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_J 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 AKGHQSFQFQ L 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 0.000 176.007 176.000 0.011 0.000 1.003 6 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 6 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 7 D N 1.548 121.959 120.400 0.019 0.000 2.559 7 D HA 0.363 5.003 4.640 0.000 0.000 0.234 7 D C -0.045 176.267 176.300 0.020 0.000 1.226 7 D CA -0.340 53.677 54.000 0.028 0.000 0.830 7 D CB 0.334 41.154 40.800 0.032 0.000 1.028 7 D HN 0.241 nan 8.370 nan 0.000 0.492 8 L N -0.178 121.046 121.223 0.002 0.000 2.472 8 L HA 0.363 4.703 4.340 0.000 0.000 0.260 8 L C -1.815 175.035 176.870 -0.032 0.000 1.209 8 L CA -2.122 52.713 54.840 -0.009 0.000 0.817 8 L CB 0.093 42.136 42.059 -0.025 0.000 1.106 8 L HN -0.152 nan 8.230 nan 0.000 0.479 9 P HA 0.032 nan 4.420 nan 0.000 0.264 9 P C -1.070 176.140 177.300 -0.150 0.000 1.183 9 P CA 0.363 63.428 63.100 -0.059 0.000 0.763 9 P CB 0.525 32.195 31.700 -0.050 0.000 0.807 10 T N 3.081 117.501 114.554 -0.223 0.000 2.900 10 T HA 0.486 4.836 4.350 0.000 0.000 0.295 10 T C -0.421 173.844 174.700 -0.725 0.000 1.044 10 T CA -0.605 61.186 62.100 -0.516 0.000 0.995 10 T CB 0.806 69.239 68.868 -0.724 0.000 1.072 10 T HN 0.120 nan 8.240 nan 0.000 0.473 11 L N 2.902 123.606 121.223 -0.864 0.000 2.275 11 L HA 0.593 4.933 4.340 0.000 0.000 0.288 11 L C -1.010 175.196 176.870 -1.106 0.000 1.046 11 L CA -0.594 53.650 54.840 -0.994 0.000 0.805 11 L CB 0.475 41.641 42.059 -1.489 0.000 1.193 11 L HN 0.544 nan 8.230 nan 0.000 0.426 12 F N 1.011 120.752 119.950 -0.350 0.000 2.556 12 F HA 0.337 4.864 4.527 0.000 0.000 0.327 12 F C -0.048 175.806 175.800 0.088 0.000 1.059 12 F CA -0.602 57.323 58.000 -0.124 0.000 0.953 12 F CB 1.023 40.005 39.000 -0.030 0.000 1.227 12 F HN 0.201 nan 8.300 nan 0.000 0.478 13 Y N 1.332 121.902 120.300 0.449 0.000 2.724 13 Y HA 0.240 4.790 4.550 0.000 0.000 0.354 13 Y C 0.519 176.537 175.900 0.196 0.000 1.270 13 Y CA -0.500 57.783 58.100 0.305 0.000 1.902 13 Y CB -0.395 38.184 38.460 0.199 0.000 1.981 13 Y HN 0.450 nan 8.280 nan 0.000 0.428 14 S N -0.702 115.188 115.700 0.317 0.000 2.607 14 S HA 0.854 5.324 4.470 0.000 0.000 0.303 14 S C 0.672 175.357 174.600 0.141 0.000 1.086 14 S CA -0.334 57.976 58.200 0.184 0.000 0.995 14 S CB 1.826 65.105 63.200 0.131 0.000 1.084 14 S HN 0.798 nan 8.310 nan 0.000 0.507 15 G N 2.448 111.301 108.800 0.087 0.000 2.614 15 G HA2 -0.320 3.640 3.960 0.000 0.000 0.303 15 G HA3 -0.320 3.640 3.960 0.000 0.000 0.303 15 G C 0.601 175.536 174.900 0.058 0.000 1.270 15 G CA 0.514 45.651 45.100 0.061 0.000 0.988 15 G HN 0.751 nan 8.290 nan 0.000 0.551 16 K N 0.550 120.978 120.400 0.047 0.000 2.360 16 K HA 0.030 4.350 4.320 0.000 0.000 0.201 16 K C 2.786 179.407 176.600 0.034 0.000 1.046 16 K CA 1.327 57.631 56.287 0.029 0.000 0.945 16 K CB -0.415 32.100 32.500 0.026 0.000 0.750 16 K HN 0.334 nan 8.250 nan 0.000 0.464 17 S N 1.038 116.787 115.700 0.082 0.000 2.481 17 S HA -0.048 4.422 4.470 0.000 0.000 0.231 17 S C 1.472 176.145 174.600 0.122 0.000 0.996 17 S CA 0.509 58.768 58.200 0.098 0.000 0.942 17 S CB -0.116 63.228 63.200 0.240 0.000 0.768 17 S HN 0.433 nan 8.310 nan 0.000 0.520 18 N N 0.800 119.571 118.700 0.118 0.000 2.280 18 N HA 0.090 4.830 4.740 0.000 0.000 0.192 18 N C 0.251 175.742 175.510 -0.032 0.000 1.109 18 N CA -0.124 52.971 53.050 0.075 0.000 0.855 18 N CB 0.282 38.822 38.487 0.089 0.000 0.974 18 N HN 0.176 nan 8.380 nan 0.000 0.482 19 S N -0.567 115.109 115.700 -0.040 0.000 2.601 19 S HA 0.413 4.883 4.470 0.000 0.000 0.271 19 S C 1.169 175.688 174.600 -0.135 0.000 1.305 19 S CA -0.257 57.891 58.200 -0.086 0.000 1.022 19 S CB 1.605 64.754 63.200 -0.086 0.000 0.940 19 S HN 0.291 nan 8.310 nan 0.000 0.525 20 A N 2.929 125.653 122.820 -0.161 0.000 1.929 20 A HA 0.140 4.460 4.320 0.000 0.000 0.216 20 A C 1.022 178.377 177.584 -0.381 0.000 1.176 20 A CA 1.368 53.293 52.037 -0.187 0.000 0.628 20 A CB -0.417 18.498 19.000 -0.141 0.000 0.816 20 A HN 1.521 nan 8.150 nan 0.000 0.444 21 V N -2.674 116.928 119.914 -0.519 0.000 2.502 21 V HA 0.328 4.448 4.120 0.000 0.000 0.261 21 V C -3.007 172.687 176.094 -0.666 0.000 0.996 21 V CA -2.093 59.532 62.300 -1.125 0.000 1.095 21 V CB 0.394 31.769 31.823 -0.747 0.000 1.325 21 V HN 0.247 nan 8.190 nan 0.000 0.574 22 P HA 0.285 nan 4.420 nan 0.000 0.267 22 P C -0.224 177.118 177.300 0.070 0.000 1.205 22 P CA 0.368 63.416 63.100 -0.087 0.000 0.765 22 P CB 1.447 33.132 31.700 -0.025 0.000 0.828 23 I N 5.519 126.126 120.570 0.060 0.000 2.287 23 I HA 0.428 4.598 4.170 0.000 0.000 0.290 23 I C 0.640 176.808 176.117 0.084 0.000 1.069 23 I CA -0.265 61.098 61.300 0.105 0.000 1.237 23 I CB 0.312 38.354 38.000 0.070 0.000 1.418 23 I HN 0.343 nan 8.210 nan 0.000 0.481 24 I N 3.754 124.389 120.570 0.108 0.000 2.908 24 I HA 0.344 4.514 4.170 0.000 0.000 0.300 24 I C -0.839 175.334 176.117 0.094 0.000 1.385 24 I CA -0.137 61.211 61.300 0.081 0.000 1.004 24 I CB 2.362 40.400 38.000 0.063 0.000 1.309 24 I HN 0.340 nan 8.210 nan 0.000 0.449 25 S N 3.459 119.202 115.700 0.072 0.000 2.654 25 S HA 0.309 4.779 4.470 0.000 0.000 0.283 25 S C 0.720 175.363 174.600 0.071 0.000 1.180 25 S CA -0.657 57.590 58.200 0.077 0.000 1.021 25 S CB 1.731 64.964 63.200 0.055 0.000 1.018 25 S HN 0.692 nan 8.310 nan 0.000 0.532 26 E N 1.392 121.647 120.200 0.091 0.000 2.130 26 E HA -0.180 4.170 4.350 0.000 0.000 0.196 26 E C 1.969 178.595 176.600 0.043 0.000 0.998 26 E CA 1.625 58.069 56.400 0.073 0.000 0.806 26 E CB -0.221 29.545 29.700 0.111 0.000 0.738 26 E HN 0.716 nan 8.360 nan 0.000 0.459 27 S N 0.666 116.391 115.700 0.043 0.000 2.469 27 S HA -0.134 4.336 4.470 0.000 0.000 0.238 27 S C 1.466 176.081 174.600 0.024 0.000 0.998 27 S CA 1.009 59.227 58.200 0.030 0.000 0.957 27 S CB -0.038 63.179 63.200 0.029 0.000 0.764 27 S HN 0.173 nan 8.310 nan 0.000 0.514 28 E N 0.410 120.626 120.200 0.027 0.000 2.481 28 E HA 0.388 4.738 4.350 0.000 0.000 0.198 28 E C -0.120 176.493 176.600 0.022 0.000 1.027 28 E CA -0.273 56.142 56.400 0.024 0.000 0.900 28 E CB 0.155 29.872 29.700 0.027 0.000 0.993 28 E HN 0.499 nan 8.360 nan 0.000 0.482 29 L N 1.946 123.178 121.223 0.015 0.000 2.483 29 L HA 0.003 4.343 4.340 0.000 0.000 0.276 29 L C 0.798 177.675 176.870 0.013 0.000 1.213 29 L CA 0.027 54.869 54.840 0.005 0.000 0.843 29 L CB 0.340 42.382 42.059 -0.028 0.000 1.107 29 L HN 0.197 nan 8.230 nan 0.000 0.487 30 Q N 2.220 122.038 119.800 0.031 0.000 2.247 30 Q HA 0.043 4.383 4.340 0.000 0.000 0.288 30 Q C -1.032 174.970 176.000 0.003 0.000 1.079 30 Q CA 0.317 56.142 55.803 0.037 0.000 0.932 30 Q CB 0.474 29.259 28.738 0.078 0.000 1.133 30 Q HN 0.606 nan 8.270 nan 0.000 0.377 31 T N 5.899 120.450 114.554 -0.005 0.000 2.876 31 T HA 0.673 5.023 4.350 0.000 0.000 0.289 31 T C -0.387 174.295 174.700 -0.029 0.000 1.014 31 T CA -0.665 61.420 62.100 -0.024 0.000 0.986 31 T CB 0.852 69.711 68.868 -0.015 0.000 1.021 31 T HN 0.657 nan 8.240 nan 0.000 0.458 32 I N -1.369 119.172 120.570 -0.049 0.000 3.074 32 I HA 0.759 4.929 4.170 0.000 0.000 0.310 32 I C -0.930 175.158 176.117 -0.047 0.000 1.153 32 I CA -1.001 60.271 61.300 -0.048 0.000 0.993 32 I CB 2.577 40.531 38.000 -0.077 0.000 1.237 32 I HN 0.362 nan 8.210 nan 0.000 0.443 33 T N 3.026 117.559 114.554 -0.035 0.000 2.770 33 T HA 0.656 5.006 4.350 0.000 0.000 0.283 33 T C 0.196 174.882 174.700 -0.023 0.000 0.988 33 T CA -0.359 61.720 62.100 -0.036 0.000 0.957 33 T CB 1.360 70.216 68.868 -0.020 0.000 0.930 33 T HN 0.827 nan 8.240 nan 0.000 0.443 34 A N 3.664 126.462 122.820 -0.035 0.000 2.425 34 A HA 0.399 4.719 4.320 0.000 0.000 0.242 34 A C 0.312 177.972 177.584 0.127 0.000 1.077 34 A CA -0.234 51.817 52.037 0.023 0.000 0.781 34 A CB 0.223 19.231 19.000 0.013 0.000 1.020 34 A HN 0.833 nan 8.150 nan 0.000 0.494 35 E N 1.014 121.316 120.200 0.169 0.000 2.221 35 E HA 0.394 4.744 4.350 0.000 0.000 0.268 35 E C -2.607 174.137 176.600 0.240 0.000 0.933 35 E CA -2.019 54.497 56.400 0.193 0.000 0.809 35 E CB 1.203 30.968 29.700 0.109 0.000 1.190 35 E HN 0.394 nan 8.360 nan 0.000 0.406 36 P HA -0.091 nan 4.420 nan 0.000 0.265 36 P C -0.792 176.525 177.300 0.029 0.000 1.193 36 P CA 0.351 63.384 63.100 -0.112 0.000 0.765 36 P CB 0.421 32.061 31.700 -0.101 0.000 0.823 37 W N 5.195 126.353 121.300 -0.236 0.000 3.298 37 W HA 0.363 5.023 4.660 0.000 0.000 0.239 37 W C -0.978 175.456 176.519 -0.141 0.000 1.082 37 W CA 0.457 57.719 57.345 -0.138 0.000 1.711 37 W CB 0.716 30.118 29.460 -0.097 0.000 0.944 37 W HN 0.119 nan 8.180 nan 0.000 0.712 38 L N 2.510 123.642 121.223 -0.153 0.000 2.710 38 L HA 0.263 4.604 4.340 0.000 0.000 0.262 38 L C -1.145 175.596 176.870 -0.215 0.000 0.940 38 L CA -0.260 54.388 54.840 -0.319 0.000 0.944 38 L CB 1.468 43.202 42.059 -0.543 0.000 1.348 38 L HN -0.003 nan 8.230 nan 0.000 0.425 39 E N 4.347 124.421 120.200 -0.211 0.000 2.259 39 E HA 0.171 4.521 4.350 0.000 0.000 0.281 39 E C 0.522 177.019 176.600 -0.173 0.000 1.037 39 E CA -0.538 55.756 56.400 -0.176 0.000 0.854 39 E CB 0.987 30.603 29.700 -0.141 0.000 1.051 39 E HN 0.590 nan 8.360 nan 0.000 0.409 40 I N 2.270 122.728 120.570 -0.187 0.000 2.852 40 I HA 0.007 4.177 4.170 0.000 0.000 0.264 40 I C 0.956 176.973 176.117 -0.167 0.000 1.179 40 I CA 0.726 61.878 61.300 -0.246 0.000 1.480 40 I CB -0.347 37.410 38.000 -0.406 0.000 1.111 40 I HN 0.371 nan 8.210 nan 0.000 0.441 41 S N -0.355 115.279 115.700 -0.112 0.000 2.586 41 S HA 0.252 4.722 4.470 0.000 0.000 0.277 41 S C 0.298 174.878 174.600 -0.032 0.000 1.131 41 S CA -0.635 57.535 58.200 -0.050 0.000 0.848 41 S CB 1.143 64.333 63.200 -0.017 0.000 1.091 41 S HN -0.020 nan 8.310 nan 0.000 0.453 42 K N 1.514 121.906 120.400 -0.013 0.000 2.365 42 K HA 0.141 4.461 4.320 0.000 0.000 0.197 42 K C 0.708 177.317 176.600 0.014 0.000 1.042 42 K CA 0.334 56.618 56.287 -0.005 0.000 0.987 42 K CB -0.240 32.258 32.500 -0.002 0.000 0.779 42 K HN 0.439 nan 8.250 nan 0.000 0.484 43 K N 0.968 121.382 120.400 0.023 0.000 2.126 43 K HA 0.199 4.519 4.320 0.000 0.000 0.257 43 K C -0.043 176.586 176.600 0.049 0.000 1.007 43 K CA -0.180 56.133 56.287 0.043 0.000 0.928 43 K CB 0.921 33.453 32.500 0.054 0.000 1.013 43 K HN 0.050 nan 8.250 nan 0.000 0.473 44 G N 3.776 112.618 108.800 0.070 0.000 2.394 44 G HA2 0.363 4.323 3.960 0.000 0.000 0.298 44 G HA3 0.363 4.323 3.960 0.000 0.000 0.298 44 G C -0.642 174.317 174.900 0.098 0.000 1.087 44 G CA -0.424 44.726 45.100 0.083 0.000 1.035 44 G HN 0.404 nan 8.290 nan 0.000 0.420 45 L N 1.599 122.857 121.223 0.057 0.000 2.346 45 L HA 0.354 4.694 4.340 0.000 0.000 0.274 45 L C 0.164 177.011 176.870 -0.040 0.000 1.007 45 L CA -1.083 53.779 54.840 0.038 0.000 0.818 45 L CB 2.495 44.576 42.059 0.036 0.000 1.284 45 L HN 0.407 nan 8.230 nan 0.000 0.424 46 Q N 3.086 122.779 119.800 -0.179 0.000 2.837 46 Q HA 0.287 4.627 4.340 0.000 0.000 0.235 46 Q C -0.742 175.147 176.000 -0.184 0.000 1.348 46 Q CA 0.055 55.671 55.803 -0.311 0.000 0.990 46 Q CB -0.295 27.872 28.738 -0.953 0.000 1.570 46 Q HN 0.434 nan 8.270 nan 0.000 0.575 47 L N 2.085 123.257 121.223 -0.085 0.000 2.514 47 L HA 0.184 4.524 4.340 0.000 0.000 0.280 47 L C 0.644 177.495 176.870 -0.031 0.000 1.223 47 L CA 0.575 55.378 54.840 -0.062 0.000 0.864 47 L CB 0.277 42.298 42.059 -0.064 0.000 1.118 47 L HN 0.545 nan 8.230 nan 0.000 0.494 48 E N 0.519 120.701 120.200 -0.031 0.000 2.432 48 E HA 0.237 4.587 4.350 0.000 0.000 0.279 48 E C -0.243 176.301 176.600 -0.092 0.000 1.099 48 E CA 0.107 56.502 56.400 -0.009 0.000 0.859 48 E CB 1.757 31.449 29.700 -0.013 0.000 1.402 48 E HN 0.647 nan 8.360 nan 0.000 0.451 49 G N 1.533 110.220 108.800 -0.188 0.000 2.338 49 G HA2 -0.260 3.700 3.960 0.000 0.000 0.296 49 G HA3 -0.260 3.700 3.960 0.000 0.000 0.296 49 G C 0.130 174.780 174.900 -0.416 0.000 1.040 49 G CA 0.824 45.713 45.100 -0.352 0.000 1.004 49 G HN 0.190 nan 8.290 nan 0.000 0.509 50 L N 0.033 120.860 121.223 -0.660 0.000 2.456 50 L HA 0.357 4.697 4.340 0.000 0.000 0.272 50 L C 0.852 177.592 176.870 -0.217 0.000 1.189 50 L CA 0.058 54.690 54.840 -0.347 0.000 0.846 50 L CB 0.693 42.615 42.059 -0.227 0.000 1.111 50 L HN 0.453 nan 8.230 nan 0.000 0.475 51 N N 1.932 120.548 118.700 -0.141 0.000 2.827 51 N HA 0.275 5.015 4.740 0.000 0.000 0.248 51 N C -1.646 173.896 175.510 0.052 0.000 1.074 51 N CA -0.541 52.540 53.050 0.053 0.000 1.042 51 N CB 1.224 39.774 38.487 0.105 0.000 1.684 51 N HN 0.184 nan 8.380 nan 0.000 0.542 52 F N 1.433 121.518 119.950 0.224 0.000 2.397 52 F HA 0.279 4.806 4.527 0.000 0.000 0.331 52 F C 0.991 176.943 175.800 0.254 0.000 1.090 52 F CA -0.371 57.797 58.000 0.281 0.000 1.065 52 F CB 0.881 40.054 39.000 0.289 0.000 1.184 52 F HN 0.442 nan 8.300 nan 0.000 0.499 53 D N 0.495 121.192 120.400 0.495 0.000 2.451 53 D HA 0.198 4.838 4.640 0.000 0.000 0.259 53 D C 1.153 177.635 176.300 0.303 0.000 1.201 53 D CA -0.688 53.502 54.000 0.316 0.000 1.028 53 D CB 0.460 41.509 40.800 0.414 0.000 1.095 53 D HN 0.514 nan 8.370 nan 0.000 0.539 54 R N -1.082 119.527 120.500 0.182 0.000 2.159 54 R HA -0.145 4.195 4.340 0.000 0.000 0.237 54 R C 1.301 177.765 176.300 0.274 0.000 1.131 54 R CA 1.191 57.441 56.100 0.250 0.000 0.982 54 R CB 0.010 30.397 30.300 0.146 0.000 0.868 54 R HN 0.417 nan 8.270 nan 0.000 0.453 55 Q N -0.840 119.104 119.800 0.240 0.000 2.444 55 Q HA 0.090 4.430 4.340 0.000 0.000 0.206 55 Q C 1.009 177.134 176.000 0.209 0.000 0.948 55 Q CA 0.916 56.836 55.803 0.195 0.000 0.946 55 Q CB 0.860 29.701 28.738 0.170 0.000 1.027 55 Q HN 0.599 nan 8.270 nan 0.000 0.513 56 G N 0.913 109.889 108.800 0.293 0.000 2.136 56 G HA2 -0.210 3.750 3.960 0.000 0.000 0.242 56 G HA3 -0.210 3.750 3.960 0.000 0.000 0.242 56 G C -0.044 175.098 174.900 0.404 0.000 0.989 56 G CA -0.111 45.169 45.100 0.300 0.000 0.682 56 G HN 0.201 nan 8.290 nan 0.000 0.522 57 Q N -0.112 119.895 119.800 0.346 0.000 2.259 57 Q HA 0.503 4.843 4.340 0.000 0.000 0.249 57 Q C 0.328 176.395 176.000 0.113 0.000 0.914 57 Q CA -0.717 55.201 55.803 0.192 0.000 0.904 57 Q CB 1.868 30.626 28.738 0.033 0.000 1.213 57 Q HN 0.333 nan 8.270 nan 0.000 0.428 58 L N 3.726 124.874 121.223 -0.125 0.000 2.290 58 L HA 0.417 4.757 4.340 0.000 0.000 0.284 58 L C -1.230 175.373 176.870 -0.444 0.000 1.078 58 L CA -0.063 54.475 54.840 -0.504 0.000 0.815 58 L CB -0.145 41.628 42.059 -0.476 0.000 1.162 58 L HN 0.485 nan 8.230 nan 0.000 0.435 59 F N 5.972 125.783 119.950 -0.233 0.000 2.480 59 F HA 0.674 5.201 4.527 0.000 0.000 0.329 59 F C 0.425 176.150 175.800 -0.125 0.000 1.091 59 F CA -0.435 57.507 58.000 -0.096 0.000 0.972 59 F CB 1.782 40.762 39.000 -0.033 0.000 1.150 59 F HN 0.481 nan 8.300 nan 0.000 0.467 60 L N 1.686 122.999 121.223 0.151 0.000 2.963 60 L HA 0.924 5.264 4.340 0.000 0.000 0.273 60 L C -2.027 174.951 176.870 0.179 0.000 1.078 60 L CA -1.328 53.552 54.840 0.066 0.000 0.970 60 L CB 2.174 44.212 42.059 -0.035 0.000 1.564 60 L HN 0.523 nan 8.230 nan 0.000 0.381 61 L N -1.969 119.337 121.223 0.137 0.000 2.801 61 L HA 0.766 5.106 4.340 0.000 0.000 0.264 61 L C -1.930 175.032 176.870 0.153 0.000 1.086 61 L CA -0.462 54.499 54.840 0.202 0.000 0.920 61 L CB 1.332 43.416 42.059 0.042 0.000 1.529 61 L HN 0.781 nan 8.230 nan 0.000 0.399 62 D N -0.260 120.238 120.400 0.164 0.000 2.505 62 D HA 0.371 5.011 4.640 0.000 0.000 0.249 62 D C 0.399 176.690 176.300 -0.015 0.000 1.082 62 D CA -0.545 53.486 54.000 0.053 0.000 0.839 62 D CB 2.411 43.289 40.800 0.130 0.000 1.317 62 D HN 0.363 nan 8.370 nan 0.000 0.497 63 V N 2.680 122.510 119.914 -0.140 0.000 2.255 63 V HA -0.255 3.865 4.120 0.000 0.000 0.247 63 V C 2.207 178.372 176.094 0.118 0.000 1.051 63 V CA 1.502 63.753 62.300 -0.080 0.000 1.018 63 V CB -0.927 30.782 31.823 -0.192 0.000 0.641 63 V HN 0.606 nan 8.190 nan 0.000 0.445 64 F N 0.186 120.186 119.950 0.083 0.000 2.171 64 F HA -0.151 4.376 4.527 0.000 0.000 0.300 64 F C 2.519 178.346 175.800 0.044 0.000 1.090 64 F CA 1.414 59.459 58.000 0.073 0.000 1.293 64 F CB -0.120 38.932 39.000 0.087 0.000 1.013 64 F HN 0.218 nan 8.300 nan 0.000 0.486 65 E N -0.798 119.530 120.200 0.214 0.000 2.431 65 E HA 0.129 4.479 4.350 0.000 0.000 0.200 65 E C 1.604 178.234 176.600 0.050 0.000 0.995 65 E CA 0.425 56.895 56.400 0.117 0.000 0.915 65 E CB 0.562 30.325 29.700 0.104 0.000 0.930 65 E HN 0.402 nan 8.360 nan 0.000 0.496 66 G N 2.176 111.002 108.800 0.043 0.000 2.162 66 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 66 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 66 G C 0.033 174.879 174.900 -0.090 0.000 0.976 66 G CA 0.041 45.135 45.100 -0.009 0.000 0.655 66 G HN 0.153 nan 8.290 nan 0.000 0.533 67 N N 0.083 118.712 118.700 -0.117 0.000 2.441 67 N HA 0.345 5.085 4.740 0.000 0.000 0.251 67 N C 0.307 175.555 175.510 -0.436 0.000 1.242 67 N CA 0.484 53.326 53.050 -0.346 0.000 0.898 67 N CB 0.768 38.962 38.487 -0.489 0.000 1.100 67 N HN 0.338 nan 8.380 nan 0.000 0.443 68 I N 2.611 122.801 120.570 -0.633 0.000 2.418 68 I HA 0.303 4.473 4.170 0.000 0.000 0.287 68 I C -0.763 175.073 176.117 -0.468 0.000 1.008 68 I CA -0.590 60.423 61.300 -0.478 0.000 1.104 68 I CB 0.693 38.246 38.000 -0.744 0.000 1.264 68 I HN 0.199 nan 8.210 nan 0.000 0.438 69 F N 5.048 124.953 119.950 -0.075 0.000 2.458 69 F HA 0.536 5.063 4.527 0.000 0.000 0.330 69 F C 0.248 175.978 175.800 -0.117 0.000 1.082 69 F CA -0.836 57.119 58.000 -0.075 0.000 0.995 69 F CB 1.328 40.277 39.000 -0.084 0.000 1.170 69 F HN 0.260 nan 8.300 nan 0.000 0.478 70 K N 3.411 123.794 120.400 -0.028 0.000 2.463 70 K HA 0.701 5.021 4.320 0.000 0.000 0.255 70 K C -1.602 174.866 176.600 -0.220 0.000 0.942 70 K CA -0.324 55.723 56.287 -0.401 0.000 0.814 70 K CB 1.151 33.373 32.500 -0.463 0.000 1.122 70 K HN 0.701 nan 8.250 nan 0.000 0.425 71 I N 2.785 123.207 120.570 -0.246 0.000 2.569 71 I HA 0.230 4.400 4.170 0.000 0.000 0.296 71 I C -0.386 175.692 176.117 -0.066 0.000 1.028 71 I CA -1.123 60.108 61.300 -0.115 0.000 1.082 71 I CB 1.933 39.894 38.000 -0.065 0.000 1.264 71 I HN 0.566 nan 8.210 nan 0.000 0.429 72 N N 7.677 126.357 118.700 -0.034 0.000 2.500 72 N HA 0.224 4.964 4.740 0.000 0.000 0.236 72 N C -1.758 173.790 175.510 0.065 0.000 1.022 72 N CA -1.987 51.076 53.050 