178.651 176.600 -0.000 0.000 0.980 74 E CA 2.119 58.559 56.400 0.066 0.000 0.803 74 E CB -0.887 28.845 29.700 0.054 0.000 0.766 74 E HN 0.211 nan 8.360 nan 0.000 0.449 75 T N -2.197 112.343 114.554 -0.023 0.000 3.067 75 T HA 0.139 4.489 4.350 0.000 0.000 0.257 75 T C 0.561 175.193 174.700 -0.114 0.000 1.105 75 T CA 0.455 62.521 62.100 -0.057 0.000 1.104 75 T CB -0.176 68.669 68.868 -0.040 0.000 0.925 75 T HN 0.240 nan 8.240 nan 0.000 0.498 76 K N 1.118 121.426 120.400 -0.152 0.000 3.230 76 K HA -0.167 4.153 4.320 0.000 0.000 0.285 76 K C -0.036 176.455 176.600 -0.181 0.000 1.196 76 K CA 0.779 56.912 56.287 -0.257 0.000 0.838 76 K CB -1.517 30.759 32.500 -0.373 0.000 1.262 76 K HN 0.832 nan 8.250 nan 0.000 0.492 77 E N 1.355 121.487 120.200 -0.113 0.000 2.338 77 E HA 0.271 4.621 4.350 0.000 0.000 0.272 77 E C -0.477 176.080 176.600 -0.071 0.000 1.029 77 E CA -0.355 55.996 56.400 -0.080 0.000 0.872 77 E CB 0.644 30.312 29.700 -0.052 0.000 1.015 77 E HN 0.211 nan 8.360 nan 0.000 0.417 78 I N 4.497 125.037 120.570 -0.049 0.000 2.354 78 I HA 0.313 4.483 4.170 0.000 0.000 0.292 78 I C -0.049 176.085 176.117 0.028 0.000 0.989 78 I CA -0.697 60.599 61.300 -0.007 0.000 1.188 78 I CB 1.457 39.462 38.000 0.009 0.000 1.342 78 I HN 0.415 nan 8.210 nan 0.000 0.457 79 K N 5.304 125.725 120.400 0.036 0.000 2.340 79 K HA 0.610 4.930 4.320 0.000 0.000 0.244 79 K C -0.486 176.124 176.600 0.016 0.000 0.973 79 K CA -1.026 55.274 56.287 0.022 0.000 0.828 79 K CB 2.497 34.997 32.500 -0.000 0.000 1.226 79 K HN 0.397 nan 8.250 nan 0.000 0.437 80 R N 2.173 122.653 120.500 -0.033 0.000 2.748 80 R HA 0.164 4.504 4.340 0.000 0.000 0.283 80 R C -1.667 174.597 176.300 -0.059 0.000 1.507 80 R CA -1.520 54.491 56.100 -0.148 0.000 1.666 80 R CB 0.324 30.503 30.300 -0.202 0.000 1.237 80 R HN 0.470 nan 8.270 nan 0.000 0.633 81 P HA -0.204 nan 4.420 nan 0.000 0.217 81 P C -0.016 177.489 177.300 0.341 0.000 1.158 81 P CA 1.635 64.867 63.100 0.220 0.000 0.887 81 P CB 0.049 31.985 31.700 0.393 0.000 0.792 82 F N -4.652 115.283 119.950 -0.025 0.000 3.122 82 F HA 0.623 5.150 4.527 0.000 0.000 0.325 82 F C -1.899 173.870 175.800 -0.050 0.000 1.162 82 F CA -1.457 56.526 58.000 -0.029 0.000 0.876 82 F CB 0.782 39.784 39.000 0.004 0.000 1.429 82 F HN -0.372 nan 8.300 nan 0.000 0.484 83 V N 1.341 121.303 119.914 0.081 0.000 2.656 83 V HA 0.516 4.636 4.120 0.000 0.000 0.307 83 V C -0.213 175.951 176.094 0.116 0.000 1.051 83 V CA -0.840 61.430 62.300 -0.051 0.000 0.893 83 V CB 1.603 33.411 31.823 -0.024 0.000 0.999 83 V HN 0.948 nan 8.190 nan 0.000 0.426 84 S N 2.777 118.496 115.700 0.033 0.000 2.549 84 S HA 0.028 4.498 4.470 0.000 0.000 0.286 84 S C 1.214 175.804 174.600 -0.016 0.000 1.314 84 S CA -0.088 58.175 58.200 0.104 0.000 1.062 84 S CB 0.112 63.353 63.200 0.067 0.000 0.865 84 S HN 0.953 nan 8.310 nan 0.000 0.498 85 H N 2.984 121.933 119.070 -0.201 0.000 2.553 85 H HA 0.369 4.925 4.556 0.000 0.000 0.265 85 H C -0.199 174.954 175.328 -0.293 0.000 0.964 85 H CA -0.247 55.656 56.048 -0.243 0.000 1.156 85 H CB 0.032 29.609 29.762 -0.308 0.000 1.411 85 H HN 0.297 nan 8.280 nan 0.000 0.558 86 K N 1.410 121.359 120.400 -0.751 0.000 2.156 86 K HA 0.575 4.895 4.320 0.000 0.000 0.254 86 K C -0.202 176.178 176.600 -0.366 0.000 0.950 86 K CA -0.761 55.087 56.287 -0.731 0.000 0.849 86 K CB 2.463 34.100 32.500 -1.438 0.000 1.100 86 K HN 0.225 nan 8.250 nan 0.000 0.434 87 A N 2.658 125.330 122.820 -0.247 0.000 2.401 87 A HA 0.187 4.507 4.320 0.000 0.000 0.259 87 A C 0.088 177.661 177.584 -0.019 0.000 1.103 87 A CA -0.165 51.808 52.037 -0.107 0.000 0.789 87 A CB -0.265 18.667 19.000 -0.113 0.000 1.035 87 A HN 0.840 nan 8.150 nan 0.000 0.491 88 N N 0.301 119.018 118.700 0.027 0.000 2.671 88 N HA -0.105 4.635 4.740 0.000 0.000 0.261 88 N C -2.660 172.931 175.510 0.135 0.000 1.053 88 N CA 1.029 54.147 53.050 0.113 0.000 0.732 88 N CB -1.408 37.137 38.487 0.097 0.000 0.887 88 N HN 0.581 nan 8.380 nan 0.000 0.546 89 P HA 0.189 nan 4.420 nan 0.000 0.275 89 P C 0.169 177.496 177.300 0.044 0.000 1.227 89 P CA -0.094 63.075 63.100 0.114 0.000 0.781 89 P CB 1.334 33.081 31.700 0.079 0.000 0.906 90 A N 2.251 125.078 122.820 0.012 0.000 2.312 90 A HA 0.620 4.940 4.320 0.000 0.000 0.215 90 A C 0.677 178.241 177.584 -0.032 0.000 1.256 90 A CA 0.573 52.586 52.037 -0.039 0.000 0.966 90 A CB 0.190 19.128 19.000 -0.104 0.000 1.053 90 A HN 0.686 nan 8.150 nan 0.000 0.510 91 A N -0.427 122.370 122.820 -0.038 0.000 2.594 91 A HA 0.716 5.036 4.320 0.000 0.000 0.295 91 A C -1.487 176.054 177.584 -0.071 0.000 1.071 91 A CA -0.335 51.679 52.037 -0.037 0.000 0.685 91 A CB 0.790 19.801 19.000 0.019 0.000 1.285 91 A HN 0.246 nan 8.150 nan 0.000 0.405 92 I N 1.210 121.740 120.570 -0.068 0.000 2.447 92 I HA 0.431 4.601 4.170 0.000 0.000 0.287 92 I C -0.746 175.370 176.117 -0.001 0.000 1.023 92 I CA -0.666 60.602 61.300 -0.053 0.000 1.083 92 I CB 2.144 40.118 38.000 -0.044 0.000 1.245 92 I HN 0.463 nan 8.210 nan 0.000 0.434 93 K N 6.509 126.929 120.400 0.034 0.000 2.413 93 K HA 0.594 4.914 4.320 0.000 0.000 0.257 93 K C -0.835 175.926 176.600 0.269 0.000 0.946 93 K CA -0.316 56.040 56.287 0.115 0.000 0.823 93 K CB 1.680 34.156 32.500 -0.040 0.000 1.109 93 K HN 0.449 nan 8.250 nan 0.000 0.427 94 I N 3.629 124.356 120.570 0.262 0.000 2.395 94 I HA 0.128 4.298 4.170 0.000 0.000 0.289 94 I C 0.812 177.061 176.117 0.219 0.000 1.023 94 I CA -0.635 60.807 61.300 0.237 0.000 1.350 94 I CB 0.625 38.703 38.000 0.130 0.000 1.409 94 I HN 0.540 nan 8.210 nan 0.000 0.507 95 H N 6.348 125.443 119.070 0.042 0.000 2.603 95 H HA 0.063 4.619 4.556 0.000 0.000 0.370 95 H C 0.761 175.801 175.328 -0.479 0.000 1.225 95 H CA 0.344 56.165 56.048 -0.378 0.000 1.410 95 H CB 1.181 30.890 29.762 -0.089 0.000 1.495 95 H HN 0.589 nan 8.280 nan 0.000 0.602 96 K N 0.874 120.680 120.400 -0.990 0.000 2.211 96 K HA -0.135 4.185 4.320 0.000 0.000 0.203 96 K C 0.724 177.210 176.600 -0.189 0.000 1.050 96 K CA 1.684 57.524 56.287 -0.745 0.000 0.945 96 K CB 0.032 31.800 32.500 -1.221 0.000 0.732 96 K HN 0.617 nan 8.250 nan 0.000 0.451 97 D N -1.309 119.176 120.400 0.141 0.000 2.324 97 D HA 0.049 4.689 4.640 0.000 0.000 0.235 97 D C 1.019 177.311 176.300 -0.013 0.000 1.095 97 D CA 0.718 54.716 54.000 -0.004 0.000 0.871 97 D CB 0.240 40.984 40.800 -0.093 0.000 0.906 97 D HN 0.369 nan 8.370 nan 0.000 0.522 98 G N 0.025 108.832 108.800 0.013 0.000 2.217 98 G HA2 -0.334 3.626 3.960 0.000 0.000 0.246 98 G HA3 -0.334 3.626 3.960 0.000 0.000 0.246 98 G C 0.481 175.410 174.900 0.049 0.000 0.990 98 G CA -0.035 45.077 45.100 0.021 0.000 0.627 98 G HN 0.477 nan 8.290 nan 0.000 0.522 99 R N -0.469 120.094 120.500 0.105 0.000 2.738 99 R HA 0.495 4.835 4.340 0.000 0.000 0.268 99 R C -0.233 176.200 176.300 0.221 0.000 1.062 99 R CA -0.223 55.956 56.100 0.131 0.000 1.158 99 R CB 0.343 30.739 30.300 0.160 0.000 1.046 99 R HN 0.134 nan 8.270 nan 0.000 0.493 100 L N 2.941 124.224 121.223 0.100 0.000 2.272 100 L HA 0.334 4.674 4.340 0.000 0.000 0.289 100 L C -0.717 176.214 176.870 0.100 0.000 1.032 100 L CA 0.315 55.207 54.840 0.087 0.000 0.810 100 L CB 0.787 42.808 42.059 -0.064 0.000 1.205 100 L HN 0.413 nan 8.230 nan 0.000 0.422 101 F N 3.135 123.038 119.950 -0.077 0.000 2.410 101 F HA 0.526 5.053 4.527 0.000 0.000 0.349 101 F C 0.069 175.662 175.800 -0.345 0.000 1.117 101 F CA -0.878 56.996 58.000 -0.211 0.000 1.104 101 F CB 1.480 40.356 39.000 -0.206 0.000 1.122 101 F HN 0.042 nan 8.300 nan 0.000 0.483 102 V N 3.593 123.209 119.914 -0.498 0.000 2.409 102 V HA 0.255 4.375 4.120 0.000 0.000 0.291 102 V C -0.371 175.499 176.094 -0.373 0.000 1.020 102 V CA -0.932 61.038 62.300 -0.551 0.000 0.848 102 V CB 1.240 32.447 31.823 -1.026 0.000 0.990 102 V HN 0.827 nan 8.190 nan 0.000 0.430 103 C N 5.880 125.064 119.300 -0.193 0.000 2.463 103 C HA 0.740 5.200 4.460 0.000 0.000 0.380 103 C C -0.180 174.810 174.990 -0.001 0.000 1.264 103 C CA -0.711 58.215 59.018 -0.152 0.000 2.161 103 C CB -0.509 27.153 27.740 -0.131 0.000 2.515 103 C HN 0.895 nan 8.230 nan 0.000 0.565 104 Y N -0.280 119.977 120.300 -0.071 0.000 2.562 104 Y HA 0.665 5.215 4.550 0.000 0.000 0.345 104 Y C -0.137 175.767 175.900 