0.020 0.000 0.935 72 N CB 1.568 40.053 38.487 -0.003 0.000 1.147 72 N HN 0.329 nan 8.380 nan 0.000 0.512 73 P HA -0.152 nan 4.420 nan 0.000 0.221 73 P C 0.764 178.195 177.300 0.218 0.000 1.145 73 P CA 1.085 64.418 63.100 0.387 0.000 0.795 73 P CB 0.730 32.751 31.700 0.535 0.000 0.775 74 E N 0.662 120.934 120.200 0.119 0.000 2.021 74 E HA -0.104 4.246 4.350 0.000 0.000 0.189 74 E C 2.058 178.658 176.600 0.000 0.000 0.980 74 E CA 2.154 58.594 56.400 0.066 0.000 0.803 74 E CB -0.891 28.842 29.700 0.055 0.000 0.766 74 E HN 0.218 nan 8.360 nan 0.000 0.449 75 T N -2.233 112.308 114.554 -0.021 0.000 3.067 75 T HA 0.136 4.486 4.350 0.000 0.000 0.257 75 T C 0.563 175.196 174.700 -0.112 0.000 1.105 75 T CA 0.463 62.530 62.100 -0.055 0.000 1.104 75 T CB -0.171 68.675 68.868 -0.037 0.000 0.925 75 T HN 0.237 nan 8.240 nan 0.000 0.498 76 K N 1.153 121.463 120.400 -0.150 0.000 3.230 76 K HA -0.165 4.155 4.320 0.000 0.000 0.285 76 K C -0.049 176.445 176.600 -0.178 0.000 1.196 76 K CA 0.769 56.903 56.287 -0.255 0.000 0.838 76 K CB -1.520 30.757 32.500 -0.373 0.000 1.262 76 K HN 0.833 nan 8.250 nan 0.000 0.492 77 E N 1.370 121.505 120.200 -0.109 0.000 2.313 77 E HA 0.276 4.626 4.350 0.000 0.000 0.276 77 E C -0.477 176.083 176.600 -0.067 0.000 1.031 77 E CA -0.374 55.980 56.400 -0.076 0.000 0.857 77 E CB 0.651 30.323 29.700 -0.048 0.000 1.040 77 E HN 0.212 nan 8.360 nan 0.000 0.408 78 I N 4.488 125.031 120.570 -0.045 0.000 2.354 78 I HA 0.313 4.483 4.170 0.000 0.000 0.292 78 I C -0.053 176.083 176.117 0.031 0.000 0.989 78 I CA -0.703 60.595 61.300 -0.003 0.000 1.188 78 I CB 1.456 39.464 38.000 0.013 0.000 1.342 78 I HN 0.413 nan 8.210 nan 0.000 0.457 79 K N 5.325 125.749 120.400 0.039 0.000 2.340 79 K HA 0.597 4.917 4.320 0.000 0.000 0.244 79 K C -0.466 176.144 176.600 0.017 0.000 0.973 79 K CA -1.013 55.289 56.287 0.025 0.000 0.828 79 K CB 2.521 35.024 32.500 0.004 0.000 1.226 79 K HN 0.403 nan 8.250 nan 0.000 0.437 80 R N 2.255 122.736 120.500 -0.032 0.000 2.868 80 R HA 0.160 4.500 4.340 0.000 0.000 0.289 80 R C -1.648 174.615 176.300 -0.062 0.000 1.443 80 R CA -1.552 54.458 56.100 -0.150 0.000 1.651 80 R CB 0.293 30.471 30.300 -0.204 0.000 1.242 80 R HN 0.473 nan 8.270 nan 0.000 0.621 81 P HA -0.211 nan 4.420 nan 0.000 0.219 81 P C -0.002 177.499 177.300 0.336 0.000 1.158 81 P CA 1.662 64.893 63.100 0.219 0.000 0.895 81 P CB 0.042 31.979 31.700 0.394 0.000 0.792 82 F N -4.719 115.216 119.950 -0.025 0.000 3.122 82 F HA 0.625 5.152 4.527 0.000 0.000 0.325 82 F C -1.883 173.887 175.800 -0.050 0.000 1.162 82 F CA -1.454 56.529 58.000 -0.029 0.000 0.876 82 F CB 0.766 39.768 39.000 0.004 0.000 1.429 82 F HN -0.366 nan 8.300 nan 0.000 0.484 83 V N 1.310 121.274 119.914 0.083 0.000 2.656 83 V HA 0.529 4.649 4.120 0.000 0.000 0.307 83 V C -0.227 175.939 176.094 0.120 0.000 1.051 83 V CA -0.834 61.437 62.300 -0.049 0.000 0.893 83 V CB 1.620 33.428 31.823 -0.025 0.000 0.999 83 V HN 0.950 nan 8.190 nan 0.000 0.426 84 S N 2.654 118.376 115.700 0.037 0.000 2.549 84 S HA 0.041 4.511 4.470 0.000 0.000 0.286 84 S C 1.189 175.779 174.600 -0.017 0.000 1.314 84 S CA -0.113 58.151 58.200 0.107 0.000 1.062 84 S CB 0.126 63.370 63.200 0.074 0.000 0.865 84 S HN 0.954 nan 8.310 nan 0.000 0.498 85 H N 2.934 121.883 119.070 -0.202 0.000 2.539 85 H HA 0.373 4.929 4.556 0.000 0.000 0.269 85 H C -0.230 174.920 175.328 -0.298 0.000 0.980 85 H CA -0.263 55.637 56.048 -0.247 0.000 1.152 85 H CB 0.032 29.606 29.762 -0.314 0.000 1.407 85 H HN 0.294 nan 8.280 nan 0.000 0.564 86 K N 1.425 121.380 120.400 -0.741 0.000 2.156 86 K HA 0.571 4.891 4.320 0.000 0.000 0.254 86 K C -0.217 176.161 176.600 -0.369 0.000 0.950 86 K CA -0.766 55.083 56.287 -0.730 0.000 0.849 86 K CB 2.509 34.151 32.500 -1.430 0.000 1.100 86 K HN 0.224 nan 8.250 nan 0.000 0.434 87 A N 2.745 125.412 122.820 -0.256 0.000 2.440 87 A HA 0.179 4.499 4.320 0.000 0.000 0.251 87 A C 0.097 177.665 177.584 -0.028 0.000 1.089 87 A CA -0.140 51.828 52.037 -0.115 0.000 0.779 87 A CB -0.279 18.648 19.000 -0.121 0.000 1.022 87 A HN 0.840 nan 8.150 nan 0.000 0.492 88 N N 0.283 118.995 118.700 0.021 0.000 2.671 88 N HA -0.105 4.635 4.740 0.000 0.000 0.261 88 N C -2.666 172.922 175.510 0.129 0.000 1.053 88 N CA 1.036 54.149 53.050 0.106 0.000 0.732 88 N CB -1.422 37.117 38.487 0.088 0.000 0.887 88 N HN 0.581 nan 8.380 nan 0.000 0.546 89 P HA 0.186 nan 4.420 nan 0.000 0.271 89 P C 0.180 177.504 177.300 0.040 0.000 1.216 89 P CA -0.088 63.078 63.100 0.109 0.000 0.776 89 P CB 1.314 33.059 31.700 0.075 0.000 0.881 90 A N 2.280 125.105 122.820 0.007 0.000 2.312 90 A HA 0.619 4.939 4.320 0.000 0.000 0.215 90 A C 0.683 178.248 177.584 -0.031 0.000 1.256 90 A CA 0.587 52.599 52.037 -0.041 0.000 0.966 90 A CB 0.189 19.125 19.000 -0.107 0.000 1.053 90 A HN 0.685 nan 8.150 nan 0.000 0.510 91 A N -0.448 122.349 122.820 -0.038 0.000 2.594 91 A HA 0.718 5.038 4.320 0.000 0.000 0.295 91 A C -1.501 176.041 177.584 -0.071 0.000 1.071 91 A CA -0.337 51.680 52.037 -0.033 0.000 0.685 91 A CB 0.791 19.806 19.000 0.025 0.000 1.285 91 A HN 0.250 nan 8.150 nan 0.000 0.405 92 I N 1.163 121.698 120.570 -0.058 0.000 2.447 92 I HA 0.429 4.599 4.170 0.000 0.000 0.287 92 I C -0.781 175.351 176.117 0.025 0.000 1.023 92 I CA -0.661 60.611 61.300 -0.046 0.000 1.083 92 I CB 2.174 40.152 38.000 -0.038 0.000 1.245 92 I HN 0.460 nan 8.210 nan 0.000 0.434 93 K N 6.554 126.983 120.400 0.049 0.000 2.450 93 K HA 0.587 4.907 4.320 0.000 0.000 0.257 93 K C -0.817 175.962 176.600 0.299 0.000 0.953 93 K CA -0.311 56.086 56.287 0.184 0.000 0.844 93 K CB 1.601 34.058 32.500 -0.073 0.000 1.103 93 K HN 0.451 nan 8.250 nan 0.000 0.429 94 I N 3.630 124.406 120.570 0.342 0.000 2.441 94 I HA 0.114 4.284 4.170 0.000 0.000 0.287 94 I C 0.857 177.137 176.117 0.271 0.000 1.049 94 I CA -0.582 60.870 61.300 0.254 0.000 1.381 94 I CB 0.577 38.627 38.000 0.082 0.000 1.409 94 I HN 0.537 nan 8.210 nan 0.000 0.523 95 H N 6.337 125.430 119.070 0.037 0.000 2.603 95 H HA 0.068 4.624 4.556 0.000 0.000 0.370 95 H C 0.754 175.964 175.328 -0.197 0.000 1.225 95 H CA 0.293 56.123 56.048 -0.364 0.000 1.410 95 H CB 1.186 30.845 29.762 -0.171 0.000 1.495 95 H HN 0.587 nan 8.280 nan 0.000 0.602 96 K N 0.835 121.119 120.400 -0.192 0.000 2.211 96 K HA -0.135 4.185 4.320 0.000 0.000 0.203 96 K C 0.705 177.401 176.600 0.160 0.000 1.050 96 K CA 1.688 57.968 56.287 -0.010 0.000 0.945 96 K CB 0.035 32.486 32.500 -0.082 0.000 0.732 96 K HN 0.614 nan 8.250 nan 0.000 0.451 97 D N -1.318 119.304 120.400 0.368 0.000 2.324 97 D HA 0.052 4.692 4.640 0.000 0.000 0.235 97 D C 1.003 177.348 176.300 0.076 0.000 1.095 97 D CA 0.697 54.769 54.000 0.121 0.000 0.871 97 D CB 0.235 41.016 40.800 -0.032 0.000 0.906 97 D HN 0.360 nan 8.370 nan 0.000 0.522 98 G N 0.026 108.888 108.800 0.103 0.000 2.225 98 G HA2 -0.336 3.624 3.960 0.000 0.000 0.254 98 G HA3 -0.336 3.624 3.960 0.000 0.000 0.254 98 G C 0.469 175.411 174.900 0.070 0.000 0.988 98 G CA -0.032 45.111 45.100 0.072 0.000 0.625 98 G HN 0.477 nan 8.290 nan 0.000 0.527 99 R N -0.506 120.063 120.500 0.116 0.000 2.738 99 R HA 0.510 4.850 4.340 0.000 0.000 0.268 99 R C -0.227 176.192 176.300 0.198 0.000 1.062 99 R CA -0.275 55.896 56.100 0.118 0.000 1.158 99 R CB 0.363 30.741 30.300 0.130 0.000 1.046 99 R HN 0.128 nan 8.270 nan 0.000 0.493 100 L N 2.931 124.198 121.223 0.073 0.000 2.272 100 L HA 0.338 4.678 4.340 0.000 0.000 0.289 100 L C -0.712 176.192 176.870 0.057 0.000 1.032 100 L CA 0.302 55.178 54.840 0.061 0.000 0.810 100 L CB 0.799 42.809 42.059 -0.080 0.000 1.205 100 L HN 0.415 nan 8.230 nan 0.000 0.422 101 F N 3.088 122.962 119.950 -0.128 0.000 2.415 101 F HA 0.535 5.062 4.527 0.000 0.000 0.348 101 F C 0.063 175.630 175.800 -0.389 0.000 1.119 101 F CA -0.875 56.961 58.000 -0.274 0.000 1.069 101 F CB 1.498 40.313 39.000 -0.308 0.000 1.124 101 F HN 0.043 nan 8.300 nan 0.000 0.472 102 V N 3.550 123.143 119.914 -0.535 0.000 2.409 102 V HA 0.261 4.381 4.120 0.000 0.000 0.291 102 V C -0.383 175.465 176.094 -0.409 0.000 1.020 102 V CA -0.928 61.028 62.300 -0.574 0.000 0.848 102 V CB 1.293 32.498 31.823 -1.030 0.000 0.990 102 V HN 0.827 nan 8.190 nan 0.000 0.430 103 C N 5.855 125.020 119.300 -0.225 0.000 2.463 103 C HA 0.746 5.206 4.460 0.000 0.000 0.380 103 C C -0.205 174.765 174.990 -0.033 0.000 1.264 103 C CA -0.695 58.210 59.018 -0.188 0.000 2.161 103 C CB -0.437 27.209 27.740 -0.156 0.000 2.515 103 C HN 0.894 nan 8.230 nan 0.000 0.565 104 Y N -0.184 120.063 120.300 -0.088 0.000 2.562 104 Y HA 0.663 5.213 4.550 0.000 0.000 0.345 104 Y C -0.139 175.758 175.900 -0.006 0.000 1.045 104 Y CA -1.303 56.775 58.100 -0.037 0.000 1.028 104 Y CB 0.511 38.971 38.460 -0.001 0.000 1.297 104 Y HN 0.416 nan 8.280 nan 0.000 0.463 105 L N 2.486 123.811 121.223 0.169 0.000 2.416 105 L HA 0.370 4.710 4.340 0.000 0.000 0.216 105 L C 1.589 178.538 176.870 0.130 0.000 1.098 105 L CA 0.629 55.566 54.840 0.162 0.000 0.840 105 L CB -0.481 41.766 42.059 0.313 0.000 0.981 105 L HN 1.210 nan 8.230 nan 0.000 0.462 106 G N 2.037 110.919 108.800 0.137 0.000 2.561 106 G HA2 -0.421 3.540 3.960 0.000 0.000 0.289 106 G HA3 -0.421 3.540 3.960 0.000 0.000 0.289 106 G C 0.419 175.168 174.900 -0.252 0.000 1.169 106 G CA 0.458 45.577 45.100 0.032 0.000 0.980 106 G HN 0.491 nan 8.290 nan 0.000 0.550 107 D N 0.621 120.925 120.400 -0.160 0.000 2.328 107 D HA 0.271 4.911 4.640 0.000 0.000 0.226 107 D C 1.375 177.622 176.300 -0.089 0.000 1.066 107 D CA 0.703 54.572 54.000 -0.219 0.000 0.861 107 D CB -0.553 40.215 40.800 -0.054 0.000 0.912 107 D HN 0.989 nan 8.370 nan 0.000 0.521 108 F N -0.829 119.199 119.950 0.131 0.000 2.794 108 F HA -0.310 4.217 4.527 0.000 0.000 0.335 108 F C 1.550 177.440 175.800 0.151 0.000 0.653 108 F CA 0.806 58.906 58.000 0.167 0.000 1.266 108 F CB -1.232 37.870 39.000 0.169 0.000 1.666 108 F HN 0.126 nan 8.300 nan 0.000 0.314 109 K N -0.766 119.787 120.400 0.255 0.000 2.493 109 K HA 0.224 4.544 4.320 0.000 0.000 0.201 109 K C 1.446 178.119 176.600 0.123 0.000 1.355 109 K CA 1.101 57.495 56.287 0.178 0.000 0.953 109 K CB 0.884 33.468 32.500 0.139 0.000 1.316 109 K HN 0.271 nan 8.250 nan 0.000 0.522 110 S N -0.819 114.940 115.700 0.097 0.000 2.184 110 S HA -0.081 4.389 4.470 0.000 0.000 0.253 110 S C 1.023 175.649 174.600 0.043 0.000 0.950 110 S CA 0.012 58.244 58.200 0.053 0.000 1.541 110 S CB -0.124 63.088 63.200 0.019 0.000 1.172 110 S HN 0.108 nan 8.310 nan 0.000 0.577 111 T N 0.807 115.397 114.554 0.059 0.000 3.393 111 T HA 0.552 4.902 4.350 0.000 0.000 0.248 111 T C 0.800 175.581 174.700 0.134 0.000 0.992 111 T CA 0.275 62.419 62.100 0.074 0.000 0.929 111 T CB -0.290 68.612 68.868 0.056 0.000 1.065 111 T HN 0.608 nan 8.240 nan 0.000 0.597 112 G N -0.739 108.100 108.800 0.064 0.000 2.531 112 G HA2 0.750 4.710 3.960 0.000 0.000 0.313 112 G HA3 0.750 4.710 3.960 0.000 0.000 0.313 112 G C -0.042 174.609 174.900 -0.414 0.000 1.238 112 G CA -0.406 44.638 45.100 -0.093 0.000 0.994 112 G HN 0.791 nan 8.290 nan 0.000 0.493 113 G N -1.677 106.413 108.800 -1.184 0.000 2.335 113 G HA2 0.435 4.395 3.960 0.000 0.000 0.291 113 G HA3 0.435 4.395 3.960 0.000 0.000 0.291 113 G C -1.796 172.459 174.900 -1.075 0.000 1.261 113 G CA -0.748 43.779 45.100 -0.955 0.000 0.871 113 G HN 0.770 nan 8.290 nan 0.000 0.491 114 I N 0.810 121.112 120.570 -0.447 0.000 2.569 114 I HA 0.557 4.727 4.170 0.000 0.000 0.290 114 I C -0.931 175.207 176.117 0.036 0.000 1.088 114 I CA -0.743 60.415 61.300 -0.237 0.000 1.047 114 I CB 2.068 39.870 38.000 -0.329 0.000 1.237 114 I HN 0.634 nan 8.210 nan 0.000 0.421 115 F N 4.413 124.372 119.950 0.015 0.000 2.577 115 F HA 0.982 5.509 4.527 0.000 0.000 0.318 115 F C -0.577 175.073 175.800 -0.251 0.000 1.065 115 F CA -0.785 57.178 58.000 -0.062 0.000 0.929 115 F CB 1.493 40.536 39.000 0.073 0.000 1.237 115 F HN 0.415 nan 8.300 nan 0.000 0.468 116 A N 1.652 124.385 122.820 -0.145 0.000 2.354 116 A HA 1.029 5.349 4.320 0.000 0.000 0.321 116 A C -0.926 176.635 177.584 -0.039 0.000 1.125 116 A CA -0.270 51.489 52.037 -0.464 0.000 0.799 116 A CB 1.182 19.573 19.000 -1.014 0.000 1.293 116 A HN 1.994 nan 8.150 nan 0.000 0.452 117 A N -0.275 122.493 122.820 -0.086 0.000 2.540 117 A HA 0.785 5.105 4.320 0.000 0.000 0.291 117 A C -0.054 177.470 177.584 -0.100 0.000 1.083 117 A CA 0.127 52.129 52.037 -0.058 0.000 0.650 117 A CB 0.133 19.141 19.000 0.013 0.000 1.292 117 A HN 1.984 nan 8.150 nan 0.000 0.435 118 T N -1.950 112.515 114.554 -0.149 0.000 2.816 118 T HA 0.392 4.742 4.350 0.000 0.000 0.282 118 T C 0.922 175.564 174.700 -0.097 0.000 0.993 118 T CA 0.475 62.512 62.100 -0.105 0.000 0.994 118 T CB 1.076 69.885 68.868 -0.098 0.000 1.025 118 T HN 0.808 nan 8.240 nan 0.000 0.529 119 E N 0.429 120.622 120.200 -0.012 0.000 2.284 119 E HA -0.236 4.114 4.350 0.000 0.000 0.200 119 E C 1.008 177.733 176.600 0.207 0.000 1.008 119 E CA 1.160 57.623 56.400 0.105 0.000 0.829 119 E CB -0.093 29.719 29.700 0.187 0.000 0.744 119 E HN 0.571 nan 8.360 nan 0.000 0.491 120 N N -1.067 117.638 118.700 0.008 0.000 2.205 120 N HA 0.066 4.806 4.740 0.000 0.000 0.201 120 N C 0.653 175.905 175.510 -0.431 0.000 1.128 120 N CA 0.783 53.817 53.050 -0.027 0.000 0.867 120 N CB 1.510 39.990 38.487 -0.012 0.000 0.996 120 N HN 0.268 nan 8.380 nan 0.000 0.503 121 G N 1.171 109.371 108.800 -1.000 0.000 2.131 121 G HA2 -0.184 3.776 3.960 0.000 0.000 0.223 121 G HA3 -0.184 3.776 3.960 0.000 0.000 0.223 121 G C -0.523 174.004 174.900 -0.623 0.000 0.990 121 G CA -0.213 43.987 45.100 -1.499 0.000 0.671 121 G HN 0.246 nan 8.290 nan 0.000 0.521 122 D N 0.078 120.245 120.400 -0.388 0.000 2.332 122 D HA 0.429 5.069 4.640 0.000 0.000 0.252 122 D C 0.973 177.152 176.300 -0.201 0.000 1.050 122 D CA -0.103 53.750 54.000 -0.245 0.000 0.970 122 D CB 0.324 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 -0.161 118.441 118.700 -0.163 0.000 2.758 123 N HA -0.176 4.564 4.740 0.000 0.000 0.248 123 N C -0.479 174.951 175.510 -0.133 0.000 1.076 123 N CA -0.225 52.748 53.050 -0.129 0.000 0.696 123 N CB -1.227 37.199 38.487 -0.101 0.000 0.979 123 N HN 0.335 nan 8.380 nan 0.000 0.550 124 L N 1.595 122.710 121.223 -0.181 0.000 2.654 124 L HA -0.057 4.283 4.340 0.000 0.000 0.271 124 L C 0.997 177.802 176.870 -0.109 0.000 1.169 124 L CA 0.794 55.526 54.840 -0.180 0.000 0.947 124 L CB -0.099 41.714 42.059 -0.409 0.000 1.232 124 L HN 0.265 nan 8.230 nan 0.000 0.486 125 Q N 1.599 121.378 119.800 -0.036 0.000 2.356 125 Q HA 0.460 4.800 4.340 0.000 0.000 0.270 125 Q C -1.508 174.508 176.000 0.027 0.000 1.058 125 Q CA -1.103 54.685 55.803 -0.024 0.000 0.802 125 Q CB 2.422 31.134 28.738 -0.044 0.000 1.303 125 Q HN 0.336 nan 8.270 nan 0.000 0.444 126 D N 2.853 123.279 120.400 0.042 0.000 2.316 126 D HA 0.168 4.808 4.640 0.000 0.000 0.245 126 D C 0.672 176.990 176.300 0.030 0.000 1.171 126 D CA -0.326 53.721 54.000 0.078 0.000 0.856 126 D CB 0.991 41.841 40.800 0.084 0.000 1.090 126 D HN 0.483 nan 8.370 nan 0.000 0.476 127 I N 1.868 122.421 120.570 -0.029 0.000 2.480 127 I HA 0.086 4.256 4.170 0.000 0.000 0.251 127 I C 0.800 176.911 176.117 -0.011 0.000 1.124 127 I CA 0.843 62.091 61.300 -0.086 0.000 1.444 127 I CB -0.195 37.648 38.000 -0.261 0.000 1.098 127 I HN 0.352 nan 8.210 nan 0.000 0.428 128 I N 1.157 121.712 120.570 -0.025 0.000 2.531 128 I HA 0.156 4.326 4.170 0.000 0.000 0.283 128 I C -0.155 175.965 176.117 0.006 0.000 1.083 128 I CA -0.469 60.813 61.300 -0.029 0.000 1.071 128 I CB 1.872 39.776 38.000 -0.160 0.000 1.210 128 I HN 0.021 nan 8.210 nan 0.000 0.450 129 E N 4.094 124.322 120.200 0.047 0.000 2.436 129 E HA -0.066 4.284 4.350 0.000 0.000 0.262 129 E C 0.079 176.719 176.600 0.067 0.000 1.063 129 E CA 0.057 56.501 56.400 0.073 0.000 0.944 129 E CB 1.041 30.773 29.700 0.054 0.000 0.950 129 E HN 0.581 nan 8.360 nan 0.000 0.444 130 D N 2.146 122.619 120.400 0.123 0.000 2.216 130 D HA -0.118 4.522 4.640 0.000 0.000 0.208 130 D C 1.426 177.761 176.300 0.059 0.000 0.960 130 D CA 0.626 54.699 54.000 0.122 0.000 0.861 130 D CB 0.045 41.017 40.800 0.286 0.000 0.985 130 D HN 0.221 nan 8.370 nan 0.000 0.493 131 L N 1.142 122.392 121.223 0.045 0.000 2.307 131 L HA 0.094 4.434 4.340 0.000 0.000 0.211 131 L C 2.232 179.099 176.870 -0.005 0.000 1.099 131 L CA 1.156 56.006 54.840 0.017 0.000 0.816 131 L CB -0.985 41.084 42.059 0.016 0.000 0.952 131 L HN 0.202 nan 8.230 nan 0.000 0.455 132 S N -1.629 114.068 115.700 -0.004 0.000 2.496 132 S HA -0.015 4.455 4.470 0.000 0.000 0.224 132 S C 1.062 175.627 174.600 -0.060 0.000 0.996 132 S CA 0.261 58.449 58.200 -0.020 0.000 0.927 132 S CB -0.528 62.670 63.200 -0.002 0.000 0.774 132 S HN 0.513 nan 8.310 nan 0.000 0.524 133 T N -2.165 112.339 114.554 -0.084 0.000 2.942 133 T HA 0.801 5.151 4.350 0.000 0.000 0.289 133 T C 0.238 174.783 174.700 -0.259 0.000 1.044 133 T CA -0.440 61.529 62.100 -0.219 0.000 1.023 133 T CB 1.801 70.555 68.868 -0.189 0.000 1.123 133 T HN 0.168 nan 8.240 nan 0.000 0.512 134 A N 0.538 123.076 122.820 -0.469 0.000 2.507 134 A HA 0.437 4.757 4.320 0.000 0.000 0.270 134 A C -0.240 177.207 177.584 -0.228 0.000 1.318 134 A CA -0.747 51.114 52.037 -0.295 0.000 0.924 134 A CB -0.777 18.077 19.000 -0.244 0.000 1.061 134 A HN 0.784 nan 8.150 nan 0.000 0.516 135 Y N -2.035 118.243 120.300 -0.036 0.000 2.335 135 Y HA 0.403 4.953 4.550 0.000 0.000 0.323 135 Y C 0.420 176.314 175.900 -0.010 0.000 1.224 135 Y CA -0.939 57.151 58.100 -0.017 0.000 1.241 135 Y CB 1.135 39.555 38.460 -0.067 0.000 1.235 135 Y HN 0.102 nan 8.280 nan 0.000 0.492 136 C N 4.451 123.903 119.300 0.254 0.000 2.814 136 C HA 0.420 4.880 4.460 0.000 0.000 0.269 136 C C -0.121 174.986 174.990 0.195 0.000 1.090 136 C CA -1.105 58.029 59.018 0.194 0.000 1.492 136 C CB -1.466 26.456 27.740 0.305 0.000 1.825 136 C HN 0.611 nan 8.230 nan 0.000 0.442 137 I N 2.290 122.868 120.570 0.014 0.000 2.379 137 I HA 0.097 4.267 4.170 0.000 0.000 0.290 137 I C 1.016 177.128 176.117 -0.009 0.000 1.063 137 I CA 0.567 61.872 61.300 0.007 0.000 1.351 137 I CB 0.820 38.655 38.000 -0.275 0.000 1.410 137 I HN 0.597 nan 8.210 nan 0.000 0.505 138 D N 3.576 124.022 120.400 0.076 0.000 2.324 138 D HA 0.005 4.645 4.640 0.000 0.000 0.212 138 D C 0.300 176.607 176.300 0.011 0.000 0.984 138 D CA 0.710 54.683 54.000 -0.044 0.000 0.885 138 D CB 0.662 41.404 40.800 -0.097 0.000 0.996 138 D HN 0.562 nan 8.370 nan 0.000 0.505 142 F N 5.026 124.493 119.950 -0.804 0.000 2.412 142 F HA 0.559 5.086 4.527 0.000 0.000 0.348 142 F C 0.753 176.609 175.800 0.094 0.000 1.102 142 F CA -0.013 57.666 58.000 -0.535 0.000 1.196 142 F CB 1.006 39.302 39.000 -1.172 0.000 1.144 142 F HN 0.795 nan 8.300 nan 0.000 0.541 143 D N -0.598 120.068 120.400 0.443 0.000 2.432 143 D HA 0.183 4.823 4.640 0.000 0.000 0.258 143 D C 0.955 177.444 176.300 0.314 0.000 1.146 143 D CA -0.414 53.837 54.000 0.418 0.000 1.015 143 D CB 0.393 41.441 40.800 0.413 0.000 1.107 143 D HN 0.366 nan 8.370 nan 0.000 0.529 144 S N -0.795 115.059 115.700 0.256 0.000 2.469 144 S HA -0.164 4.306 4.470 0.000 0.000 0.238 144 S C 1.135 175.803 174.600 0.113 0.000 0.998 144 S CA 0.555 58.861 58.200 0.177 0.000 0.957 144 S CB -0.498 62.794 63.200 0.154 0.000 0.764 144 S HN 0.507 nan 8.310 nan 0.000 0.514 145 K N 0.557 121.034 120.400 0.128 0.000 2.404 145 K HA 0.310 4.630 4.320 0.000 0.000 0.194 145 K C 1.345 177.984 176.600 0.065 0.000 1.023 145 K CA 0.373 56.714 56.287 0.091 0.000 1.094 145 K CB 0.041 32.605 32.500 0.107 0.000 0.841 145 K HN 0.525 nan 8.250 nan 0.000 0.523 146 G N 0.906 109.737 108.800 0.051 0.000 2.213 146 G HA2 -0.232 3.728 3.960 0.000 0.000 0.236 146 G HA3 -0.232 3.728 3.960 0.000 0.000 0.236 146 G C 0.458 175.509 174.900 0.253 0.000 0.991 146 G CA -0.232 44.858 45.100 -0.016 0.000 0.629 146 G HN 0.495 nan 8.290 nan 0.000 0.517 147 G N -0.147 108.804 108.800 0.251 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 -0.304 174.762 174.900 0.276 0.000 1.212 147 G CA -0.095 45.094 45.100 0.148 0.000 0.939 147 G HN 1.468 nan 8.290 nan 0.000 0.513 148 F N -2.583 117.215 119.950 -0.255 0.000 2.668 148 F HA 0.666 5.193 4.527 0.000 0.000 0.309 148 F C -2.003 173.634 175.800 -0.272 0.000 1.117 148 F CA -2.117 55.749 58.000 -0.224 0.000 0.951 148 F CB 1.157 39.827 39.000 -0.550 0.000 1.323 148 F HN 0.405 nan 8.300 nan 0.000 0.451 149 Y N 2.362 122.794 120.300 0.219 0.000 2.387 149 Y HA 0.680 5.230 4.550 0.000 0.000 0.336 149 Y C -0.384 175.660 175.900 0.241 0.000 1.067 149 Y CA -1.239 56.951 58.100 0.149 0.000 1.114 149 Y CB 1.649 40.184 38.460 0.125 0.000 1.208 149 Y HN 0.680 nan 8.280 nan 0.000 0.458 150 F N -1.028 119.059 119.950 0.228 0.000 2.603 150 F HA 0.861 5.388 4.527 0.000 0.000 0.317 150 F C -0.610 175.274 175.800 0.140 0.000 1.066 150 F CA -1.269 56.827 58.000 0.160 0.000 0.941 150 F CB 1.362 40.436 39.000 0.123 0.000 1.291 150 F HN 0.388 nan 8.300 nan 0.000 0.472 151 T N -0.657 114.097 114.554 0.333 0.000 2.795 151 T HA 0.333 4.683 4.350 0.000 0.000 0.282 151 T C -1.093 173.835 174.700 0.379 0.000 0.980 151 T CA -0.608 61.633 62.100 0.236 0.000 1.012 151 T CB 1.317 70.312 68.868 0.210 0.000 0.936 151 T HN 0.692 nan 8.240 nan 0.000 0.457 152 D N 2.024 122.616 120.400 0.322 0.000 2.411 152 D HA 0.186 4.826 4.640 0.000 0.000 0.225 152 D C -0.965 175.529 176.300 0.324 0.000 1.156 152 D CA -1.046 53.186 54.000 0.387 0.000 0.874 152 D CB 0.015 41.089 40.800 0.458 0.000 1.034 152 D HN 0.526 nan 8.370 nan 0.000 0.502 153 F N 4.801 124.852 119.950 0.169 0.000 2.678 153 F HA 0.276 4.803 4.527 0.000 0.000 0.358 153 F C 0.054 175.927 175.800 0.122 0.000 1.256 153 F CA -0.128 57.944 58.000 0.120 0.000 1.278 153 F CB -0.321 38.744 39.000 0.110 0.000 1.681 153 F HN 0.170 nan 8.300 nan 0.000 0.661 154 R N 1.431 121.954 120.500 0.038 0.000 2.808 154 R HA 0.748 5.088 4.340 0.000 0.000 0.272 154 R C 0.153 176.414 176.300 -0.066 0.000 0.995 154 R CA -0.532 55.586 56.100 0.030 0.000 0.917 154 R CB 1.808 32.177 30.300 0.115 0.000 1.217 154 R HN 0.579 nan 8.270 nan 0.000 0.471 155 G N 0.478 109.248 108.800 -0.051 0.000 2.545 155 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 155 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 155 G C -1.480 173.386 174.900 -0.057 0.000 1.314 155 G CA 0.016 45.030 45.100 -0.143 0.000 0.906 155 G HN 0.809 nan 8.290 nan 0.000 0.563 156 Y N -3.807 116.463 120.300 -0.049 0.000 2.871 156 Y HA 0.654 5.204 4.550 0.000 0.000 0.331 156 Y C 1.658 177.547 175.900 -0.020 0.000 1.378 156 Y CA 0.530 58.601 58.100 -0.048 0.000 1.079 156 Y CB 0.018 38.463 38.460 -0.025 0.000 1.441 156 Y HN 1.825 nan 8.280 nan 0.000 0.446 157 S N 0.350 116.241 115.700 0.317 0.000 2.427 157 S HA -0.341 4.129 4.470 0.000 0.000 0.261 157 S C 1.427 176.107 174.600 0.133 0.000 1.091 157 S CA 2.932 61.251 58.200 0.199 0.000 1.251 157 S CB -1.890 61.427 63.200 0.195 0.000 1.160 157 S HN 1.381 nan 8.310 nan 0.000 0.436 158 T N -1.598 113.071 114.554 0.191 0.000 3.163 158 T HA 0.291 4.641 4.350 0.000 0.000 0.252 158 T C 0.292 174.938 174.700 -0.090 0.000 1.056 158 T CA -0.103 62.041 62.100 0.074 0.000 0.947 158 T CB -0.835 68.114 68.868 0.136 0.000 1.016 158 T HN 0.617 nan 8.240 nan 0.000 0.554 159 N N 2.180 120.667 118.700 -0.354 0.000 2.841 159 N HA 0.229 4.969 4.740 0.000 0.000 0.257 159 N C -2.876 172.426 175.510 -0.347 0.000 1.396 159 N CA -1.791 50.953 53.050 -0.509 0.000 0.823 159 N CB 1.452 39.232 38.487 -1.178 0.000 1.162 159 N HN 0.096 nan 8.380 nan 0.000 0.503 160 P HA 0.061 nan 4.420 nan 0.000 0.241 160 P C 0.580 177.833 177.300 -0.078 0.000 1.760 160 P CA -0.040 62.998 63.100 -0.104 0.000 1.081 160 P CB 0.067 31.734 31.700 -0.056 0.000 1.975 161 L N 0.222 121.394 121.223 -0.086 0.000 2.418 161 L HA 0.140 4.480 4.340 0.000 0.000 0.218 161 L C 1.716 178.611 176.870 0.041 0.000 1.125 161 L CA 0.262 55.089 54.840 -0.023 0.000 0.835 161 L CB -0.415 41.628 42.059 -0.027 0.000 0.953 161 L HN 0.252 nan 8.230 nan 0.000 0.454 162 G N -0.516 108.295 108.800 0.017 0.000 2.588 162 G HA2 0.529 4.489 3.960 0.000 0.000 0.278 162 G HA3 0.529 4.489 3.960 0.000 0.000 0.278 162 G C -0.140 174.794 174.900 0.057 0.000 1.307 162 G CA 0.413 45.555 45.100 0.069 0.000 1.016 162 G HN 0.271 nan 8.290 nan 0.000 0.503 163 G N -2.888 105.952 108.800 0.067 0.000 2.320 163 G HA2 0.497 4.457 3.960 0.000 0.000 0.296 163 G HA3 0.497 4.457 3.960 0.000 0.000 0.296 163 G C -1.956 172.849 174.900 -0.159 0.000 1.306 163 G CA -0.214 44.826 45.100 -0.100 0.000 0.836 163 G HN 1.088 nan 8.290 nan 0.000 0.517 164 V N 0.280 119.937 119.914 -0.428 0.000 2.604 164 V HA 0.755 4.875 4.120 0.000 0.000 0.305 164 V C -1.188 174.458 176.094 -0.747 0.000 1.043 164 V CA -0.640 61.419 62.300 -0.401 0.000 0.888 164 V CB 1.336 33.020 31.823 -0.233 0.000 0.995 164 V HN 0.663 nan 8.190 nan 0.000 0.429 165 Y N 2.618 122.528 120.300 -0.650 0.000 2.570 165 Y HA 0.627 5.177 4.550 0.000 0.000 0.345 165 Y C -0.793 174.831 175.900 -0.461 0.000 1.014 165 Y CA -1.039 56.686 58.100 -0.626 0.000 1.063 165 Y CB 1.895 39.754 38.460 -1.003 0.000 1.272 165 Y HN 0.621 nan 8.280 nan 0.000 0.477 166 Y N 1.246 121.387 120.300 -0.264 0.000 2.364 166 Y HA 0.721 5.271 4.550 0.000 0.000 0.340 166 Y C -1.380 174.307 175.900 -0.354 0.000 0.975 166 Y CA -1.339 56.502 58.100 -0.430 0.000 1.089 166 Y CB 1.218 39.389 38.460 -0.481 0.000 1.192 166 Y HN 0.384 nan 8.280 nan 0.000 0.454 167 V N 6.299 125.425 119.914 -1.313 0.000 2.417 167 V HA 0.327 4.447 4.120 0.000 0.000 0.291 167 V C -0.183 175.199 176.094 -1.187 0.000 1.024 167 V CA -0.840 60.831 62.300 -1.048 0.000 0.861 167 V CB 1.293 32.374 31.823 -1.237 0.000 0.985 167 V HN 0.934 nan 8.190 nan 0.000 0.436 168 S N 6.515 121.863 115.700 -0.588 0.000 2.569 168 S HA 0.151 4.621 4.470 0.000 0.000 0.274 168 S C -1.177 173.322 174.600 -0.169 0.000 1.353 168 S CA -0.599 57.420 58.200 -0.301 0.000 1.023 168 S CB 0.429 63.580 63.200 -0.082 0.000 0.876 168 S HN 0.666 nan 8.310 nan 0.000 0.540 169 P HA -0.150 nan 4.420 nan 0.000 0.220 169 P C 0.419 177.426 177.300 -0.489 0.000 1.144 169 P CA 1.586 64.608 63.100 -0.131 0.000 0.800 169 P CB -0.336 31.336 31.700 -0.047 0.000 0.772 170 D N -2.290 117.898 120.400 -0.353 0.000 2.339 170 D HA -0.067 4.573 4.640 0.000 0.000 0.217 170 D C 0.236 176.361 176.300 -0.293 0.000 1.050 170 D CA -0.472 53.285 54.000 -0.405 0.000 0.856 170 D CB -0.911 39.794 40.800 -0.158 0.000 0.922 170 D HN -0.011 nan 8.370 nan 0.000 0.518 171 F N -0.159 119.825 119.950 0.056 0.000 3.084 171 F HA -0.254 4.273 4.527 0.000 0.000 0.286 171 F C 1.197 177.015 175.800 0.030 0.000 0.855 171 F CA -0.008 58.030 58.000 0.064 0.000 1.091 171 F CB -1.918 37.193 39.000 0.185 0.000 1.177 171 F HN 0.178 nan 8.300 nan 0.000 0.542 172 R N -0.944 119.630 120.500 0.124 0.000 2.206 172 R HA 0.231 4.571 4.340 0.000 0.000 0.198 172 R C 0.600 176.935 176.300 0.059 0.000 0.986 172 R CA 0.840 56.991 56.100 0.084 0.000 1.029 172 R CB 0.116 30.443 30.300 0.045 0.000 0.966 172 R HN 0.248 nan 8.270 nan 0.000 0.487 173 T N 1.423 115.996 114.554 0.031 0.000 2.807 173 T HA 0.464 4.814 4.350 0.000 0.000 0.279 173 T C -0.588 174.109 174.700 -0.006 0.000 0.993 173 T CA -0.407 61.707 62.100 0.024 0.000 0.970 173 T CB 2.800 71.682 68.868 0.024 0.000 0.950 173 T HN -0.269 nan 8.240 nan 0.000 0.441 174 V N 3.843 123.785 119.914 0.046 0.000 2.407 174 V HA 0.639 4.759 4.120 0.000 0.000 0.291 174 V C 0.271 176.442 176.094 0.129 0.000 1.018 174 V CA -0.799 61.542 