0.006 0.000 1.045 104 Y CA -1.296 56.790 58.100 -0.024 0.000 1.028 104 Y CB 0.531 38.998 38.460 0.011 0.000 1.297 104 Y HN 0.412 nan 8.280 nan 0.000 0.463 105 L N 2.454 123.780 121.223 0.173 0.000 2.477 105 L HA 0.373 4.713 4.340 0.000 0.000 0.220 105 L C 1.583 178.531 176.870 0.130 0.000 1.106 105 L CA 0.619 55.557 54.840 0.164 0.000 0.851 105 L CB -0.464 41.785 42.059 0.315 0.000 0.994 105 L HN 1.211 nan 8.230 nan 0.000 0.462 106 G N 2.051 110.936 108.800 0.141 0.000 2.561 106 G HA2 -0.422 3.538 3.960 0.000 0.000 0.289 106 G HA3 -0.422 3.538 3.960 0.000 0.000 0.289 106 G C 0.430 175.179 174.900 -0.252 0.000 1.169 106 G CA 0.467 45.589 45.100 0.038 0.000 0.980 106 G HN 0.490 nan 8.290 nan 0.000 0.550 107 D N 0.603 120.907 120.400 -0.161 0.000 2.328 107 D HA 0.269 4.909 4.640 0.000 0.000 0.226 107 D C 1.379 177.619 176.300 -0.099 0.000 1.066 107 D CA 0.727 54.593 54.000 -0.223 0.000 0.861 107 D CB -0.526 40.242 40.800 -0.053 0.000 0.912 107 D HN 0.997 nan 8.370 nan 0.000 0.521 108 F N -0.848 119.181 119.950 0.132 0.000 2.794 108 F HA -0.305 4.222 4.527 0.000 0.000 0.335 108 F C 1.540 177.431 175.800 0.152 0.000 0.653 108 F CA 0.775 58.876 58.000 0.168 0.000 1.266 108 F CB -1.238 37.864 39.000 0.169 0.000 1.666 108 F HN 0.121 nan 8.300 nan 0.000 0.314 109 K N -0.764 119.790 120.400 0.256 0.000 2.493 109 K HA 0.225 4.545 4.320 0.000 0.000 0.201 109 K C 1.437 178.113 176.600 0.126 0.000 1.355 109 K CA 1.101 57.496 56.287 0.181 0.000 0.953 109 K CB 0.887 33.472 32.500 0.141 0.000 1.316 109 K HN 0.267 nan 8.250 nan 0.000 0.522 110 S N -0.818 114.942 115.700 0.100 0.000 2.184 110 S HA -0.080 4.390 4.470 0.000 0.000 0.253 110 S C 1.031 175.657 174.600 0.045 0.000 0.950 110 S CA 0.010 58.244 58.200 0.057 0.000 1.541 110 S CB -0.111 63.103 63.200 0.023 0.000 1.172 110 S HN 0.110 nan 8.310 nan 0.000 0.577 111 T N 0.808 115.398 114.554 0.060 0.000 3.393 111 T HA 0.548 4.898 4.350 0.000 0.000 0.248 111 T C 0.810 175.588 174.700 0.130 0.000 0.992 111 T CA 0.277 62.422 62.100 0.075 0.000 0.929 111 T CB -0.286 68.618 68.868 0.061 0.000 1.065 111 T HN 0.603 nan 8.240 nan 0.000 0.597 112 G N -0.725 108.109 108.800 0.056 0.000 2.535 112 G HA2 0.744 4.704 3.960 0.000 0.000 0.303 112 G HA3 0.744 4.704 3.960 0.000 0.000 0.303 112 G C -0.034 174.607 174.900 -0.432 0.000 1.237 112 G CA -0.395 44.636 45.100 -0.116 0.000 0.986 112 G HN 0.782 nan 8.290 nan 0.000 0.494 113 G N -1.686 106.395 108.800 -1.198 0.000 2.335 113 G HA2 0.439 4.399 3.960 0.000 0.000 0.291 113 G HA3 0.439 4.399 3.960 0.000 0.000 0.291 113 G C -1.799 172.501 174.900 -0.999 0.000 1.261 113 G CA -0.743 43.805 45.100 -0.920 0.000 0.871 113 G HN 0.767 nan 8.290 nan 0.000 0.491 114 I N 0.809 121.150 120.570 -0.381 0.000 2.569 114 I HA 0.547 4.717 4.170 0.000 0.000 0.290 114 I C -0.972 175.196 176.117 0.084 0.000 1.088 114 I CA -0.737 60.457 61.300 -0.177 0.000 1.047 114 I CB 2.091 39.925 38.000 -0.276 0.000 1.237 114 I HN 0.631 nan 8.210 nan 0.000 0.421 115 F N 4.455 124.437 119.950 0.054 0.000 2.577 115 F HA 0.981 5.509 4.527 0.000 0.000 0.318 115 F C -0.556 175.115 175.800 -0.214 0.000 1.065 115 F CA -0.781 57.201 58.000 -0.030 0.000 0.929 115 F CB 1.474 40.528 39.000 0.091 0.000 1.237 115 F HN 0.411 nan 8.300 nan 0.000 0.468 116 A N 1.674 124.424 122.820 -0.117 0.000 2.330 116 A HA 1.029 5.349 4.320 0.000 0.000 0.329 116 A C -0.906 176.672 177.584 -0.010 0.000 1.135 116 A CA -0.268 51.511 52.037 -0.430 0.000 0.817 116 A CB 1.164 19.587 19.000 -0.962 0.000 1.269 116 A HN 1.997 nan 8.150 nan 0.000 0.469 117 A N -0.285 122.499 122.820 -0.060 0.000 2.540 117 A HA 0.779 5.099 4.320 0.000 0.000 0.291 117 A C -0.053 177.479 177.584 -0.086 0.000 1.083 117 A CA 0.124 52.137 52.037 -0.039 0.000 0.650 117 A CB 0.122 19.142 19.000 0.033 0.000 1.292 117 A HN 1.978 nan 8.150 nan 0.000 0.435 118 T N -1.943 112.527 114.554 -0.141 0.000 2.816 118 T HA 0.393 4.743 4.350 0.000 0.000 0.282 118 T C 0.929 175.570 174.700 -0.097 0.000 0.993 118 T CA 0.477 62.515 62.100 -0.103 0.000 0.994 118 T CB 1.053 69.861 68.868 -0.100 0.000 1.025 118 T HN 0.807 nan 8.240 nan 0.000 0.529 119 E N 0.401 120.590 120.200 -0.018 0.000 2.284 119 E HA -0.234 4.116 4.350 0.000 0.000 0.200 119 E C 1.012 177.730 176.600 0.198 0.000 1.008 119 E CA 1.157 57.614 56.400 0.095 0.000 0.829 119 E CB -0.093 29.712 29.700 0.175 0.000 0.744 119 E HN 0.567 nan 8.360 nan 0.000 0.491 120 N N -1.069 117.631 118.700 -0.000 0.000 2.205 120 N HA 0.066 4.806 4.740 0.000 0.000 0.201 120 N C 0.639 175.883 175.510 -0.443 0.000 1.128 120 N CA 0.781 53.810 53.050 -0.036 0.000 0.867 120 N CB 1.513 39.989 38.487 -0.019 0.000 0.996 120 N HN 0.266 nan 8.380 nan 0.000 0.503 121 G N 1.180 109.372 108.800 -1.012 0.000 2.131 121 G HA2 -0.185 3.775 3.960 0.000 0.000 0.223 121 G HA3 -0.185 3.775 3.960 0.000 0.000 0.223 121 G C -0.526 174.001 174.900 -0.621 0.000 0.990 121 G CA -0.210 43.987 45.100 -1.506 0.000 0.671 121 G HN 0.245 nan 8.290 nan 0.000 0.521 122 D N 0.078 120.246 120.400 -0.387 0.000 2.332 122 D HA 0.428 5.068 4.640 0.000 0.000 0.252 122 D C 0.976 177.159 176.300 -0.196 0.000 1.050 122 D CA -0.109 53.746 54.000 -0.242 0.000 0.970 122 D CB 0.323 41.025 40.800 -0.164 0.000 1.141 122 D HN 0.343 nan 8.370 nan 0.000 0.485 123 N N -0.144 118.462 118.700 -0.157 0.000 2.758 123 N HA -0.177 4.563 4.740 0.000 0.000 0.248 123 N C -0.480 174.957 175.510 -0.121 0.000 1.076 123 N CA -0.225 52.753 53.050 -0.120 0.000 0.696 123 N CB -1.221 37.211 38.487 -0.093 0.000 0.979 123 N HN 0.334 nan 8.380 nan 0.000 0.550 124 L N 1.585 122.707 121.223 -0.169 0.000 2.654 124 L HA -0.051 4.289 4.340 0.000 0.000 0.271 124 L C 0.999 177.813 176.870 -0.094 0.000 1.169 124 L CA 0.781 55.521 54.840 -0.166 0.000 0.947 124 L CB -0.072 41.749 42.059 -0.397 0.000 1.232 124 L HN 0.265 nan 8.230 nan 0.000 0.486 125 Q N 1.613 121.403 119.800 -0.016 0.000 2.375 125 Q HA 0.462 4.803 4.340 0.000 0.000 0.271 125 Q C -1.522 174.509 176.000 0.053 0.000 1.074 125 Q CA -1.103 54.699 55.803 -0.002 0.000 0.808 125 Q CB 2.435 31.161 28.738 -0.020 0.000 1.327 125 Q HN 0.340 nan 8.270 nan 0.000 0.441 126 D N 2.818 123.257 120.400 0.065 0.000 2.316 126 D HA 0.175 4.815 4.640 0.000 0.000 0.245 126 D C 0.671 177.009 176.300 0.062 0.000 1.171 126 D CA -0.336 53.725 54.000 0.103 0.000 0.856 126 D CB 1.003 41.866 40.800 0.105 0.000 1.090 126 D HN 0.483 nan 8.370 nan 0.000 0.476 127 I N 1.865 122.441 120.570 0.010 0.000 2.585 127 I HA 0.090 4.260 4.170 0.000 0.000 0.254 127 I C 0.780 176.916 176.117 0.032 0.000 1.129 127 I CA 0.839 62.117 61.300 -0.037 0.000 1.455 127 I CB -0.188 37.694 38.000 -0.197 0.000 1.111 127 I HN 0.352 nan 8.210 nan 0.000 0.433 128 I N 1.137 121.716 120.570 0.014 0.000 2.531 128 I HA 0.155 4.325 4.170 0.000 0.000 0.283 128 I C -0.162 175.976 176.117 0.036 0.000 1.083 128 I CA -0.469 60.836 61.300 0.007 0.000 1.071 128 I CB 1.912 39.840 38.000 -0.118 0.000 1.210 128 I HN 0.016 nan 8.210 nan 0.000 0.450 129 E N 4.156 124.397 120.200 0.069 0.000 2.436 129 E HA -0.062 4.288 4.350 0.000 0.000 0.262 129 E C 0.085 176.732 176.600 0.078 0.000 1.063 129 E CA 0.042 56.495 56.400 0.089 0.000 0.944 129 E CB 1.063 30.802 29.700 0.066 0.000 0.950 129 E HN 0.580 nan 8.360 nan 0.000 0.444 130 D N 2.190 122.668 120.400 0.130 0.000 2.216 130 D HA -0.118 4.522 4.640 0.000 0.000 0.208 130 D C 1.430 177.766 176.300 0.060 0.000 0.960 130 D CA 0.638 54.711 54.000 0.121 0.000 0.861 130 D CB 0.047 41.018 40.800 0.285 0.000 0.985 130 D HN 0.224 nan 8.370 nan 0.000 0.493 131 L N 1.192 122.444 121.223 0.050 0.000 2.307 131 L HA 0.087 4.427 4.340 0.000 0.000 0.211 131 L C 2.269 179.137 176.870 -0.002 0.000 1.099 131 L CA 1.150 56.002 54.840 0.021 0.000 0.816 131 L CB -1.028 41.044 42.059 0.021 0.000 0.952 131 L HN 0.215 nan 8.230 nan 0.000 0.455 132 S N -1.460 114.239 115.700 -0.000 0.000 2.527 132 S HA -0.014 4.456 4.470 0.000 0.000 0.222 132 S C 1.024 175.589 174.600 -0.058 0.000 0.985 132 S CA 0.283 58.473 58.200 -0.016 0.000 0.921 132 S CB -0.495 62.707 63.200 0.004 0.000 0.772 132 S HN 0.514 nan 8.310 nan 0.000 0.529 133 T N -2.679 111.821 114.554 -0.090 0.000 2.926 133 T HA 0.812 5.162 4.350 0.000 0.000 0.289 133 T C 0.243 174.783 174.700 -0.267 0.000 1.054 133 T CA -0.411 61.547 62.100 -0.237 0.000 1.015 133 T CB 1.710 70.425 68.868 -0.256 0.000 1.167 133 T HN 0.180 nan 8.240 nan 0.000 0.526 134 A N 0.021 122.560 122.820 -0.468 0.000 2.500 134 A HA 0.450 4.770 4.320 0.000 0.000 0.267 134 A C -0.107 177.357 177.584 -0.199 0.000 1.290 134 A CA -0.733 51.137 52.037 -0.277 0.000 0.928 134 A CB -0.729 18.140 19.000 -0.219 0.000 1.066 134 A HN 0.767 nan 8.150 nan 0.000 0.516 135 Y N -2.051 118.234 120.300 -0.026 0.000 2.298 135 Y HA 0.385 4.935 4.550 0.000 0.000 0.329 135 Y C 0.543 176.448 175.900 0.009 0.000 1.293 135 Y CA -0.794 57.306 58.100 -0.001 0.000 1.388 135 Y CB 0.818 39.253 38.460 -0.042 0.000 1.309 135 Y HN 0.090 nan 8.280 nan 0.000 0.544 136 C N 3.259 122.719 119.300 0.267 0.000 3.123 136 C HA 0.386 4.846 4.460 0.000 0.000 0.284 136 C C -0.312 174.800 174.990 0.203 0.000 1.076 136 C CA -1.094 58.045 59.018 0.201 0.000 1.416 136 C CB -1.329 26.596 27.740 0.308 0.000 1.841 136 C HN 0.576 nan 8.230 nan 0.000 0.501 137 I N 2.223 122.808 120.570 0.025 0.000 2.379 137 I HA 0.100 4.271 4.170 0.000 0.000 0.290 137 I C 1.024 177.143 176.117 0.003 0.000 1.063 137 I CA 0.593 61.904 61.300 0.018 0.000 1.351 137 I CB 0.825 38.672 38.000 -0.254 0.000 1.410 137 I HN 0.600 nan 8.210 nan 0.000 0.505 138 D N 3.585 124.037 120.400 0.086 0.000 2.338 138 D HA 0.002 4.642 4.640 0.000 0.000 0.208 138 D C 0.305 176.616 176.300 0.018 0.000 0.997 138 D CA 0.710 54.690 54.000 -0.034 0.000 0.880 138 D CB 0.656 41.407 40.800 -0.080 0.000 0.980 138 D HN 0.568 nan 8.370 nan 0.000 0.509 142 F N 5.061 125.112 119.950 0.168 0.000 2.412 142 F HA 0.555 5.082 4.527 0.000 0.000 0.348 142 F C 0.765 176.559 175.800 -0.012 0.000 1.102 142 F CA 0.012 58.024 58.000 0.020 0.000 1.196 142 F CB 0.987 39.881 39.000 -0.177 0.000 1.144 142 F HN 0.798 nan 8.300 nan 0.000 0.541 143 D N -0.578 119.924 120.400 0.170 0.000 2.432 143 D HA 0.182 4.822 4.640 0.000 0.000 0.258 143 D C 0.963 177.165 176.300 -0.164 0.000 1.146 143 D CA -0.407 53.662 54.000 0.114 0.000 1.015 143 D CB 0.361 41.291 40.800 0.217 0.000 1.107 143 D HN 0.364 nan 8.370 nan 0.000 0.529 144 S N -0.837 114.840 115.700 -0.038 0.000 2.469 144 S HA -0.164 4.306 4.470 0.000 0.000 0.238 144 S C 1.148 175.714 174.600 -0.057 0.000 0.998 144 S CA 0.563 58.751 58.200 -0.020 0.000 0.957 144 S CB -0.496 62.747 63.200 0.072 0.000 0.764 144 S HN 0.504 nan 8.310 nan 0.000 0.514 145 K N 0.539 120.885 120.400 -0.091 0.000 2.404 145 K HA 0.307 4.627 4.320 0.000 0.000 0.194 145 K C 1.355 177.900 176.600 -0.090 0.000 1.023 145 K CA 0.382 56.652 56.287 -0.027 0.000 1.094 145 K CB 0.044 32.562 32.500 0.029 0.000 0.841 145 K HN 0.528 nan 8.250 nan 0.000 0.523 146 G N 0.887 109.420 108.800 -0.446 0.000 2.213 146 G HA2 -0.228 3.732 3.960 0.000 0.000 0.236 146 G HA3 -0.228 3.732 3.960 0.000 0.000 0.236 146 G C 0.455 175.391 174.900 0.061 0.000 0.991 146 G CA -0.247 44.620 45.100 -0.388 0.000 0.629 146 G HN 0.493 nan 8.290 nan 0.000 0.517 147 G N -0.144 108.699 108.800 0.072 0.000 2.580 147 G HA2 0.821 4.781 3.960 0.000 0.000 0.278 147 G HA3 0.821 4.781 3.960 0.000 0.000 0.278 147 G C -0.300 174.726 174.900 0.210 0.000 1.212 147 G CA -0.098 45.045 45.100 0.071 0.000 0.939 147 G HN 1.465 nan 8.290 nan 0.000 0.513 148 F N -2.629 117.172 119.950 -0.249 0.000 2.668 148 F HA 0.667 5.194 4.527 0.000 0.000 0.309 148 F C -1.999 173.665 175.800 -0.227 0.000 1.117 148 F CA -2.097 55.799 58.000 -0.172 0.000 0.951 148 F CB 1.170 39.926 39.000 -0.406 0.000 1.323 148 F HN 0.405 nan 8.300 nan 0.000 0.451 149 Y N 2.323 122.788 120.300 0.274 0.000 2.387 149 Y HA 0.681 5.232 4.550 0.000 0.000 0.336 149 Y C -0.394 175.677 175.900 0.285 0.000 1.067 149 Y CA -1.235 56.976 58.100 0.185 0.000 1.114 149 Y CB 1.676 40.215 38.460 0.132 0.000 1.208 149 Y HN 0.680 nan 8.280 nan 0.000 0.458 150 F N -1.025 119.079 119.950 0.258 0.000 2.603 150 F HA 0.855 5.382 4.527 0.000 0.000 0.317 150 F C -0.607 175.284 175.800 0.152 0.000 1.066 150 F CA -1.266 56.845 58.000 0.185 0.000 0.941 150 F CB 1.357 40.449 39.000 0.154 0.000 1.291 150 F HN 0.390 nan 8.300 nan 0.000 0.472 151 T N -0.629 114.131 114.554 0.343 0.000 2.795 151 T HA 0.335 4.685 4.350 0.000 0.000 0.282 151 T C -1.081 173.846 174.700 0.378 0.000 0.980 151 T CA -0.605 61.639 62.100 0.239 0.000 1.012 151 T CB 1.313 70.306 68.868 0.208 0.000 0.936 151 T HN 0.698 nan 8.240 nan 0.000 0.457 152 D N 1.992 122.584 120.400 0.320 0.000 2.428 152 D HA 0.189 4.829 4.640 0.000 0.000 0.221 152 D C -0.993 175.499 176.300 0.320 0.000 1.123 152 D CA -1.037 53.194 54.000 0.385 0.000 0.869 152 D CB 0.064 41.139 40.800 0.458 0.000 1.032 152 D HN 0.526 nan 8.370 nan 0.000 0.506 153 F N 5.136 125.187 119.950 0.169 0.000 2.661 153 F HA 0.281 4.808 4.527 0.000 0.000 0.356 153 F C 0.092 175.965 175.800 0.122 0.000 1.244 153 F CA -0.140 57.932 58.000 0.120 0.000 1.290 153 F CB -0.333 38.733 39.000 0.110 0.000 1.677 153 F HN 0.158 nan 8.300 nan 0.000 0.649 154 R N 1.572 122.092 120.500 0.033 0.000 2.771 154 R HA 0.716 5.056 4.340 0.000 0.000 0.274 154 R C 0.126 176.386 176.300 -0.067 0.000 0.987 154 R CA -0.603 55.514 56.100 0.028 0.000 0.908 154 R CB 1.841 32.210 30.300 0.114 0.000 1.213 154 R HN 0.587 nan 8.270 nan 0.000 0.468 155 G N 0.710 109.480 108.800 -0.050 0.000 2.545 155 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 155 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 155 G C -1.454 173.416 174.900 -0.051 0.000 1.314 155 G CA 0.014 45.030 45.100 -0.140 0.000 0.906 155 G HN 0.774 nan 8.290 nan 0.000 0.563 156 Y N -3.751 116.518 120.300 -0.051 0.000 2.871 156 Y HA 0.649 5.199 4.550 0.000 0.000 0.331 156 Y C 1.656 177.542 175.900 -0.022 0.000 1.378 156 Y CA 0.528 58.599 58.100 -0.049 0.000 1.079 156 Y CB 0.014 38.459 38.460 -0.025 0.000 1.441 156 Y HN 1.812 nan 8.280 nan 0.000 0.446 157 S N 0.330 116.218 115.700 0.312 0.000 2.422 157 S HA -0.340 4.130 4.470 0.000 0.000 0.248 157 S C 1.424 176.102 174.600 0.131 0.000 1.069 157 S CA 2.905 61.222 58.200 0.195 0.000 1.214 157 S CB -1.882 61.433 63.200 0.192 0.000 1.122 157 S HN 1.377 nan 8.310 nan 0.000 0.432 158 T N -1.581 113.086 114.554 0.190 0.000 3.163 158 T HA 0.292 4.642 4.350 0.000 0.000 0.252 158 T C 0.278 174.922 174.700 -0.094 0.000 1.056 158 T CA -0.115 62.028 62.100 0.072 0.000 0.947 158 T CB -0.848 68.101 68.868 0.135 0.000 1.016 158 T HN 0.618 nan 8.240 nan 0.000 0.554 159 N N 2.161 120.643 118.700 -0.362 0.000 2.841 159 N HA 0.231 4.971 4.740 0.000 0.000 0.257 159 N C -2.874 172.425 175.510 -0.351 0.000 1.396 159 N CA -1.804 50.937 53.050 -0.517 0.000 0.823 159 N CB 1.449 39.221 38.487 -1.192 0.000 1.162 159 N HN 0.090 nan 8.380 nan 0.000 0.503 160 P HA 0.059 nan 4.420 nan 0.000 0.241 160 P C 0.586 177.837 177.300 -0.082 0.000 1.760 160 P CA -0.038 62.998 63.100 -0.108 0.000 1.081 160 P CB 0.056 31.720 31.700 -0.060 0.000 1.975 161 L N 0.171 121.341 121.223 -0.090 0.000 2.418 161 L HA 0.134 4.474 4.340 0.000 0.000 0.218 161 L C 1.706 178.598 176.870 0.038 0.000 1.125 161 L CA 0.261 55.086 54.840 -0.025 0.000 0.835 161 L CB -0.431 41.612 42.059 -0.027 0.000 0.953 161 L HN 0.250 nan 8.230 nan 0.000 0.454 162 G N -0.516 108.291 108.800 0.012 0.000 2.621 162 G HA2 0.523 4.483 3.960 0.000 0.000 0.271 162 G HA3 0.523 4.483 3.960 0.000 0.000 0.271 162 G C -0.144 174.784 174.900 0.047 0.000 1.236 162 G CA 0.418 45.555 45.100 0.061 0.000 0.958 162 G HN 0.266 nan 8.290 nan 0.000 0.512 163 G N -2.761 106.076 108.800 0.061 0.000 2.320 163 G HA2 0.501 4.461 3.960 0.000 0.000 0.296 163 G HA3 0.501 4.461 3.960 0.000 0.000 0.296 163 G C -1.954 172.847 174.900 -0.166 0.000 1.306 163 G CA -0.257 44.777 45.100 -0.109 0.000 0.836 163 G HN 1.068 nan 8.290 nan 0.000 0.517 164 V N 0.297 119.951 119.914 -0.435 0.000 2.604 164 V HA 0.744 4.864 4.120 0.000 0.000 0.305 164 V C -1.187 174.470 176.094 -0.729 0.000 1.043 164 V CA -0.630 61.432 62.300 -0.397 0.000 0.888 164 V CB 1.305 32.986 31.823 -0.238 0.000 0.995 164 V HN 0.655 nan 8.190 nan 0.000 0.429 165 Y N 2.670 122.583 120.300 -0.645 0.000 2.570 165 Y HA 0.628 5.178 4.550 0.000 0.000 0.345 165 Y C -0.772 174.862 175.900 -0.443 0.000 1.014 165 