62.300 0.068 0.000 0.842 174 V CB 1.494 33.404 31.823 0.145 0.000 0.996 174 V HN 1.081 nan 8.190 nan 0.000 0.426 175 T N 3.889 118.517 114.554 0.123 0.000 2.824 175 T HA 0.629 4.979 4.350 0.000 0.000 0.282 175 T C -2.872 171.899 174.700 0.119 0.000 0.993 175 T CA -2.391 59.790 62.100 0.135 0.000 0.967 175 T CB 2.420 71.347 68.868 0.098 0.000 0.960 175 T HN 0.429 nan 8.240 nan 0.000 0.441 176 P HA 0.213 nan 4.420 nan 0.000 0.271 176 P C 0.347 177.519 177.300 -0.213 0.000 1.216 176 P CA -0.530 62.439 63.100 -0.218 0.000 0.771 176 P CB 0.862 32.464 31.700 -0.164 0.000 0.864 177 I N 2.906 123.288 120.570 -0.314 0.000 2.685 177 I HA 0.264 4.434 4.170 0.000 0.000 0.251 177 I C 1.354 177.342 176.117 -0.215 0.000 1.102 177 I CA 0.603 61.793 61.300 -0.184 0.000 1.442 177 I CB -0.187 37.753 38.000 -0.100 0.000 1.194 177 I HN 0.350 nan 8.210 nan 0.000 0.448 178 I N 0.181 120.570 120.570 -0.302 0.000 2.722 178 I HA 0.248 4.418 4.170 0.000 0.000 0.292 178 I C -1.231 174.706 176.117 -0.301 0.000 1.267 178 I CA -0.360 60.788 61.300 -0.253 0.000 1.036 178 I CB 2.172 40.035 38.000 -0.228 0.000 1.281 178 I HN 0.106 nan 8.210 nan 0.000 0.423 179 Q N 3.804 123.477 119.800 -0.213 0.000 2.962 179 Q HA 0.513 4.853 4.340 0.000 0.000 0.282 179 Q C -0.437 175.496 176.000 -0.112 0.000 1.058 179 Q CA -0.976 54.727 55.803 -0.166 0.000 0.854 179 Q CB 1.290 29.963 28.738 -0.109 0.000 1.441 179 Q HN 0.700 nan 8.270 nan 0.000 0.497 180 N N -0.155 118.505 118.700 -0.067 0.000 2.780 180 N HA -0.150 4.590 4.740 0.000 0.000 0.247 180 N C -1.777 173.696 175.510 -0.060 0.000 1.076 180 N CA 0.406 53.426 53.050 -0.049 0.000 0.688 180 N CB -0.956 37.510 38.487 -0.035 0.000 0.957 180 N HN 0.386 nan 8.380 nan 0.000 0.551 181 I N 0.096 120.619 120.570 -0.078 0.000 2.406 181 I HA 0.193 4.363 4.170 0.000 0.000 0.290 181 I C 0.174 176.258 176.117 -0.055 0.000 0.999 181 I CA -0.729 60.520 61.300 -0.086 0.000 1.124 181 I CB 1.684 39.578 38.000 -0.177 0.000 1.289 181 I HN 0.018 nan 8.210 nan 0.000 0.441 182 S N 5.415 121.098 115.700 -0.028 0.000 3.829 182 S HA 0.159 4.629 4.470 0.000 0.000 0.250 182 S C -0.097 174.450 174.600 -0.088 0.000 1.263 182 S CA -0.305 57.865 58.200 -0.050 0.000 0.955 182 S CB -0.570 62.628 63.200 -0.004 0.000 1.611 182 S HN 0.512 nan 8.310 nan 0.000 0.483 183 V N 0.246 120.075 119.914 -0.142 0.000 4.436 183 V HA -0.202 3.918 4.120 0.000 0.000 0.401 183 V C 0.622 176.620 176.094 -0.159 0.000 0.653 183 V CA 0.155 62.285 62.300 -0.284 0.000 1.676 183 V CB -2.502 29.011 31.823 -0.515 0.000 2.052 183 V HN 0.890 nan 8.190 nan 0.000 0.484 184 A N 3.220 126.019 122.820 -0.034 0.000 2.477 184 A HA 0.662 4.982 4.320 0.000 0.000 0.246 184 A C 0.858 178.552 177.584 0.183 0.000 1.078 184 A CA 0.886 52.953 52.037 0.049 0.000 0.770 184 A CB 0.672 19.702 19.000 0.049 0.000 1.011 184 A HN 0.870 nan 8.150 nan 0.000 0.494 185 N N 1.591 120.402 118.700 0.184 0.000 3.420 185 N HA 0.162 4.902 4.740 0.000 0.000 0.211 185 N C 0.844 176.453 175.510 0.165 0.000 1.201 185 N CA 0.857 54.069 53.050 0.269 0.000 1.134 185 N CB -0.011 38.614 38.487 0.229 0.000 1.366 185 N HN 0.735 nan 8.380 nan 0.000 0.606 186 G N 1.080 109.944 108.800 0.106 0.000 2.507 186 G HA2 0.550 4.510 3.960 0.000 0.000 0.271 186 G HA3 0.550 4.510 3.960 0.000 0.000 0.271 186 G C -0.687 174.283 174.900 0.117 0.000 1.189 186 G CA -0.215 44.933 45.100 0.080 0.000 0.859 186 G HN 0.424 nan 8.290 nan 0.000 0.542 187 I N -0.226 120.424 120.570 0.133 0.000 2.842 187 I HA 0.669 4.839 4.170 0.000 0.000 0.297 187 I C -0.898 175.336 176.117 0.195 0.000 1.380 187 I CA -0.739 60.655 61.300 0.157 0.000 1.018 187 I CB 2.101 40.186 38.000 0.142 0.000 1.311 187 I HN 0.904 nan 8.210 nan 0.000 0.439 188 A N 6.506 129.461 122.820 0.224 0.000 2.605 188 A HA 0.712 5.032 4.320 0.000 0.000 0.294 188 A C -2.289 175.450 177.584 0.259 0.000 1.062 188 A CA -0.511 51.689 52.037 0.271 0.000 0.682 188 A CB 1.538 20.704 19.000 0.276 0.000 1.278 188 A HN 0.625 nan 8.150 nan 0.000 0.410 189 L N 1.831 123.198 121.223 0.240 0.000 2.334 189 L HA 0.549 4.889 4.340 0.000 0.000 0.276 189 L C 1.020 177.986 176.870 0.161 0.000 1.014 189 L CA -0.665 54.262 54.840 0.145 0.000 0.815 189 L CB 2.171 44.324 42.059 0.158 0.000 1.268 189 L HN 0.996 nan 8.230 nan 0.000 0.428 190 S N -0.605 115.162 115.700 0.111 0.000 2.596 190 S HA 0.022 4.492 4.470 0.000 0.000 0.260 190 S C 1.325 175.907 174.600 -0.030 0.000 1.336 190 S CA -0.040 58.218 58.200 0.096 0.000 0.993 190 S CB 1.029 64.276 63.200 0.078 0.000 0.923 190 S HN 0.821 nan 8.310 nan 0.000 0.567 191 T N -1.315 113.168 114.554 -0.118 0.000 2.759 191 T HA -0.213 4.138 4.350 0.000 0.000 0.269 191 T C 1.015 175.728 174.700 0.021 0.000 1.042 191 T CA 1.567 63.568 62.100 -0.166 0.000 1.140 191 T CB -0.985 67.823 68.868 -0.100 0.000 0.864 191 T HN 0.834 nan 8.240 nan 0.000 0.455 192 D N 1.323 121.737 120.400 0.023 0.000 2.340 192 D HA 0.018 4.658 4.640 0.000 0.000 0.220 192 D C 0.610 176.932 176.300 0.037 0.000 1.039 192 D CA 0.075 54.098 54.000 0.038 0.000 0.866 192 D CB -0.771 40.040 40.800 0.018 0.000 0.913 192 D HN 0.688 nan 8.370 nan 0.000 0.523 193 E N -0.554 119.670 120.200 0.040 0.000 2.883 193 E HA -0.286 4.064 4.350 0.000 0.000 0.271 193 E C 0.507 177.090 176.600 -0.027 0.000 1.049 193 E CA 0.745 57.167 56.400 0.036 0.000 0.817 193 E CB -1.427 28.333 29.700 0.101 0.000 1.407 193 E HN 0.472 nan 8.360 nan 0.000 0.434 194 K N 0.082 120.448 120.400 -0.056 0.000 2.353 194 K HA 0.186 4.506 4.320 0.000 0.000 0.195 194 K C 0.202 176.703 176.600 -0.164 0.000 1.031 194 K CA 0.308 56.539 56.287 -0.095 0.000 1.079 194 K CB 1.189 33.645 32.500 -0.074 0.000 0.857 194 K HN -0.092 nan 8.250 nan 0.000 0.535 195 V N 1.969 121.765 119.914 -0.197 0.000 2.588 195 V HA 0.309 4.429 4.120 0.000 0.000 0.304 195 V C -1.281 174.572 176.094 -0.402 0.000 1.042 195 V CA -1.040 61.052 62.300 -0.347 0.000 0.877 195 V CB 1.953 33.527 31.823 -0.416 0.000 0.996 195 V HN 0.001 nan 8.190 nan 0.000 0.425 196 L N 4.840 125.774 121.223 -0.481 0.000 2.333 196 L HA 0.689 5.029 4.340 0.000 0.000 0.280 196 L C -1.328 175.303 176.870 -0.397 0.000 1.004 196 L CA -0.133 54.468 54.840 -0.398 0.000 0.820 196 L CB 1.426 43.227 42.059 -0.430 0.000 1.247 196 L HN 0.648 nan 8.230 nan 0.000 0.416 197 W N 4.934 126.185 121.300 -0.083 0.000 2.469 197 W HA 0.738 5.398 4.660 0.000 0.000 0.320 197 W C -0.822 175.687 176.519 -0.016 0.000 1.086 197 W CA -0.648 56.672 57.345 -0.042 0.000 1.211 197 W CB 1.792 31.237 29.460 -0.024 0.000 1.298 197 W HN 0.229 nan 8.180 nan 0.000 0.525 198 V N 2.255 122.324 119.914 0.258 0.000 2.733 198 V HA 0.479 4.599 4.120 0.000 0.000 0.306 198 V C -0.149 176.091 176.094 0.244 0.000 1.084 198 V CA -1.092 61.316 62.300 0.179 0.000 0.905 198 V CB 1.879 33.731 31.823 0.049 0.000 1.010 198 V HN 0.542 nan 8.190 nan 0.000 0.424 199 T N 0.313 114.978 114.554 0.185 0.000 2.829 199 T HA 0.628 4.978 4.350 0.000 0.000 0.282 199 T C -0.473 174.320 174.700 0.155 0.000 0.990 199 T CA -0.600 61.607 62.100 0.178 0.000 1.028 199 T CB 1.874 70.773 68.868 0.053 0.000 0.951 199 T HN 0.766 nan 8.240 nan 0.000 0.460 200 E N 2.454 122.769 120.200 0.191 0.000 2.063 200 E HA 0.257 4.607 4.350 0.000 0.000 0.265 200 E C 0.561 177.197 176.600 0.060 0.000 0.919 200 E CA -0.531 55.950 56.400 0.134 0.000 0.756 200 E CB 0.566 30.412 29.700 0.243 0.000 1.120 200 E HN 0.786 nan 8.360 nan 0.000 0.414 201 T N 1.661 116.215 114.554 0.001 0.000 2.652 201 T HA -0.192 4.158 4.350 0.000 0.000 0.267 201 T C 1.772 176.472 174.700 0.000 0.000 1.039 201 T CA 2.063 64.150 62.100 -0.022 0.000 1.153 201 T CB -0.266 68.579 68.868 -0.038 0.000 0.863 201 T HN 0.644 nan 8.240 nan 0.000 0.428 202 T N -0.450 114.098 114.554 -0.011 0.000 3.160 202 T HA 0.413 4.763 4.350 0.000 0.000 0.257 202 T C 1.458 176.205 174.700 0.077 0.000 1.147 202 T CA 0.607 62.729 62.100 0.037 0.000 1.064 202 T CB -0.139 68.752 68.868 0.039 0.000 0.949 202 T HN 0.332 nan 8.240 nan 0.000 0.526 203 A N 0.880 123.750 122.820 0.083 0.000 2.508 203 A HA 0.410 4.730 4.320 0.000 0.000 0.250 203 A C 0.727 178.396 177.584 0.140 0.000 1.208 203 A CA -0.393 51.710 52.037 0.111 0.000 0.960 203 A CB -0.034 19.029 19.000 0.105 0.000 1.099 203 A HN 0.335 nan 8.150 nan 0.000 0.542 204 N N 0.490 119.275 118.700 0.142 0.000 2.714 204 N HA -0.133 4.607 4.740 0.000 0.000 0.253 204 N C -0.631 175.063 175.510 0.306 0.000 1.024 204 N CA 0.996 54.183 53.050 0.228 0.000 0.726 204 N CB -0.809 37.822 38.487 0.240 0.000 0.908 204 N HN 0.708 nan 8.380 nan 0.000 0.542 205 R N -0.155 120.482 120.500 0.228 0.000 2.795 205 R HA 0.580 4.920 4.340 0.000 0.000 0.275 205 R C -0.534 175.843 176.300 0.128 0.000 0.981 205 R CA -0.984 55.102 56.100 -0.024 0.000 0.917 205 R CB 1.697 31.786 30.300 -0.350 0.000 1.202 205 R HN 0.072 nan 8.270 nan 0.000 0.469 206 L N 2.141 123.294 121.223 -0.117 0.000 2.307 206 L HA 0.387 4.727 4.340 0.000 0.000 0.284 206 L C -0.863 175.866 176.870 -0.234 0.000 1.023 206 L CA -0.213 54.627 54.840 -0.001 0.000 0.810 206 L CB 1.051 42.986 42.059 -0.208 0.000 1.231 206 L HN 0.517 nan 8.230 nan 0.000 0.423 207 H N 5.035 124.128 119.070 