Y CA -1.033 56.694 58.100 -0.622 0.000 1.063 165 Y CB 1.882 39.742 38.460 -0.999 0.000 1.272 165 Y HN 0.621 nan 8.280 nan 0.000 0.477 166 Y N 1.184 121.336 120.300 -0.246 0.000 2.364 166 Y HA 0.723 5.273 4.550 0.000 0.000 0.340 166 Y C -1.397 174.299 175.900 -0.339 0.000 0.975 166 Y CA -1.335 56.516 58.100 -0.415 0.000 1.089 166 Y CB 1.230 39.402 38.460 -0.480 0.000 1.192 166 Y HN 0.382 nan 8.280 nan 0.000 0.454 167 V N 6.251 125.388 119.914 -1.296 0.000 2.417 167 V HA 0.331 4.451 4.120 0.000 0.000 0.291 167 V C -0.202 175.178 176.094 -1.190 0.000 1.024 167 V CA -0.846 60.833 62.300 -1.035 0.000 0.861 167 V CB 1.313 32.406 31.823 -1.216 0.000 0.985 167 V HN 0.932 nan 8.190 nan 0.000 0.436 168 S N 6.466 121.813 115.700 -0.587 0.000 2.576 168 S HA 0.157 4.627 4.470 0.000 0.000 0.272 168 S C -1.169 173.335 174.600 -0.161 0.000 1.352 168 S CA -0.612 57.409 58.200 -0.299 0.000 1.021 168 S CB 0.460 63.614 63.200 -0.078 0.000 0.887 168 S HN 0.666 nan 8.310 nan 0.000 0.542 169 P HA -0.153 nan 4.420 nan 0.000 0.220 169 P C 0.408 177.435 177.300 -0.455 0.000 1.144 169 P CA 1.591 64.624 63.100 -0.112 0.000 0.800 169 P CB -0.333 31.346 31.700 -0.036 0.000 0.772 170 D N -2.306 117.896 120.400 -0.331 0.000 2.339 170 D HA -0.062 4.578 4.640 0.000 0.000 0.217 170 D C 0.234 176.369 176.300 -0.275 0.000 1.050 170 D CA -0.502 53.268 54.000 -0.383 0.000 0.856 170 D CB -0.912 39.805 40.800 -0.138 0.000 0.922 170 D HN -0.012 nan 8.370 nan 0.000 0.518 171 F N -0.164 119.839 119.950 0.088 0.000 3.084 171 F HA -0.256 4.271 4.527 0.000 0.000 0.286 171 F C 1.228 177.061 175.800 0.054 0.000 0.855 171 F CA -0.021 58.035 58.000 0.094 0.000 1.091 171 F CB -1.914 37.222 39.000 0.226 0.000 1.177 171 F HN 0.179 nan 8.300 nan 0.000 0.542 172 R N -0.912 119.674 120.500 0.143 0.000 2.206 172 R HA 0.229 4.569 4.340 0.000 0.000 0.198 172 R C 0.599 176.942 176.300 0.072 0.000 0.986 172 R CA 0.869 57.028 56.100 0.098 0.000 1.029 172 R CB 0.135 30.469 30.300 0.057 0.000 0.966 172 R HN 0.246 nan 8.270 nan 0.000 0.487 173 T N 1.418 115.997 114.554 0.043 0.000 2.807 173 T HA 0.459 4.809 4.350 0.000 0.000 0.279 173 T C -0.584 174.119 174.700 0.005 0.000 0.993 173 T CA -0.406 61.714 62.100 0.033 0.000 0.970 173 T CB 2.796 71.683 68.868 0.031 0.000 0.950 173 T HN -0.269 nan 8.240 nan 0.000 0.441 174 V N 3.850 123.797 119.914 0.056 0.000 2.376 174 V HA 0.635 4.755 4.120 0.000 0.000 0.287 174 V C 0.291 176.467 176.094 0.136 0.000 1.015 174 V CA -0.803 61.544 62.300 0.079 0.000 0.834 174 V CB 1.453 33.373 31.823 0.161 0.000 1.001 174 V HN 1.078 nan 8.190 nan 0.000 0.428 175 T N 3.910 118.542 114.554 0.131 0.000 2.824 175 T HA 0.631 4.981 4.350 0.000 0.000 0.282 175 T C -2.858 171.919 174.700 0.129 0.000 0.993 175 T CA -2.390 59.794 62.100 0.141 0.000 0.967 175 T CB 2.429 71.356 68.868 0.099 0.000 0.960 175 T HN 0.430 nan 8.240 nan 0.000 0.441 176 P HA 0.218 nan 4.420 nan 0.000 0.271 176 P C 0.322 177.497 177.300 -0.208 0.000 1.216 176 P CA -0.530 62.446 63.100 -0.207 0.000 0.771 176 P CB 0.882 32.486 31.700 -0.159 0.000 0.864 177 I N 2.736 123.118 120.570 -0.312 0.000 2.899 177 I HA 0.276 4.446 4.170 0.000 0.000 0.257 177 I C 1.337 177.321 176.117 -0.221 0.000 1.115 177 I CA 0.568 61.756 61.300 -0.187 0.000 1.451 177 I CB -0.133 37.804 38.000 -0.105 0.000 1.251 177 I HN 0.349 nan 8.210 nan 0.000 0.456 178 I N 0.229 120.615 120.570 -0.308 0.000 2.722 178 I HA 0.249 4.419 4.170 0.000 0.000 0.292 178 I C -1.247 174.685 176.117 -0.308 0.000 1.267 178 I CA -0.357 60.788 61.300 -0.260 0.000 1.036 178 I CB 2.196 40.056 38.000 -0.233 0.000 1.281 178 I HN 0.105 nan 8.210 nan 0.000 0.423 179 Q N 3.779 123.447 119.800 -0.219 0.000 2.962 179 Q HA 0.510 4.850 4.340 0.000 0.000 0.282 179 Q C -0.438 175.492 176.000 -0.117 0.000 1.058 179 Q CA -0.979 54.719 55.803 -0.174 0.000 0.854 179 Q CB 1.256 29.923 28.738 -0.118 0.000 1.441 179 Q HN 0.698 nan 8.270 nan 0.000 0.497 180 N N -0.136 118.521 118.700 -0.071 0.000 2.780 180 N HA -0.151 4.589 4.740 0.000 0.000 0.247 180 N C -1.783 173.689 175.510 -0.063 0.000 1.076 180 N CA 0.420 53.438 53.050 -0.053 0.000 0.688 180 N CB -0.954 37.510 38.487 -0.038 0.000 0.957 180 N HN 0.385 nan 8.380 nan 0.000 0.551 181 I N 0.030 120.551 120.570 -0.082 0.000 2.406 181 I HA 0.195 4.365 4.170 0.000 0.000 0.290 181 I C 0.180 176.260 176.117 -0.062 0.000 0.999 181 I CA -0.738 60.508 61.300 -0.090 0.000 1.124 181 I CB 1.719 39.608 38.000 -0.185 0.000 1.289 181 I HN 0.012 nan 8.210 nan 0.000 0.441 182 S N 5.338 121.018 115.700 -0.034 0.000 3.829 182 S HA 0.170 4.640 4.470 0.000 0.000 0.250 182 S C -0.130 174.413 174.600 -0.095 0.000 1.263 182 S CA -0.298 57.869 58.200 -0.055 0.000 0.955 182 S CB -0.553 62.642 63.200 -0.009 0.000 1.611 182 S HN 0.507 nan 8.310 nan 0.000 0.483 183 V N 0.309 120.134 119.914 -0.149 0.000 4.436 183 V HA -0.200 3.920 4.120 0.000 0.000 0.401 183 V C 0.604 176.594 176.094 -0.172 0.000 0.653 183 V CA 0.149 62.273 62.300 -0.294 0.000 1.676 183 V CB -2.486 29.023 31.823 -0.523 0.000 2.052 183 V HN 0.878 nan 8.190 nan 0.000 0.484 184 A N 3.219 126.011 122.820 -0.048 0.000 2.477 184 A HA 0.664 4.984 4.320 0.000 0.000 0.246 184 A C 0.849 178.535 177.584 0.171 0.000 1.078 184 A CA 0.888 52.946 52.037 0.035 0.000 0.770 184 A CB 0.675 19.696 19.000 0.035 0.000 1.011 184 A HN 0.863 nan 8.150 nan 0.000 0.494 185 N N 1.620 120.424 118.700 0.173 0.000 3.420 185 N HA 0.163 4.903 4.740 0.000 0.000 0.211 185 N C 0.853 176.456 175.510 0.155 0.000 1.201 185 N CA 0.844 54.051 53.050 0.261 0.000 1.134 185 N CB -0.017 38.601 38.487 0.220 0.000 1.366 185 N HN 0.734 nan 8.380 nan 0.000 0.606 186 G N 1.125 109.981 108.800 0.094 0.000 2.503 186 G HA2 0.534 4.494 3.960 0.000 0.000 0.257 186 G HA3 0.534 4.494 3.960 0.000 0.000 0.257 186 G C -0.654 174.304 174.900 0.096 0.000 1.214 186 G CA -0.199 44.939 45.100 0.064 0.000 0.839 186 G HN 0.424 nan 8.290 nan 0.000 0.559 187 I N -0.097 120.535 120.570 0.104 0.000 2.842 187 I HA 0.674 4.844 4.170 0.000 0.000 0.297 187 I C -0.871 175.332 176.117 0.144 0.000 1.380 187 I CA -0.767 60.606 61.300 0.123 0.000 1.018 187 I CB 2.117 40.186 38.000 0.115 0.000 1.311 187 I HN 0.888 nan 8.210 nan 0.000 0.439 188 A N 6.535 129.456 122.820 0.167 0.000 2.605 188 A HA 0.705 5.025 4.320 0.000 0.000 0.294 188 A C -2.278 175.415 177.584 0.183 0.000 1.062 188 A CA -0.511 51.642 52.037 0.193 0.000 0.682 188 A CB 1.548 20.675 19.000 0.211 0.000 1.278 188 A HN 0.625 nan 8.150 nan 0.000 0.410 189 L N 1.819 123.127 121.223 0.142 0.000 2.325 189 L HA 0.550 4.890 4.340 0.000 0.000 0.278 189 L C 1.028 177.950 176.870 0.086 0.000 1.023 189 L CA -0.663 54.212 54.840 0.058 0.000 0.811 189 L CB 2.167 44.250 42.059 0.041 0.000 1.249 189 L HN 0.999 nan 8.230 nan 0.000 0.431 190 S N -0.649 115.086 115.700 0.058 0.000 2.596 190 S HA 0.026 4.496 4.470 0.000 0.000 0.260 190 S C 1.308 175.854 174.600 -0.089 0.000 1.336 190 S CA -0.040 58.192 58.200 0.053 0.000 0.993 190 S CB 1.023 64.255 63.200 0.054 0.000 0.923 190 S HN 0.817 nan 8.310 nan 0.000 0.567 191 T N -1.396 113.058 114.554 -0.167 0.000 2.759 191 T HA -0.200 4.150 4.350 0.000 0.000 0.269 191 T C 1.005 175.679 174.700 -0.043 0.000 1.042 191 T CA 1.524 63.486 62.100 -0.230 0.000 1.140 191 T CB -0.960 67.820 68.868 -0.147 0.000 0.864 191 T HN 0.829 nan 8.240 nan 0.000 0.455 192 D N 1.294 121.679 120.400 -0.026 0.000 2.340 192 D HA 0.019 4.659 4.640 0.000 0.000 0.220 192 D C 0.624 176.917 176.300 -0.013 0.000 1.039 192 D CA 0.068 54.064 54.000 -0.007 0.000 0.866 192 D CB -0.745 40.047 40.800 -0.013 0.000 0.913 192 D HN 0.681 nan 8.370 nan 0.000 0.523 193 E N -0.577 119.611 120.200 -0.020 0.000 2.883 193 E HA -0.286 4.064 4.350 0.000 0.000 0.271 193 E C 0.534 177.090 176.600 -0.074 0.000 1.049 193 E CA 0.763 57.147 56.400 -0.027 0.000 0.817 193 E CB -1.442 28.272 29.700 0.024 0.000 1.407 193 E HN 0.469 nan 8.360 nan 0.000 0.434 194 K N 0.107 120.452 120.400 -0.091 0.000 2.361 194 K HA 0.180 4.500 4.320 0.000 0.000 0.194 194 K C 0.258 176.746 176.600 -0.186 0.000 1.032 194 K CA 0.350 56.565 56.287 -0.120 0.000 1.048 194 K CB 1.144 33.588 32.500 -0.094 0.000 0.842 194 K HN -0.092 nan 8.250 nan 0.000 0.526 195 V N 1.956 121.738 119.914 -0.221 0.000 2.588 195 V HA 0.304 4.424 4.120 0.000 0.000 0.304 195 V C -1.274 174.562 176.094 -0.431 0.000 1.042 195 V CA -1.039 61.041 62.300 -0.367 0.000 0.877 195 V CB 1.953 33.519 31.823 -0.429 0.000 0.996 195 V HN -0.001 nan 8.190 nan 0.000 0.425 196 L N 4.864 125.779 121.223 -0.513 0.000 2.313 196 L HA 0.681 5.021 4.340 0.000 0.000 0.283 196 L C -1.312 175.295 176.870 -0.438 0.000 1.013 196 L CA -0.143 54.436 54.840 -0.435 0.000 0.816 196 L CB 1.375 43.157 42.059 -0.462 0.000 1.236 196 L HN 0.646 nan 8.230 nan 0.000 0.419 197 W N 4.961 126.193 121.300 -0.113 0.000 2.469 197 W HA 0.737 5.397 4.660 0.000 0.000 0.320 197 W C -0.788 175.706 176.519 -0.042 0.000 1.086 197 W CA -0.631 56.673 57.345 -0.068 0.000 1.211 197 W CB 1.742 31.171 29.460 -0.052 0.000 1.298 197 W HN 0.227 nan 8.180 nan 0.000 0.525 198 V N 2.197 122.248 119.914 0.230 0.000 2.808 198 V HA 0.511 4.631 4.120 0.000 0.000 0.308 198 V C -0.169 176.059 176.094 0.222 0.000 1.099 198 V CA -1.100 61.291 62.300 0.153 0.000 0.920 198 V CB 1.930 33.764 31.823 0.019 0.000 1.014 198 V HN 0.540 nan 8.190 nan 0.000 0.425 199 T N 0.186 114.841 114.554 0.169 0.000 2.824 199 T HA 0.646 4.996 4.350 0.000 0.000 0.280 199 T C -0.527 174.259 174.700 0.144 0.000 0.995 199 T CA -0.617 61.585 62.100 0.170 0.000 1.009 199 T CB 1.935 70.833 68.868 0.050 0.000 0.955 199 T HN 0.768 nan 8.240 nan 0.000 0.452 200 E N 2.372 122.682 120.200 0.183 0.000 2.101 200 E HA 0.266 4.616 4.350 0.000 0.000 0.260 200 E C 0.526 177.160 176.600 0.056 0.000 0.897 200 E CA -0.542 55.933 56.400 0.125 0.000 0.744 200 E CB 0.653 30.494 29.700 0.234 0.000 1.140 200 E HN 0.780 nan 8.360 nan 0.000 0.419 201 T N 1.700 116.251 114.554 -0.005 0.000 2.674 201 T HA -0.187 4.163 4.350 0.000 0.000 0.265 201 T C 1.776 176.474 174.700 -0.003 0.000 1.039 201 T CA 2.049 64.133 62.100 -0.027 0.000 1.150 201 T CB -0.268 68.573 68.868 -0.046 0.000 0.864 201 T HN 0.651 nan 8.240 nan 0.000 0.427 202 T N -0.382 114.163 114.554 -0.015 0.000 3.160 202 T HA 0.396 4.746 4.350 0.000 0.000 0.257 202 T C 1.481 176.226 174.700 0.074 0.000 1.147 202 T CA 0.624 62.744 62.100 0.034 0.000 1.064 202 T CB -0.153 68.737 68.868 0.036 0.000 0.949 202 T HN 0.328 nan 8.240 nan 0.000 0.526 203 A N 0.882 123.749 122.820 0.079 0.000 2.508 203 A HA 0.410 4.730 4.320 0.000 0.000 0.250 203 A C 0.766 178.432 177.584 0.137 0.000 1.208 203 A CA -0.372 51.730 52.037 0.107 0.000 0.960 203 A CB -0.063 18.997 19.000 0.100 0.000 1.099 203 A HN 0.341 nan 8.150 nan 0.000 0.542 204 N N 0.422 119.206 118.700 0.140 0.000 2.725 204 N HA -0.135 4.605 4.740 0.000 0.000 0.251 204 N C -0.580 175.120 175.510 0.318 0.000 1.031 204 N CA 1.012 54.199 53.050 0.229 0.000 0.720 204 N CB -0.818 37.813 38.487 0.240 0.000 0.930 204 N HN 0.711 nan 8.380 nan 0.000 0.543 205 R N -0.205 120.433 120.500 0.230 0.000 2.807 205 R HA 0.600 4.940 4.340 0.000 0.000 0.276 205 R C -0.489 175.897 176.300 0.144 0.000 0.979 205 R CA -0.986 55.105 56.100 -0.016 0.000 0.928 205 R CB 1.661 31.746 30.300 -0.358 0.000 1.191 205 R HN 0.066 nan 8.270 nan 0.000 0.471 206 L N 1.987 123.146 121.223 -0.107 0.000 2.322 206 L HA 0.386 4.726 4.340 0.000 0.000 0.281 206 L C -0.874 175.860 176.870 -0.227 0.000 1.014 206 L CA -0.216 54.628 54.840 0.006 0.000 0.815 206 L CB 1.087 43.017 42.059 -0.214 0.000 1.247 206 L HN 0.519 nan 8.230 nan 0.000 0.421 207 H N 4.974 124.057 119.070 0.020 0.000 2.457 207 H HA 0.457 5.013 4.556 0.000 0.000 0.335 207 H C -0.764 174.521 175.328 -0.072 0.000 1.115 207 H CA -0.651 55.367 56.048 -0.049 0.000 1.219 207 H CB 2.019 31.744 29.762 -0.061 0.000 1.471 207 H HN 0.485 nan 8.280 nan 0.000 0.491 208 R N 3.831 124.262 120.500 -0.114 0.000 2.451 208 R HA 0.375 4.715 4.340 0.000 0.000 0.307 208 R C -1.280 174.812 176.300 -0.347 0.000 0.965 208 R CA -0.651 55.182 56.100 -0.446 0.000 0.865 208 R CB 0.607 30.588 30.300 -0.531 0.000 1.174 208 R HN 0.574 nan 8.270 nan 0.000 0.455 209 I N 3.724 124.051 120.570 -0.404 0.000 2.382 209 I HA 0.332 4.502 4.170 0.000 0.000 0.285 209 I C 0.118 176.041 176.117 -0.323 0.000 1.007 209 I CA -0.746 60.376 61.300 -0.295 0.000 1.142 209 I CB 1.935 39.786 38.000 -0.248 0.000 1.289 209 I HN 0.585 nan 8.210 nan 0.000 0.453 210 A N 8.132 130.797 122.820 -0.259 0.000 2.354 210 A HA 0.687 5.007 4.320 0.000 0.000 0.281 210 A C -0.370 177.091 177.584 -0.206 0.000 1.174 210 A CA -0.197 51.700 52.037 -0.233 0.000 0.828 210 A CB 0.213 19.097 19.000 -0.193 0.000 1.099 210 A HN 0.709 nan 8.150 nan 0.000 0.516 211 L N 2.252 123.356 121.223 -0.198 0.000 2.331 211 L HA 0.408 4.748 4.340 0.000 0.000 0.275 211 L C 0.495 177.281 176.870 -0.141 0.000 1.022 211 L CA -0.924 53.815 54.840 -0.169 0.000 0.812 211 L CB 1.178 43.134 42.059 -0.172 0.000 1.257 211 L HN 0.647 nan 8.230 nan 0.000 0.435 212 E N 0.803 120.926 120.200 -0.128 0.000 2.397 212 E HA -0.000 4.350 4.350 0.000 0.000 0.254 212 E C 0.123 176.665 176.600 -0.095 0.000 1.231 212 E CA -0.073 56.261 56.400 -0.109 0.000 0.954 212 E CB 0.642 30.281 29.700 -0.102 0.000 1.024 212 E HN 0.534 nan 8.360 nan 0.000 0.481 213 D N 0.439 120.792 120.400 -0.078 0.000 2.221 213 D HA -0.176 4.464 4.640 0.000 0.000 0.204 213 D C 1.075 177.333 176.300 -0.069 0.000 0.982 213 D CA 1.305 55.266 54.000 -0.065 0.000 0.857 213 D CB -0.017 40.753 40.800 -0.050 0.000 0.934 213 D HN 0.417 nan 8.370 nan 0.000 0.475 214 D N -0.379 119.974 120.400 -0.078 0.000 2.378 214 D HA -0.021 4.619 4.640 0.000 0.000 0.222 214 D C 1.737 177.952 176.300 -0.141 0.000 0.980 214 D CA 0.956 54.903 54.000 -0.088 0.000 0.907 214 D CB -0.615 40.138 40.800 -0.078 0.000 0.899 214 D HN 0.244 nan 8.370 nan 0.000 0.527 215 G N -0.143 108.574 108.800 -0.139 0.000 2.168 215 G HA2 -0.319 3.641 3.960 0.000 0.000 0.263 215 G HA3 -0.319 3.641 3.960 0.000 0.000 0.263 215 G C 0.938 175.701 174.900 -0.230 0.000 0.977 215 G CA 1.291 46.290 45.100 -0.170 0.000 0.659 215 G HN 1.033 nan 8.290 nan 0.000 0.533 216 V N -4.454 115.340 119.914 -0.199 0.000 3.426 216 V HA 0.476 4.596 4.120 0.000 0.000 0.279 216 V C 0.723 176.754 176.094 -0.105 0.000 1.544 216 V CA 0.953 63.154 62.300 -0.165 0.000 1.017 216 V CB 0.621 32.347 31.823 -0.162 0.000 0.821 216 V HN 0.266 nan 8.190 nan 0.000 0.432 217 T N 3.074 117.564 114.554 -0.107 0.000 2.795 217 T HA 0.666 5.016 4.350 0.000 0.000 0.282 217 T C -0.118 174.512 174.700 -0.117 0.000 0.980 217 T CA -0.059 61.982 62.100 -0.099 0.000 1.012 217 T CB 1.807 70.622 68.868 -0.089 0.000 0.936 217 T HN 0.231 nan 8.240 nan 0.000 0.457 218 I N 3.428 123.926 120.570 -0.119 0.000 2.441 218 I HA 0.132 4.302 4.170 0.000 0.000 0.287 218 I C 1.077 177.099 176.117 -0.159 0.000 1.049 218 I CA -0.596 60.620 61.300 -0.140 0.000 1.381 218 I CB 0.717 38.640 38.000 -0.129 0.000 1.409 218 I HN 0.516 nan 8.210 nan 0.000 0.523 219 Q N 7.327 127.014 119.800 -0.189 0.000 2.479 219 Q HA 0.105 4.445 4.340 0.000 0.000 0.267 219 Q C -2.058 173.743 176.000 -0.331 0.000 1.071 219 Q CA -1.395 54.261 55.803 -0.244 0.000 0.935 219 Q CB -0.054 28.529 28.738 -0.259 0.000 1.295 219 Q HN 0.381 nan 8.270 nan 0.000 0.476 220 P HA -0.133 nan 4.420 nan 0.000 0.263 220 P C -0.465 176.201 177.300 -1.057 0.000 1.195 220 P CA 0.341 63.081 63.100 -0.599 0.000 0.762 220 P CB -0.134 31.199 31.700 -0.611 0.000 0.799 221 F N 0.698 120.620 119.950 -0.046 0.000 3.019 221 F HA -0.195 4.332 4.527 0.000 0.000 0.259 221 F C 0.812 176.576 175.800 -0.060 0.000 0.976 221 F CA 0.535 58.507 58.000 -0.047 0.000 0.876 221 F CB -2.813 36.165 39.000 -0.037 0.000 0.784 221 F HN 0.377 nan 8.300 nan 0.000 0.786 222 G N -0.257 108.476 108.800 -0.113 0.000 2.838 222 G HA2 0.417 4.377 3.960 0.000 0.000 0.210 222 G HA3 0.417 4.377 3.960 0.000 0.000 0.210 222 G C 0.558 175.402 174.900 -0.093 0.000 1.153 222 G CA 0.237 45.264 45.100 -0.122 0.000 0.778 222 G HN 1.093 nan 8.290 nan 0.000 0.539 223 A N 1.247 124.033 122.820 -0.057 0.000 2.294 223 A HA 0.665 4.985 4.320 0.000 0.000 0.316 223 A C 0.467 178.042 177.584 -0.015 0.000 1.359 223 A CA 0.015 52.019 52.037 -0.054 0.000 0.956 223 A CB 0.179 19.152 19.000 -0.045 0.000 1.155 223 A HN 0.372 nan 8.150 nan 0.000 0.544 224 T N -0.832 113.695 114.554 -0.045 0.000 2.858 