0.038 0.000 2.457 207 H HA 0.446 5.002 4.556 0.000 0.000 0.335 207 H C -0.754 174.546 175.328 -0.047 0.000 1.115 207 H CA -0.621 55.409 56.048 -0.031 0.000 1.219 207 H CB 1.975 31.710 29.762 -0.045 0.000 1.471 207 H HN 0.486 nan 8.280 nan 0.000 0.491 208 R N 3.968 124.413 120.500 -0.092 0.000 2.409 208 R HA 0.369 4.709 4.340 0.000 0.000 0.313 208 R C -1.224 174.877 176.300 -0.331 0.000 0.953 208 R CA -0.651 55.199 56.100 -0.416 0.000 0.849 208 R CB 0.535 30.531 30.300 -0.506 0.000 1.171 208 R HN 0.568 nan 8.270 nan 0.000 0.458 209 I N 3.668 124.009 120.570 -0.382 0.000 2.382 209 I HA 0.331 4.501 4.170 0.000 0.000 0.286 209 I C 0.143 176.072 176.117 -0.313 0.000 1.002 209 I CA -0.725 60.406 61.300 -0.282 0.000 1.135 209 I CB 1.939 39.800 38.000 -0.232 0.000 1.288 209 I HN 0.577 nan 8.210 nan 0.000 0.448 210 A N 8.157 130.823 122.820 -0.257 0.000 2.354 210 A HA 0.678 4.998 4.320 0.000 0.000 0.281 210 A C -0.362 177.100 177.584 -0.202 0.000 1.174 210 A CA -0.231 51.666 52.037 -0.234 0.000 0.828 210 A CB 0.180 19.055 19.000 -0.207 0.000 1.099 210 A HN 0.707 nan 8.150 nan 0.000 0.516 211 L N 2.322 123.432 121.223 -0.189 0.000 2.334 211 L HA 0.395 4.735 4.340 0.000 0.000 0.275 211 L C 0.519 177.312 176.870 -0.129 0.000 1.036 211 L CA -0.905 53.841 54.840 -0.157 0.000 0.807 211 L CB 1.128 43.094 42.059 -0.154 0.000 1.231 211 L HN 0.648 nan 8.230 nan 0.000 0.438 212 E N 0.856 120.987 120.200 -0.116 0.000 2.397 212 E HA -0.005 4.345 4.350 0.000 0.000 0.254 212 E C 0.127 176.679 176.600 -0.080 0.000 1.231 212 E CA -0.073 56.269 56.400 -0.097 0.000 0.954 212 E CB 0.623 30.270 29.700 -0.089 0.000 1.024 212 E HN 0.533 nan 8.360 nan 0.000 0.481 213 D N 0.432 120.794 120.400 -0.064 0.000 2.218 213 D HA -0.173 4.467 4.640 0.000 0.000 0.204 213 D C 1.076 177.346 176.300 -0.051 0.000 0.976 213 D CA 1.275 55.246 54.000 -0.048 0.000 0.853 213 D CB -0.023 40.756 40.800 -0.036 0.000 0.939 213 D HN 0.415 nan 8.370 nan 0.000 0.481 214 D N -0.436 119.927 120.400 -0.062 0.000 2.348 214 D HA -0.018 4.622 4.640 0.000 0.000 0.216 214 D C 1.750 177.977 176.300 -0.122 0.000 0.970 214 D CA 0.966 54.923 54.000 -0.072 0.000 0.889 214 D CB -0.604 40.157 40.800 -0.064 0.000 0.912 214 D HN 0.241 nan 8.370 nan 0.000 0.524 215 G N -0.176 108.553 108.800 -0.119 0.000 2.168 215 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 215 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 215 G C 0.942 175.715 174.900 -0.211 0.000 0.977 215 G CA 1.260 46.271 45.100 -0.148 0.000 0.659 215 G HN 1.028 nan 8.290 nan 0.000 0.533 216 V N -4.365 115.438 119.914 -0.185 0.000 3.485 216 V HA 0.479 4.599 4.120 0.000 0.000 0.280 216 V C 0.734 176.771 176.094 -0.094 0.000 1.495 216 V CA 0.969 63.177 62.300 -0.153 0.000 1.018 216 V CB 0.630 32.362 31.823 -0.152 0.000 0.818 216 V HN 0.268 nan 8.190 nan 0.000 0.436 217 T N 3.051 117.549 114.554 -0.094 0.000 2.795 217 T HA 0.664 5.014 4.350 0.000 0.000 0.282 217 T C -0.117 174.521 174.700 -0.103 0.000 0.980 217 T CA -0.055 61.994 62.100 -0.086 0.000 1.012 217 T CB 1.784 70.607 68.868 -0.075 0.000 0.936 217 T HN 0.232 nan 8.240 nan 0.000 0.457 218 I N 3.440 123.946 120.570 -0.106 0.000 2.441 218 I HA 0.128 4.298 4.170 0.000 0.000 0.287 218 I C 1.088 177.118 176.117 -0.145 0.000 1.049 218 I CA -0.584 60.639 61.300 -0.128 0.000 1.381 218 I CB 0.708 38.638 38.000 -0.117 0.000 1.409 218 I HN 0.515 nan 8.210 nan 0.000 0.523 219 Q N 7.354 127.045 119.800 -0.182 0.000 2.479 219 Q HA 0.099 4.439 4.340 0.000 0.000 0.267 219 Q C -2.057 173.755 176.000 -0.314 0.000 1.071 219 Q CA -1.390 54.271 55.803 -0.237 0.000 0.935 219 Q CB -0.064 28.512 28.738 -0.270 0.000 1.295 219 Q HN 0.378 nan 8.270 nan 0.000 0.476 220 P HA -0.132 nan 4.420 nan 0.000 0.263 220 P C -0.519 176.196 177.300 -0.975 0.000 1.195 220 P CA 0.331 63.144 63.100 -0.478 0.000 0.762 220 P CB -0.135 31.323 31.700 -0.403 0.000 0.799 221 F N 0.688 120.615 119.950 -0.039 0.000 3.019 221 F HA -0.189 4.338 4.527 0.000 0.000 0.259 221 F C 0.845 176.615 175.800 -0.051 0.000 0.976 221 F CA 0.498 58.475 58.000 -0.039 0.000 0.876 221 F CB -2.827 36.155 39.000 -0.030 0.000 0.784 221 F HN 0.385 nan 8.300 nan 0.000 0.786 222 G N -0.347 108.356 108.800 -0.162 0.000 2.838 222 G HA2 0.426 4.386 3.960 0.000 0.000 0.210 222 G HA3 0.426 4.386 3.960 0.000 0.000 0.210 222 G C 0.546 175.377 174.900 -0.116 0.000 1.153 222 G CA 0.249 45.245 45.100 -0.173 0.000 0.778 222 G HN 1.069 nan 8.290 nan 0.000 0.539 223 A N 1.236 124.016 122.820 -0.067 0.000 2.260 223 A HA 0.669 4.989 4.320 0.000 0.000 0.312 223 A C 0.426 178.004 177.584 -0.010 0.000 1.321 223 A CA 0.026 52.031 52.037 -0.053 0.000 0.928 223 A CB 0.207 19.183 19.000 -0.040 0.000 1.158 223 A HN 0.392 nan 8.150 nan 0.000 0.542 224 T N -0.798 113.734 114.554 -0.037 0.000 2.858 224 T HA 0.746 5.096 4.350 0.000 0.000 0.285 224 T C -0.440 174.199 174.700 -0.101 0.000 1.052 224 T CA -0.628 61.448 62.100 -0.039 0.000 1.009 224 T CB 1.112 69.958 68.868 -0.037 0.000 1.241 224 T HN 0.351 nan 8.240 nan 0.000 0.542 225 I N 2.471 122.956 120.570 -0.141 0.000 2.595 225 I HA 0.292 4.462 4.170 0.000 0.000 0.275 225 I C -1.503 174.489 176.117 -0.207 0.000 1.092 225 I CA -2.221 58.909 61.300 -0.284 0.000 1.145 225 I CB 2.082 39.837 38.000 -0.410 0.000 1.276 225 I HN 0.602 nan 8.210 nan 0.000 0.497 226 P HA -0.100 nan 4.420 nan 0.000 0.229 226 P C -0.288 176.957 177.300 -0.091 0.000 1.160 226 P CA 1.098 64.123 63.100 -0.125 0.000 0.777 226 P CB 0.442 32.090 31.700 -0.087 0.000 0.814 227 Y N -0.957 119.114 120.300 -0.382 0.000 2.513 227 Y HA 0.430 4.980 4.550 0.000 0.000 0.340 227 Y C -1.369 174.206 175.900 -0.541 0.000 1.055 227 Y CA -1.377 56.478 58.100 -0.409 0.000 1.020 227 Y CB 1.277 39.399 38.460 -0.563 0.000 1.301 227 Y HN -0.310 nan 8.280 nan 0.000 0.453 228 Y N 5.870 125.694 120.300 -0.793 0.000 2.356 228 Y HA 0.421 4.971 4.550 0.000 0.000 0.334 228 Y C -0.508 175.018 175.900 -0.624 0.000 0.958 228 Y CA -0.698 57.099 58.100 -0.505 0.000 1.196 228 Y CB 0.472 38.738 38.460 -0.323 0.000 1.137 228 Y HN 0.457 nan 8.280 nan 0.000 0.485 229 F N 0.840 120.762 119.950 -0.047 0.000 2.408 229 F HA 0.403 4.930 4.527 0.000 0.000 0.303 229 F C 0.991 176.830 175.800 0.065 0.000 1.268 229 F CA 0.145 58.208 58.000 0.105 0.000 1.218 229 F CB 0.587 39.705 39.000 0.197 0.000 1.283 229 F HN 0.229 nan 8.300 nan 0.000 0.545 230 T N -0.664 114.089 114.554 0.332 0.000 2.894 230 T HA 0.591 4.941 4.350 0.000 0.000 0.309 230 T C -0.729 174.077 174.700 0.178 0.000 1.208 230 T CA 0.078 62.294 62.100 0.193 0.000 1.016 230 T CB 1.122 70.064 68.868 0.124 0.000 1.192 230 T HN 1.344 nan 8.240 nan 0.000 0.491 231 G N 2.340 111.223 108.800 0.139 0.000 2.692 231 G HA2 -0.005 3.956 3.960 0.000 0.000 0.686 231 G HA3 -0.005 3.956 3.960 0.000 0.000 0.686 231 G C -0.927 174.060 174.900 0.145 0.000 1.243 231 G CA -0.446 44.732 45.100 0.129 0.000 0.782 231 G HN 1.117 nan 8.290 nan 0.000 0.625 232 H N 1.007 120.103 119.070 0.043 0.000 2.548 232 H HA 0.390 4.946 4.556 0.000 0.000 0.331 232 H C 1.135 176.476 175.328 0.021 0.000 1.093 232 H CA 0.453 56.524 56.048 0.039 0.000 1.367 232 H CB 1.465 31.242 29.762 0.026 0.000 1.455 232 H HN 0.708 nan 8.280 nan 0.000 0.519 233 E N 2.462 122.424 120.200 -0.397 0.000 2.057 233 E HA 0.204 4.554 4.350 0.000 0.000 0.190 233 E C 0.360 176.908 176.600 -0.086 0.000 0.969 233 E CA 0.599 56.712 56.400 -0.477 0.000 0.812 233 E CB 0.496 29.995 29.700 -0.335 0.000 0.777 233 E HN 0.888 nan 8.360 nan 0.000 0.455 234 G N 0.044 108.819 108.800 -0.041 0.000 2.315 234 G HA2 0.100 4.060 3.960 0.000 0.000 0.294 234 G HA3 0.100 4.060 3.960 0.000 0.000 0.294 234 G C -2.972 171.835 174.900 -0.154 0.000 1.300 234 G CA -0.986 44.081 45.100 -0.056 0.000 0.843 234 G HN -0.116 nan 8.290 nan 0.000 0.527 235 P HA 0.207 nan 4.420 nan 0.000 0.271 235 P C -0.751 176.435 177.300 -0.190 0.000 1.216 235 P CA 0.421 63.200 63.100 -0.535 0.000 0.776 235 P CB 2.107 33.152 31.700 -1.091 0.000 0.881 236 D N 0.785 121.116 120.400 -0.115 0.000 2.723 236 D HA 0.162 4.802 4.640 0.000 0.000 0.205 236 D C -0.068 176.201 176.300 -0.053 0.000 1.295 236 D CA -0.313 53.668 54.000 -0.031 0.000 1.112 236 D CB 0.884 41.699 40.800 0.026 0.000 1.193 236 D HN 0.256 nan 8.370 nan 0.000 0.610 237 S N -0.792 114.846 115.700 -0.103 0.000 2.584 237 S HA 0.362 4.832 4.470 0.000 0.000 0.270 237 S C 0.328 174.806 174.600 -0.203 0.000 1.346 237 S CA -0.379 57.679 58.200 -0.236 0.000 1.018 237 S CB 0.442 63.243 63.200 -0.665 0.000 0.899 237 S HN 0.572 nan 8.310 nan 0.000 0.542 238 C N -0.130 119.077 119.300 -0.155 0.000 3.288 238 C HA 0.937 5.397 4.460 0.000 0.000 0.318 238 C C -0.469 174.567 174.990 0.077 0.000 1.356 238 C CA -1.301 57.710 59.018 -0.012 0.000 1.359 238 C CB 0.221 27.988 27.740 0.044 0.000 1.688 238 C HN 1.202 nan 8.230 nan 0.000 0.467 239 C N 1.060 120.461 119.300 0.169 0.000 3.288 239 C HA 0.897 5.357 4.460 0.000 0.000 0.318 239 C C -0.444 174.738 174.990 0.320 0.000 1.356 239 C CA -0.665 58.502 59.018 0.248 0.000 1.359 239 C CB 0.483 28.381 27.740 0.264 0.000 1.688 239 C HN 1.409 nan 8.230 nan 0.000 0.467 240 I N 0.067 120.821 