224 T HA 0.752 5.102 4.350 0.000 0.000 0.285 224 T C -0.376 174.253 174.700 -0.119 0.000 1.052 224 T CA -0.636 61.433 62.100 -0.053 0.000 1.009 224 T CB 1.111 69.950 68.868 -0.049 0.000 1.241 224 T HN 0.350 nan 8.240 nan 0.000 0.542 225 I N 2.364 122.838 120.570 -0.161 0.000 2.595 225 I HA 0.286 4.456 4.170 0.000 0.000 0.275 225 I C -1.547 174.435 176.117 -0.224 0.000 1.092 225 I CA -2.177 58.941 61.300 -0.305 0.000 1.145 225 I CB 2.080 39.820 38.000 -0.433 0.000 1.276 225 I HN 0.598 nan 8.210 nan 0.000 0.497 226 P HA -0.105 nan 4.420 nan 0.000 0.226 226 P C -0.276 176.962 177.300 -0.103 0.000 1.153 226 P CA 1.130 64.148 63.100 -0.137 0.000 0.777 226 P CB 0.431 32.072 31.700 -0.099 0.000 0.794 227 Y N -0.965 119.101 120.300 -0.390 0.000 2.513 227 Y HA 0.436 4.986 4.550 0.000 0.000 0.340 227 Y C -1.353 174.226 175.900 -0.535 0.000 1.055 227 Y CA -1.396 56.456 58.100 -0.414 0.000 1.020 227 Y CB 1.298 39.413 38.460 -0.576 0.000 1.301 227 Y HN -0.311 nan 8.280 nan 0.000 0.453 228 Y N 5.796 125.619 120.300 -0.796 0.000 2.356 228 Y HA 0.426 4.976 4.550 0.000 0.000 0.334 228 Y C -0.518 174.998 175.900 -0.639 0.000 0.958 228 Y CA -0.708 57.087 58.100 -0.508 0.000 1.196 228 Y CB 0.521 38.786 38.460 -0.325 0.000 1.137 228 Y HN 0.463 nan 8.280 nan 0.000 0.485 229 F N 0.842 120.764 119.950 -0.046 0.000 2.408 229 F HA 0.417 4.944 4.527 0.000 0.000 0.303 229 F C 0.981 176.818 175.800 0.063 0.000 1.268 229 F CA 0.136 58.199 58.000 0.105 0.000 1.218 229 F CB 0.620 39.738 39.000 0.197 0.000 1.283 229 F HN 0.236 nan 8.300 nan 0.000 0.545 230 T N -0.681 114.072 114.554 0.332 0.000 2.894 230 T HA 0.590 4.940 4.350 0.000 0.000 0.309 230 T C -0.754 174.053 174.700 0.178 0.000 1.208 230 T CA 0.068 62.283 62.100 0.192 0.000 1.016 230 T CB 1.130 70.071 68.868 0.122 0.000 1.192 230 T HN 1.350 nan 8.240 nan 0.000 0.491 231 G N 2.366 111.249 108.800 0.138 0.000 2.675 231 G HA2 -0.001 3.959 3.960 0.000 0.000 0.686 231 G HA3 -0.001 3.959 3.960 0.000 0.000 0.686 231 G C -0.910 174.077 174.900 0.144 0.000 1.215 231 G CA -0.443 44.734 45.100 0.129 0.000 0.777 231 G HN 1.123 nan 8.290 nan 0.000 0.638 232 H N 1.107 120.203 119.070 0.044 0.000 2.548 232 H HA 0.374 4.930 4.556 0.000 0.000 0.331 232 H C 1.140 176.483 175.328 0.025 0.000 1.093 232 H CA 0.513 56.585 56.048 0.041 0.000 1.367 232 H CB 1.415 31.193 29.762 0.027 0.000 1.455 232 H HN 0.710 nan 8.280 nan 0.000 0.519 233 E N 2.460 122.428 120.200 -0.386 0.000 2.057 233 E HA 0.205 4.555 4.350 0.000 0.000 0.190 233 E C 0.337 176.886 176.600 -0.085 0.000 0.969 233 E CA 0.582 56.698 56.400 -0.473 0.000 0.812 233 E CB 0.504 29.997 29.700 -0.343 0.000 0.777 233 E HN 0.886 nan 8.360 nan 0.000 0.455 234 G N 0.135 108.911 108.800 -0.041 0.000 2.313 234 G HA2 0.101 4.062 3.960 0.000 0.000 0.296 234 G HA3 0.101 4.062 3.960 0.000 0.000 0.296 234 G C -2.979 171.827 174.900 -0.157 0.000 1.356 234 G CA -0.998 44.067 45.100 -0.059 0.000 0.833 234 G HN -0.121 nan 8.290 nan 0.000 0.552 235 P HA 0.188 nan 4.420 nan 0.000 0.268 235 P C -0.740 176.441 177.300 -0.198 0.000 1.205 235 P CA 0.461 63.235 63.100 -0.544 0.000 0.771 235 P CB 2.057 33.103 31.700 -1.090 0.000 0.858 236 D N 0.797 121.123 120.400 -0.123 0.000 2.723 236 D HA 0.159 4.799 4.640 0.000 0.000 0.205 236 D C -0.103 176.161 176.300 -0.060 0.000 1.295 236 D CA -0.297 53.681 54.000 -0.038 0.000 1.112 236 D CB 0.878 41.690 40.800 0.020 0.000 1.193 236 D HN 0.267 nan 8.370 nan 0.000 0.610 237 S N -0.737 114.898 115.700 -0.110 0.000 2.584 237 S HA 0.383 4.853 4.470 0.000 0.000 0.270 237 S C 0.336 174.801 174.600 -0.225 0.000 1.346 237 S CA -0.434 57.618 58.200 -0.246 0.000 1.018 237 S CB 0.514 63.320 63.200 -0.658 0.000 0.899 237 S HN 0.573 nan 8.310 nan 0.000 0.542 238 C N -0.117 119.075 119.300 -0.180 0.000 3.318 238 C HA 0.948 5.408 4.460 0.000 0.000 0.322 238 C C -0.441 174.573 174.990 0.040 0.000 1.398 238 C CA -1.278 57.716 59.018 -0.039 0.000 1.339 238 C CB 0.265 28.021 27.740 0.026 0.000 1.668 238 C HN 1.203 nan 8.230 nan 0.000 0.462 239 C N 0.954 120.338 119.300 0.140 0.000 3.288 239 C HA 0.893 5.353 4.460 0.000 0.000 0.318 239 C C -0.463 174.708 174.990 0.303 0.000 1.356 239 C CA -0.663 58.485 59.018 0.217 0.000 1.359 239 C CB 0.481 28.365 27.740 0.241 0.000 1.688 239 C HN 1.410 nan 8.230 nan 0.000 0.467 240 I N 0.063 120.808 120.570 0.291 0.000 3.100 240 I HA 0.938 5.108 4.170 0.000 0.000 0.312 240 I C -0.666 175.649 176.117 0.331 0.000 1.063 240 I CA -0.364 61.114 61.300 0.297 0.000 1.031 240 I CB 1.706 39.779 38.000 0.121 0.000 1.243 240 I HN 0.892 nan 8.210 nan 0.000 0.483 241 D N 0.096 120.656 120.400 0.267 0.000 2.553 241 D HA 0.254 4.894 4.640 0.000 0.000 0.249 241 D C 0.639 176.946 176.300 0.011 0.000 1.062 241 D CA -0.333 53.662 54.000 -0.009 0.000 1.085 241 D CB 1.276 42.072 40.800 -0.008 0.000 1.350 241 D HN 0.621 nan 8.370 nan 0.000 0.575 242 S N -1.104 114.568 115.700 -0.047 0.000 2.500 242 S HA -0.150 4.320 4.470 0.000 0.000 0.239 242 S C 0.537 175.160 174.600 0.039 0.000 0.989 242 S CA 0.787 59.005 58.200 0.029 0.000 0.951 242 S CB -0.371 62.835 63.200 0.010 0.000 0.759 242 S HN 0.444 nan 8.310 nan 0.000 0.523 243 D N 1.206 121.645 120.400 0.065 0.000 2.340 243 D HA 0.177 4.817 4.640 0.000 0.000 0.217 243 D C -0.081 176.254 176.300 0.057 0.000 1.081 243 D CA 0.089 54.136 54.000 0.078 0.000 0.842 243 D CB -0.142 40.756 40.800 0.163 0.000 0.934 243 D HN 0.224 nan 8.370 nan 0.000 0.511 244 D N 0.434 120.864 120.400 0.049 0.000 2.981 244 D HA -0.152 4.488 4.640 0.000 0.000 0.223 244 D C -0.386 175.934 176.300 0.033 0.000 1.151 244 D CA 0.477 54.507 54.000 0.050 0.000 0.827 244 D CB -0.988 39.852 40.800 0.066 0.000 1.101 244 D HN 0.290 nan 8.370 nan 0.000 0.426 245 N N 0.619 119.345 118.700 0.043 0.000 2.530 245 N HA 0.342 5.082 4.740 0.000 0.000 0.277 245 N C 0.223 175.676 175.510 -0.096 0.000 1.168 245 N CA -0.145 52.858 53.050 -0.079 0.000 0.979 245 N CB 1.320 39.741 38.487 -0.110 0.000 1.141 245 N HN 0.247 nan 8.380 nan 0.000 0.459 246 L N 2.537 123.581 121.223 -0.299 0.000 2.296 246 L HA 0.374 4.714 4.340 0.000 0.000 0.286 246 L C -1.155 175.607 176.870 -0.180 0.000 1.023 246 L CA -0.737 53.943 54.840 -0.267 0.000 0.812 246 L CB 0.534 42.185 42.059 -0.679 0.000 1.223 246 L HN 0.499 nan 8.230 nan 0.000 0.421 247 Y N 3.750 124.075 120.300 0.042 0.000 2.342 247 Y HA 0.417 4.967 4.550 0.000 0.000 0.338 247 Y C -0.043 175.885 175.900 0.047 0.000 0.965 247 Y CA -0.757 57.380 58.100 0.061 0.000 1.159 247 Y CB 1.888 40.372 38.460 0.039 0.000 1.157 247 Y HN 0.163 nan 8.280 nan 0.000 0.486 248 V N 3.995 124.024 119.914 0.192 0.000 2.378 248 V HA 0.669 4.789 4.120 0.000 0.000 0.288 248 V C 0.297 176.437 176.094 0.077 0.000 1.016 248 V CA -0.956 61.427 62.300 0.139 0.000 0.840 248 V CB 1.005 32.981 31.823 0.256 0.000 0.994 248 V HN 0.932 nan 8.190 nan 0.000 0.431 252 G N 3.673 112.065 108.800 -0.680 0.000 2.179 252 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 252 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 252 G C 0.412 175.189 174.900 -0.205 0.000 0.977 252 G CA 0.708 45.519 45.100 -0.482 0.000 0.641 252 G HN 0.629 nan 8.290 nan 0.000 0.533 253 Q N -0.582 119.130 119.800 -0.146 0.000 2.189 253 Q HA 0.422 4.762 4.340 0.000 0.000 0.223 253 Q C 1.536 177.497 176.000 -0.065 0.000 0.828 253 Q CA 0.151 55.914 55.803 -0.066 0.000 0.967 253 Q CB 1.130 29.855 28.738 -0.022 0.000 1.139 253 Q HN 1.452 nan 8.270 nan 0.000 0.497 254 G N 3.230 111.973 108.800 -0.095 0.000 2.371 254 G HA2 -0.318 3.642 3.960 0.000 0.000 0.299 254 G HA3 -0.318 3.642 3.960 0.000 0.000 0.299 254 G C -0.075 174.770 174.900 -0.091 0.000 1.014 254 G CA 1.081 46.121 45.100 -0.099 0.000 1.097 254 G HN 0.414 nan 8.290 nan 0.000 0.512 255 R N -2.889 117.571 120.500 -0.067 0.000 2.741 255 R HA 0.735 5.075 4.340 0.000 0.000 0.276 255 R C -1.721 174.565 176.300 -0.023 0.000 1.028 255 R CA -1.070 55.000 56.100 -0.050 0.000 0.865 255 R CB 1.185 31.471 30.300 -0.024 0.000 1.268 255 R HN 0.428 nan 8.270 nan 0.000 0.475 256 V N 1.696 121.602 119.914 -0.013 0.000 2.638 256 V HA 0.476 4.596 4.120 0.000 0.000 0.306 256 V C -0.537 175.561 176.094 0.007 0.000 1.052 256 V CA -0.804 61.507 62.300 0.018 0.000 0.885 256 V CB 1.910 33.751 31.823 0.030 0.000 0.999 256 V HN 0.533 nan 8.190 nan 0.000 0.424 257 L N 4.457 125.695 121.223 0.025 0.000 2.325 257 L HA 0.743 5.083 4.340 0.000 0.000 0.278 257 L C -0.805 175.924 176.870 -0.236 0.000 1.023 257 L CA -0.826 53.942 54.840 -0.120 0.000 0.811 257 L CB 2.161 44.185 42.059 -0.057 0.000 1.249 257 L HN 0.385 nan 8.230 nan 0.000 0.431 258 V N 2.302 121.928 119.914 -0.480 0.000 2.555 258 V HA 0.509 4.629 4.120 0.000 0.000 0.302 258 V C -0.651 174.981 176.094 -0.769 0.000 1.038 258 V CA -0.596 61.391 62.300 -0.522 0.000 0.887 258 V CB 1.680 33.278 31.823 -0.374 0.000 0.991 258 V HN 0.399 nan 8.190 nan 0.000 0.434 259 F N 2.340 122.039 119.950 -0.419 0.000 2.561 259 F HA 0.585 5.112 4.527 0.000 0.000 0.321 259 F C 0.479 176.056 175.800 -0.371 0.000 1.065 259 F CA -0.883 56.883 58.000 -0.391 0.000 0.934 259 F CB 1.666 40.382 39.000 -0.473 0.000 1.215 259 F HN 0.647 nan 8.300 nan 0.000 0.471 260 N N 0.670 119.333 118.700 -0.062 0.000 2.405 260 N HA 0.161 4.901 4.740 0.000 0.000 0.269 260 N C 0.532 176.053 175.510 0.018 0.000 1.249 260 N CA -0.729 52.278 53.050 -0.072 0.000 0.974 260 N CB 0.275 38.734 38.487 -0.046 0.000 1.204 260 N HN 0.692 nan 8.380 nan 0.000 0.565 261 K N -0.643 119.797 120.400 0.068 0.000 2.281 261 K HA -0.105 4.215 4.320 0.000 0.000 0.203 261 K C 0.955 177.763 176.600 0.346 0.000 1.046 261 K CA 1.135 57.546 56.287 0.206 0.000 0.938 261 K CB -0.133 32.452 32.500 0.141 0.000 0.737 261 K HN 0.418 nan 8.250 nan 0.000 0.458 262 R N 0.091 120.764 120.500 0.288 0.000 2.317 262 R HA 0.070 4.410 4.340 0.000 0.000 0.208 262 R C 0.536 177.078 176.300 0.403 0.000 0.914 262 R CA 0.456 56.767 56.100 0.350 0.000 1.060 262 R CB 0.475 30.986 30.300 0.351 0.000 1.015 262 R HN 0.568 nan 8.270 nan 0.000 0.498 263 G N 0.370 109.389 108.800 0.365 0.000 2.132 263 G HA2 -0.290 3.670 3.960 0.000 0.000 0.234 263 G HA3 -0.290 3.670 3.960 0.000 0.000 0.234 263 G C -0.381 174.550 174.900 0.052 0.000 0.989 263 G CA -0.334 44.864 45.100 0.163 0.000 0.676 263 G HN 0.291 nan 8.290 nan 0.000 0.522 264 Y N 1.164 121.541 120.300 0.127 0.000 2.342 264 Y HA 0.509 5.059 4.550 0.000 0.000 0.334 264 Y C -1.627 174.265 175.900 -0.015 0.000 1.067 264 Y CA -2.228 55.928 58.100 0.093 0.000 1.128 264 Y CB 1.804 40.285 38.460 0.036 0.000 1.200 264 Y HN -0.008 nan 8.280 nan 0.000 0.464 265 P HA 0.083 nan 4.420 nan 0.000 0.271 265 P C 0.127 177.276 177.300 -0.251 0.000 1.220 265 P CA 0.432 63.219 63.100 -0.522 0.000 0.768 265 P CB 0.971 32.334 31.700 -0.562 0.000 0.848 266 I N -0.213 120.175 120.570 -0.303 0.000 4.541 266 I HA 0.537 4.707 4.170 0.000 0.000 0.337 266 I C 0.291 176.419 176.117 0.019 0.000 1.338 266 I CA -0.354 60.859 61.300 -0.145 0.000 1.244 266 I CB 0.931 38.775 38.000 -0.261 0.000 1.417 266 I HN 0.335 nan 8.210 nan 0.000 0.501 267 G N 1.167 109.932 108.800 -0.059 0.000 2.673 267 G HA2 0.555 4.515 3.960 0.000 0.000 0.292 267 G HA3 0.555 4.515 3.960 0.000 0.000 0.292 267 G C -2.247 172.598 174.900 -0.091 0.000 1.450 267 G CA -0.425 44.702 45.100 0.046 0.000 0.837 267 G HN 0.188 nan 8.290 nan 0.000 0.505 268 Q N 0.060 119.822 119.800 -0.064 0.000 2.289 268 Q HA 0.628 4.968 4.340 0.000 0.000 0.270 268 Q C -1.612 174.354 176.000 -0.058 0.000 1.038 268 Q CA -0.715 55.048 55.803 -0.068 0.000 0.812 268 Q CB 2.247 30.954 28.738 -0.052 0.000 1.300 268 Q HN 0.520 nan 8.270 nan 0.000 0.427 269 I N 4.801 125.341 120.570 -0.051 0.000 2.410 269 I HA 0.353 4.523 4.170 0.000 0.000 0.286 269 I C -0.699 175.379 176.117 -0.065 0.000 1.009 269 I CA -0.591 60.674 61.300 -0.058 0.000 1.111 269 I CB 1.353 39.322 38.000 -0.051 0.000 1.262 269 I HN 0.454 nan 8.210 nan 0.000 0.443 270 L N 6.079 127.259 121.223 -0.072 0.000 2.325 270 L HA 0.522 4.862 4.340 0.000 0.000 0.279 270 L C -0.300 176.481 176.870 -0.148 0.000 1.054 270 L CA -0.934 53.854 54.840 -0.087 0.000 0.804 270 L CB 1.393 43.416 42.059 -0.061 0.000 1.200 270 L HN 0.368 nan 8.230 nan 0.000 0.436 271 I N 2.942 123.390 120.570 -0.203 0.000 2.353 271 I HA 0.313 4.483 4.170 0.000 0.000 0.293 271 I C -2.059 173.900 176.117 -0.265 0.000 0.992 271 I CA -2.598 58.471 61.300 -0.386 0.000 1.268 271 I CB 0.979 38.711 38.000 -0.448 0.000 1.387 271 I HN 0.221 nan 8.210 nan 0.000 0.478 272 P HA 0.153 nan 4.420 nan 0.000 0.264 272 P C 0.832 178.114 177.300 -0.031 0.000 1.183 272 P CA 0.676 63.731 63.100 -0.075 0.000 0.763 272 P CB 0.552 32.267 31.700 0.024 0.000 0.807 273 G N 3.242 112.050 108.800 0.013 0.000 2.176 273 G HA2 -0.334 3.626 3.960 0.000 0.000 0.253 273 G HA3 -0.334 3.626 3.960 0.000 0.000 0.253 273 G C 1.248 176.200 174.900 0.088 0.000 0.979 273 G CA 0.446 45.593 45.100 0.078 0.000 0.641 273 G HN 0.662 nan 8.290 nan 0.000 0.530 274 R N 0.285 120.794 120.500 0.015 0.000 2.105 274 R HA -0.067 4.273 4.340 0.000 0.000 0.239 274 R C 1.548 177.848 176.300 0.001 0.000 1.135 274 R CA 1.828 57.925 56.100 -0.005 0.000 0.967 274 R CB -0.585 29.693 30.300 -0.037 0.000 0.861 274 R HN 0.294 nan 8.270 nan 0.000 0.442 275 D N 1.124 121.530 120.400 0.011 0.000 2.218 275 D HA -0.126 4.514 4.640 0.000 0.000 0.204 275 D C 0.977 177.283 176.300 0.009 0.000 0.976 275 D CA 1.256 55.261 54.000 0.009 0.000 0.853 275 D CB -0.023 40.785 40.800 0.014 0.000 0.939 275 D HN 0.435 nan 8.370 nan 0.000 0.481 276 E N -0.858 119.361 120.200 0.031 0.000 2.479 276 E HA 0.279 4.629 4.350 0.000 0.000 0.193 276 E C 1.249 177.780 176.600 -0.115 0.000 1.049 276 E CA 0.344 56.752 56.400 0.013 0.000 0.870 276 E CB 0.495 30.275 29.700 0.133 0.000 0.944 276 E HN 0.233 nan 8.360 nan 0.000 0.492 277 G N 0.506 109.247 108.800 -0.099 0.000 2.157 277 G HA2 -0.246 3.714 3.960 0.000 0.000 0.239 277 G HA3 -0.246 3.714 3.960 0.000 0.000 0.239 277 G C 0.126 174.896 174.900 -0.216 0.000 0.982 277 G CA -0.100 44.904 45.100 -0.160 0.000 0.650 277 G HN 0.328 nan 8.290 nan 0.000 0.527 281 R N 2.252 122.644 120.500 -0.180 0.000 4.680 281 R HA 0.177 4.517 4.340 0.000 0.000 0.222 281 R C 0.237 176.522 176.300 -0.025 0.000 1.803 281 R CA -0.105 55.857 56.100 -0.230 0.000 1.560 281 R CB -0.006 30.238 30.300 -0.093 0.000 1.412 281 R HN 0.170 nan 8.270 nan 0.000 0.815 282 S N -0.141 115.536 115.700 -0.038 0.000 2.430 282 S HA 0.042 4.512 4.470 0.000 0.000 0.282 282 S C 1.282 175.949 174.600 0.111 0.000 1.186 282 S CA -0.597 57.619 58.200 0.028 0.000 1.060 282 S CB 1.273 64.459 63.200 -0.024 0.000 0.966 282 S HN 0.476 nan 8.310 nan 0.000 0.501 283 T N -1.082 113.560 114.554 0.146 0.000 2.971 283 T HA 0.275 4.625 4.350 0.000 0.000 0.252 283 T C 0.082 174.860 174.700 0.130 0.000 1.022 283 T CA 0.039 62.240 62.100 0.168 0.000 0.980 283 T CB -0.296 68.676 68.868 0.174 0.000 1.044 283 T HN 0.771 nan 8.240 nan 0.000 0.501 284 H N 1.421 120.514 119.070 0.039 0.000 3.086 284 H HA 0.518 5.074 4.556 0.000 0.000 0.353 284 H C -3.204 172.126 175.328 0.003 0.000 1.134 284 H CA -1.243 54.819 56.048 0.024 0.000 1.248 284 H CB 2.964 32.735 29.762 0.015 0.000 1.878 284 H HN 0.013 nan 8.280 nan 0.000 0.527 285 P HA 0.335 nan 4.420 nan 0.000 0.304 285 P C -1.578 175.770 177.300 0.082 0.000 1.381 285 P CA -0.893 62.219 63.100 0.019 0.000 0.995 285 P CB 2.932 34.610 31.700 -0.037 0.000 1.194 286 Q N 1.434 121.193 119.800 -0.068 0.000 2.403 286 Q HA 0.485 4.825 4.340 0.000 0.000 0.267 286 Q C -1.956 174.000 176.000 -0.073 0.000 0.991 286 Q CA -0.323 55.515 55.803 0.059 0.000 0.906 286 Q CB 1.091 29.980 28.738 0.251 0.000 1.422 286 Q HN 0.256 nan 8.270 nan 0.000 0.400 287 F N 2.740 122.689 119.950 -0.001 0.000 2.384 287 F HA 0.481 5.008 4.527 0.000 0.000 0.338 287 F C 0.645 176.148 175.800 -0.494 0.000 1.103 287 F CA -0.529 57.357 58.000 -0.191 0.000 1.157 287 F CB 0.821 39.702 39.000 -0.197 0.000 1.167 287 F HN 0.426 nan 8.300 nan 0.000 0.529 288 I N 5.290 125.603 120.570 -0.429 0.000 2.517 288 I HA 0.096 4.266 4.170 0.000 0.000 0.285 288 I C -2.045 173.750 176.117 -0.536 0.000 1.106 288 I CA -1.709 59.037 61.300 -0.923 0.000 1.402 288 I CB 0.420 38.152 38.000 -0.447 0.000 1.399 288 I HN 0.268 nan 8.210 nan 0.000 0.535 289 P HA -0.084 nan 4.420 nan 0.000 0.263 289 P C 0.804 178.018 177.300 -0.143 0.000 1.168 289 P CA 0.857 63.815 63.100 -0.238 0.000 0.759 289 P CB 0.415 32.032 31.700 -0.137 0.000 0.782 290 G N 0.998 109.738 108.800 -0.100 0.000 2.189 290 G HA2 -0.240 3.720 3.960 0.000 0.000 0.267 290 G HA3 -0.240 3.720 3.960 0.000 0.000 0.267 290 G C 0.390 175.245 174.900 -0.075 0.000 0.975 290 G CA 0.587 45.645 45.100 -0.070 0.000 0.644 290 G HN 0.837 nan 8.290 nan 0.000 0.537 291 T N -1.178 113.318 114.554 -0.096 0.000 2.864 291 T HA 0.566 4.916 4.350 0.000 0.000 0.289 291 T C 1.021 175.684 174.700 -0.062 0.000 1.082 291 T CA 0.235 62.294 62.100 -0.070 0.000 1.009 291 T CB 0.893 69.726 68.868 -0.059 0.000 1.234 291 T HN 0.519 nan 8.240 nan 0.000 0.526 292 N N 0.748 119.437 118.700 -0.018 0.000 2.235 292 N HA 0.126 4.866 4.740 0.000 0.000 0.209 292 N C 0.246 175.878 175.510 0.202 0.000 1.122 292 N CA -0.480 52.602 53.050 0.053 0.000 0.845 292 N CB 0.400 38.882 38.487 -0.009 0.000 1.004 292 N HN 0.438 nan 8.380 nan 0.000 0.499 293 Q N 1.542 121.394 119.800 0.087 0.000 2.295 293 Q HA 0.196 4.536 4.340 0.000 0.000 0.259 293 Q C -1.164 174.727 176.000 -0.183 0.000 0.976 293 Q CA -0.696 55.066 55.803 -0.068 0.000 0.923 293 Q CB 0.779 29.436 28.738 -0.135 0.000 1.185 293 Q HN 0.334 nan 8.270 nan 0.000 0.410 294 L N 5.308 126.298 121.223 -0.389 0.000 2.307 294 L HA 0.461 4.801 4.340 0.000 0.000 0.282 294 L C -1.120 175.474 176.870 -0.460 0.000 1.051 294 L CA -0.384 54.046 54.840 -0.684 0.000 0.804 294 L CB 1.207 42.745 42.059 -0.869 0.000 1.197 294 L HN 0.618 nan 8.230 nan 0.000 0.431 295 I N 6.108 126.444 120.570 -0.390 0.000 2.441 295 I HA 0.430 4.600 4.170 0.000 0.000 0.295 295 I C -0.299 175.730 176.117 -0.147 0.000 0.994 295 I CA -0.394 60.729 61.300 -0.295 0.000 1.144 295 I CB 1.530 39.373 38.000 -0.262 0.000 1.314 295 I HN 0.523 nan 8.210 nan 0.000 0.445 296 I N 5.456 125.998 120.570 -0.047 0.000 2.533 296 I HA 0.359 4.529 4.170 0.000 0.000 0.290 296 I C -0.202 175.991 176.117 0.127 0.000 1.056 296 I CA -0.640 60.681 61.300 0.036 0.000 1.057 296 I CB 2.161 40.178 38.000 0.029 0.000 1.240 296 I HN 0.617 nan 8.210 nan 0.000 0.423 297 C N 2.835 122.203 119.300 0.114 0.000 2.358 297 C HA 0.919 5.379 4.460 0.000 0.000 0.342 297 C C 0.173 175.245 174.990 0.138 0.000 1.234 297 C CA -0.488 58.602 59.018 0.120 0.000 1.969 297 C CB 0.933 28.704 27.740 0.052 0.000 2.346 297 C HN 0.839 nan 8.230 nan 0.000 0.525 298 S N 1.307 117.106 115.700 0.165 0.000 2.625 298 S HA 0.819 5.289 4.470 0.000 0.000 0.271 298 S C -1.358 173.317 174.600 0.124 0.000 1.161 298 S CA -0.531 57.751 58.200 0.137 0.000 0.820 298 S CB 1.631 64.908 63.200 0.129 0.000 1.137 298 S HN 1.231 nan 8.310 nan 0.000 0.470 299 N N 0.123 118.877 118.700 0.090 0.000 2.525 299 N HA 0.506 5.246 4.740 0.000 0.000 0.270 299 N C -1.534 174.025 175.510 0.083 0.000 1.321 299 N CA -0.661 52.435 53.050 0.078 0.000 0.797 299 N CB 1.510 40.027 38.487 0.050 0.000 1.529 299 N HN 0.366 nan 8.380 nan 0.000 0.491 300 D N 0.149 120.605 120.400 0.093 0.000 2.643 300 D HA 0.363 5.003 4.640 0.000 0.000 0.244 300 D C 0.781 177.143 176.300 0.103 0.000 1.257 300 D CA -0.370 53.697 54.000 0.113 0.000 0.831 300 D CB -0.219 40.674 40.800 0.155 0.000 1.043 300 D HN 0.628 nan 8.370 nan 0.000 0.488 301 I N 0.308 120.936 120.570 0.098 0.000 2.145 301 I HA -0.264 3.906 4.170 0.000 0.000 0.244 301 I C 1.242 177.418 176.117 0.098 0.000 1.075 301 I CA 1.148 62.517 61.300 0.113 0.000 1.332 301 I CB -0.155 37.942 38.000 0.161 0.000 1.033 301 I HN 0.213 nan 8.210 nan 0.000 0.410 305 G N 0.189 109.053 108.800 0.107 0.000 2.583 305 G HA2 0.529 4.489 3.960 0.000 0.000 0.275 305 G HA3 0.529 4.489 3.960 0.000 0.000 0.275 305 G C 0.796 175.735 174.900 0.066 0.000 1.342 305 G CA 0.452 45.606 45.100 0.089 0.000 1.030 305 G HN 0.727 nan 8.290 nan 0.000 0.520 306 G N -1.546 107.281 108.800 0.046 0.000 2.736 306 G HA2 0.542 4.502 3.960 0.000 0.000 0.229 306 G HA3 0.542 4.502 3.960 0.000 0.000 0.229 306 G C -0.207 174.708 174.900 0.025 0.000 1.380 306 G CA -0.017 45.098 45.100 0.027 0.000 1.040 306 G HN 0.772 nan 8.290 nan 0.000 0.568 310 Y N 0.673 121.020 120.300 0.079 0.000 2.596 310 Y HA 0.807 5.357 4.550 0.000 0.000 0.326 310 Y C 0.582 176.458 175.900 -0.039 0.000 1.167 310 Y CA -0.547 57.586 58.100 0.055 0.000 1.246 310 Y CB 2.172 40.638 38.460 0.010 0.000 1.347 310 Y HN 0.467 nan 8.280 nan 0.000 0.515 311 T N 0.717 115.333 114.554 0.103 0.000 2.853 311 T HA 0.722 5.072 4.350 0.000 0.000 0.311 311 T C -1.744 172.910 174.700 -0.075 0.000 1.307 311 T CA -0.459 61.577 62.100 -0.108 0.000 1.019 311 T CB 0.830 69.517 68.868 -0.302 0.000 1.264 311 T HN 0.900 nan 8.240 nan 0.000 0.497 312 V N 0.891 120.715 119.914 -0.151 0.000 3.279 312 V HA 0.721 4.841 4.120 0.000 0.000 0.296 312 V C -1.587 174.400 176.094 -0.178 0.000 1.470 312 V CA -1.291 60.926 62.300 -0.137 0.000 1.065 312 V CB 2.014 33.757 31.823 -0.134 0.000 1.124 312 V HN 0.823 nan 8.190 nan 0.000 0.461 313 N N 1.191 119.783 118.700 -0.179 0.000 2.421 313 N HA 0.664 5.404 4.740 0.000 0.000 0.285 313 N C 0.221 175.608 175.510 -0.206 0.000 1.027 313 N CA 0.490 53.438 53.050 -0.171 0.000 0.918 313 N CB 2.001 40.375 38.487 -0.189 0.000 1.152 313 N HN 1.218 nan 8.380 nan 0.000 0.485 314 G N 0.334 109.109 108.800 -0.042 0.000 2.535 314 G HA2 0.274 4.234 3.960 0.000 0.000 0.282 314 G HA3 0.274 4.234 3.960 0.000 0.000 0.282 314 G C 0.567 175.411 174.900 -0.094 0.000 1.350 314 G CA -0.369 44.768 45.100 0.062 0.000 1.039 314 G HN 0.459 nan 8.290 nan 0.000 0.509 315 F N 0.560 120.554 119.950 0.073 0.000 2.234 315 F HA 0.305 4.832 4.527 0.000 0.000 0.299 315 F C 1.661 177.397 175.800 -0.106 0.000 1.087 315 F CA 1.560 59.427 58.000 -0.222 0.000 1.340 315 F CB 0.067 38.840 39.000 -0.379 0.000 1.031 315 F HN 0.515 nan 8.300 nan 0.000 0.500 316 A N -0.946 121.978 122.820 0.172 0.000 2.588 316 A HA 0.504 4.824 4.320 0.000 0.000 0.290 316 A C -0.672 176.795 177.584 -0.196 0.000 1.136 316 A CA -1.020 51.044 52.037 0.045 0.000 0.681 316 A CB 0.790 19.861 19.000 0.118 0.000 1.282 316 A HN -0.059 nan 8.150 nan 0.000 0.421 317 K N 0.389 120.669 120.400 -0.200 0.000 2.319 317 K HA 0.365 4.685 4.320 0.000 0.000 0.265 317 K C 0.852 177.090 176.600 -0.603 0.000 1.000 317 K CA 0.530 56.620 56.287 -0.328 0.000 0.943 317 K CB 0.448 32.852 32.500 -0.160 0.000 0.950 317 K HN 0.874 nan 8.250 nan 0.000 0.485 318 G N 0.833 109.180 108.800 -0.754 0.000 2.690 318 G HA2 -0.088 3.872 3.960 0.000 0.000 0.239 318 G HA3 -0.088 3.872 3.960 0.000 0.000 0.239 318 G C -0.570 174.187 174.900 -0.239 0.000 1.233 318 G CA -0.089 44.589 45.100 -0.703 0.000 0.847 318 G HN 0.696 nan 8.290 nan 0.000 0.588 319 H N -0.015 118.952 119.070 -0.172 0.000 2.525 319 H HA 0.271 4.827 4.556 0.000 0.000 0.339 319 H C 0.314 175.618 175.328 -0.040 0.000 1.109 319 H CA -0.402 55.603 56.048 -0.071 0.000 1.352 319 H CB 0.980 30.743 29.762 0.001 0.000 1.461 319 H HN 0.217 nan 8.280 nan 0.000 0.533 320 Q N 3.955 123.314 119.800 -0.736 0.000 2.641 320 Q HA 0.116 4.456 4.340 0.000 0.000 0.225 320 Q C 0.097 175.586 176.000 -0.852 0.000 1.309 320 Q CA -0.152 55.270 55.803 -0.635 0.000 0.935 320 Q CB -0.267 28.179 28.738 -0.486 0.000 1.557 320 Q HN 0.761 nan 8.270 nan 0.000 0.563 321 S N 0.129 115.553 115.700 -0.459 0.000 2.633 321 S HA 0.184 4.654 4.470 0.000 0.000 0.257 321 S C 1.108 175.690 174.600 -0.030 0.000 1.265 321 S CA -0.685 57.443 58.200 -0.120 0.000 0.980 321 S CB 0.317 63.612 63.200 0.158 0.000 1.017 321 S HN 0.607 nan 8.310 nan 0.000 0.577 322 F N 2.118 122.063 119.950 -0.008 0.000 2.063 322 F HA -0.283 4.244 4.527 0.000 0.000 0.298 322 F C 2.988 178.887 175.800 0.166 0.000 1.109 322 F CA 2.045 60.041 58.000 -0.005 0.000 1.212 322 F CB -0.147 38.822 39.000 -0.052 0.000 0.973 322 F HN 0.719 nan 8.300 nan 0.000 0.480 323 Q N 0.335 120.229 119.800 0.156 0.000 2.230 323 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 323 Q C 0.214 176.522 176.000 0.512 0.000 0.963 323 Q CA 1.082 56.972 55.803 0.145 0.000 0.866 323 Q CB -0.529 28.285 28.738 0.127 0.000 0.931 323 Q HN 0.554 nan 8.270 nan 0.000 0.452 324 F N 0.000 119.937 119.950 -0.022 0.000 2.286 324 F HA 0.000 4.527 4.527 0.000 0.000 0.279 324 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 324 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574