120.570 0.308 0.000 3.100 240 I HA 0.935 5.105 4.170 0.000 0.000 0.312 240 I C -0.651 175.656 176.117 0.317 0.000 1.063 240 I CA -0.373 61.111 61.300 0.306 0.000 1.031 240 I CB 1.681 39.768 38.000 0.145 0.000 1.243 240 I HN 0.885 nan 8.210 nan 0.000 0.483 241 D N 0.068 120.618 120.400 0.251 0.000 2.553 241 D HA 0.257 4.897 4.640 0.000 0.000 0.249 241 D C 0.646 176.942 176.300 -0.007 0.000 1.062 241 D CA -0.348 53.629 54.000 -0.039 0.000 1.085 241 D CB 1.256 42.027 40.800 -0.049 0.000 1.350 241 D HN 0.619 nan 8.370 nan 0.000 0.575 242 S N -1.115 114.543 115.700 -0.070 0.000 2.500 242 S HA -0.152 4.318 4.470 0.000 0.000 0.239 242 S C 0.550 175.170 174.600 0.032 0.000 0.989 242 S CA 0.790 58.998 58.200 0.013 0.000 0.951 242 S CB -0.372 62.819 63.200 -0.015 0.000 0.759 242 S HN 0.446 nan 8.310 nan 0.000 0.523 243 D N 1.188 121.624 120.400 0.059 0.000 2.340 243 D HA 0.173 4.813 4.640 0.000 0.000 0.217 243 D C -0.069 176.269 176.300 0.064 0.000 1.081 243 D CA 0.099 54.145 54.000 0.077 0.000 0.842 243 D CB -0.147 40.749 40.800 0.160 0.000 0.934 243 D HN 0.221 nan 8.370 nan 0.000 0.511 244 D N 0.426 120.862 120.400 0.059 0.000 2.981 244 D HA -0.151 4.489 4.640 0.000 0.000 0.223 244 D C -0.396 175.940 176.300 0.059 0.000 1.151 244 D CA 0.467 54.509 54.000 0.070 0.000 0.827 244 D CB -0.999 39.853 40.800 0.086 0.000 1.101 244 D HN 0.288 nan 8.370 nan 0.000 0.426 245 N N 0.631 119.367 118.700 0.061 0.000 2.530 245 N HA 0.332 5.072 4.740 0.000 0.000 0.277 245 N C 0.216 175.686 175.510 -0.066 0.000 1.168 245 N CA -0.132 52.884 53.050 -0.056 0.000 0.979 245 N CB 1.312 39.743 38.487 -0.093 0.000 1.141 245 N HN 0.247 nan 8.380 nan 0.000 0.459 246 L N 2.646 123.706 121.223 -0.271 0.000 2.296 246 L HA 0.367 4.707 4.340 0.000 0.000 0.286 246 L C -1.136 175.643 176.870 -0.152 0.000 1.023 246 L CA -0.733 53.958 54.840 -0.248 0.000 0.812 246 L CB 0.507 42.153 42.059 -0.688 0.000 1.223 246 L HN 0.501 nan 8.230 nan 0.000 0.421 247 Y N 3.854 124.183 120.300 0.049 0.000 2.342 247 Y HA 0.396 4.946 4.550 0.000 0.000 0.338 247 Y C -0.003 175.930 175.900 0.055 0.000 0.965 247 Y CA -0.765 57.377 58.100 0.070 0.000 1.159 247 Y CB 1.806 40.296 38.460 0.050 0.000 1.157 247 Y HN 0.168 nan 8.280 nan 0.000 0.486 248 V N 4.086 124.120 119.914 0.200 0.000 2.378 248 V HA 0.647 4.767 4.120 0.000 0.000 0.288 248 V C 0.348 176.492 176.094 0.084 0.000 1.016 248 V CA -0.961 61.427 62.300 0.145 0.000 0.840 248 V CB 0.939 32.915 31.823 0.254 0.000 0.994 248 V HN 0.931 nan 8.190 nan 0.000 0.431 252 G N 3.703 112.085 108.800 -0.697 0.000 2.179 252 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 252 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 252 G C 0.422 175.195 174.900 -0.212 0.000 0.977 252 G CA 0.711 45.514 45.100 -0.495 0.000 0.641 252 G HN 0.626 nan 8.290 nan 0.000 0.533 253 Q N -0.640 119.071 119.800 -0.149 0.000 2.189 253 Q HA 0.417 4.757 4.340 0.000 0.000 0.223 253 Q C 1.559 177.520 176.000 -0.064 0.000 0.828 253 Q CA 0.177 55.940 55.803 -0.067 0.000 0.967 253 Q CB 1.125 29.850 28.738 -0.023 0.000 1.139 253 Q HN 1.459 nan 8.270 nan 0.000 0.497 254 G N 3.049 111.793 108.800 -0.093 0.000 2.338 254 G HA2 -0.320 3.640 3.960 0.000 0.000 0.296 254 G HA3 -0.320 3.640 3.960 0.000 0.000 0.296 254 G C -0.085 174.761 174.900 -0.089 0.000 1.040 254 G CA 1.055 46.097 45.100 -0.097 0.000 1.004 254 G HN 0.432 nan 8.290 nan 0.000 0.509 255 R N -3.004 117.458 120.500 -0.064 0.000 2.752 255 R HA 0.767 5.107 4.340 0.000 0.000 0.277 255 R C -1.531 174.758 176.300 -0.018 0.000 1.024 255 R CA -1.137 54.935 56.100 -0.047 0.000 0.866 255 R CB 1.200 31.485 30.300 -0.024 0.000 1.278 255 R HN 0.447 nan 8.270 nan 0.000 0.473 256 V N 1.555 121.463 119.914 -0.009 0.000 2.638 256 V HA 0.485 4.605 4.120 0.000 0.000 0.306 256 V C -0.699 175.400 176.094 0.009 0.000 1.052 256 V CA -0.769 61.544 62.300 0.022 0.000 0.885 256 V CB 1.892 33.736 31.823 0.035 0.000 0.999 256 V HN 0.531 nan 8.190 nan 0.000 0.424 257 L N 4.423 125.664 121.223 0.029 0.000 2.325 257 L HA 0.739 5.079 4.340 0.000 0.000 0.278 257 L C -0.829 175.900 176.870 -0.235 0.000 1.023 257 L CA -0.826 53.945 54.840 -0.115 0.000 0.811 257 L CB 2.167 44.203 42.059 -0.039 0.000 1.249 257 L HN 0.389 nan 8.230 nan 0.000 0.431 258 V N 2.482 122.106 119.914 -0.483 0.000 2.495 258 V HA 0.504 4.624 4.120 0.000 0.000 0.298 258 V C -0.623 175.014 176.094 -0.761 0.000 1.031 258 V CA -0.584 61.401 62.300 -0.525 0.000 0.871 258 V CB 1.638 33.224 31.823 -0.396 0.000 0.988 258 V HN 0.399 nan 8.190 nan 0.000 0.432 259 F N 2.436 122.136 119.950 -0.417 0.000 2.579 259 F HA 0.586 5.113 4.527 0.000 0.000 0.324 259 F C 0.515 176.098 175.800 -0.362 0.000 1.058 259 F CA -0.879 56.889 58.000 -0.387 0.000 0.944 259 F CB 1.644 40.361 39.000 -0.472 0.000 1.245 259 F HN 0.645 nan 8.300 nan 0.000 0.477 260 N N 0.680 119.350 118.700 -0.050 0.000 2.418 260 N HA 0.156 4.896 4.740 0.000 0.000 0.283 260 N C 0.525 176.060 175.510 0.041 0.000 1.267 260 N CA -0.708 52.307 53.050 -0.058 0.000 0.975 260 N CB 0.234 38.701 38.487 -0.033 0.000 1.167 260 N HN 0.690 nan 8.380 nan 0.000 0.581 261 K N -0.737 119.718 120.400 0.092 0.000 2.281 261 K HA -0.081 4.239 4.320 0.000 0.000 0.203 261 K C 0.943 177.762 176.600 0.365 0.000 1.046 261 K CA 1.088 57.514 56.287 0.233 0.000 0.938 261 K CB -0.111 32.483 32.500 0.156 0.000 0.737 261 K HN 0.406 nan 8.250 nan 0.000 0.458 262 R N 0.088 120.771 120.500 0.305 0.000 2.317 262 R HA 0.075 4.415 4.340 0.000 0.000 0.208 262 R C 0.518 177.062 176.300 0.407 0.000 0.914 262 R CA 0.450 56.764 56.100 0.358 0.000 1.060 262 R CB 0.499 31.018 30.300 0.365 0.000 1.015 262 R HN 0.564 nan 8.270 nan 0.000 0.498 263 G N 0.382 109.418 108.800 0.393 0.000 2.132 263 G HA2 -0.294 3.666 3.960 0.000 0.000 0.234 263 G HA3 -0.294 3.666 3.960 0.000 0.000 0.234 263 G C -0.358 174.573 174.900 0.052 0.000 0.989 263 G CA -0.293 44.918 45.100 0.186 0.000 0.676 263 G HN 0.294 nan 8.290 nan 0.000 0.522 264 Y N 1.222 121.604 120.300 0.136 0.000 2.323 264 Y HA 0.507 5.057 4.550 0.000 0.000 0.331 264 Y C -1.611 174.279 175.900 -0.017 0.000 1.092 264 Y CA -2.206 55.951 58.100 0.094 0.000 1.150 264 Y CB 1.749 40.233 38.460 0.039 0.000 1.200 264 Y HN -0.008 nan 8.280 nan 0.000 0.472 265 P HA 0.094 nan 4.420 nan 0.000 0.271 265 P C 0.126 177.271 177.300 -0.258 0.000 1.220 265 P CA 0.380 63.156 63.100 -0.540 0.000 0.768 265 P CB 1.026 32.372 31.700 -0.590 0.000 0.848 266 I N -0.226 120.158 120.570 -0.309 0.000 4.442 266 I HA 0.530 4.700 4.170 0.000 0.000 0.331 266 I C 0.321 176.444 176.117 0.010 0.000 1.364 266 I CA -0.333 60.877 61.300 -0.149 0.000 1.207 266 I CB 0.941 38.784 38.000 -0.262 0.000 1.298 266 I HN 0.328 nan 8.210 nan 0.000 0.463 267 G N 1.150 109.908 108.800 -0.069 0.000 2.673 267 G HA2 0.568 4.528 3.960 0.000 0.000 0.292 267 G HA3 0.568 4.528 3.960 0.000 0.000 0.292 267 G C -2.223 172.617 174.900 -0.100 0.000 1.450 267 G CA -0.426 44.695 45.100 0.035 0.000 0.837 267 G HN 0.186 nan 8.290 nan 0.000 0.505 268 Q N -0.001 119.758 119.800 -0.070 0.000 2.284 268 Q HA 0.610 4.950 4.340 0.000 0.000 0.269 268 Q C -1.646 174.318 176.000 -0.060 0.000 1.026 268 Q CA -0.695 55.065 55.803 -0.071 0.000 0.831 268 Q CB 2.242 30.948 28.738 -0.054 0.000 1.322 268 Q HN 0.518 nan 8.270 nan 0.000 0.419 269 I N 4.814 125.353 120.570 -0.052 0.000 2.382 269 I HA 0.351 4.521 4.170 0.000 0.000 0.286 269 I C -0.680 175.399 176.117 -0.064 0.000 1.002 269 I CA -0.584 60.681 61.300 -0.059 0.000 1.135 269 I CB 1.334 39.303 38.000 -0.050 0.000 1.288 269 I HN 0.453 nan 8.210 nan 0.000 0.448 270 L N 6.105 127.285 121.223 -0.071 0.000 2.325 270 L HA 0.517 4.857 4.340 0.000 0.000 0.279 270 L C -0.274 176.509 176.870 -0.144 0.000 1.054 270 L CA -0.910 53.879 54.840 -0.085 0.000 0.804 270 L CB 1.353 43.376 42.059 -0.060 0.000 1.200 270 L HN 0.371 nan 8.230 nan 0.000 0.436 271 I N 2.990 123.441 120.570 -0.198 0.000 2.353 271 I HA 0.312 4.482 4.170 0.000 0.000 0.293 271 I C -2.059 173.901 176.117 -0.261 0.000 0.992 271 I CA -2.557 58.516 61.300 -0.378 0.000 1.268 271 I CB 1.012 38.744 38.000 -0.447 0.000 1.387 271 I HN 0.221 nan 8.210 nan 0.000 0.478 272 P HA 0.151 nan 4.420 nan 0.000 0.264 272 P C 0.825 178.106 177.300 -0.032 0.000 1.183 272 P CA 0.676 63.731 63.100 -0.075 0.000 0.763 272 P CB 0.551 32.265 31.700 0.023 0.000 0.807 273 G N 3.241 112.049 108.800 0.013 0.000 2.176 273 G HA2 -0.331 3.629 3.960 0.000 0.000 0.253 273 G HA3 -0.331 3.629 3.960 0.000 0.000 0.253 273 G C 1.242 176.194 174.900 0.087 0.000 0.979 273 G CA 0.441 45.588 45.100 0.079 0.000 0.641 273 G HN 0.661 nan 8.290 nan 0.000 0.530 274 R N 0.283 120.792 120.500 0.015 0.000 2.105 274 R HA -0.061 4.279 4.340 0.000 0.000 0.239 274 R C 1.551 177.852 176.300 0.002 0.000 1.135 274 R CA 1.817 57.914 56.100 -0.005 0.000 0.967 274 R CB -0.584 29.694 30.300 -0.037 0.000 0.861 274 R HN 0.291 nan 8.270 nan 0.000 0.442 275 D N 1.109 121.516 120.400 0.011 0.000 2.218 275 D HA -0.126 4.514 4.640 0.000 0.000 0.204 275 D C 0.972 177.278 176.300 0.010 0.000 0.976 275 D CA 1.249 55.255 54.000 0.010 0.000 0.853 275 D CB -0.019 40.790 40.800 0.014 0.000 0.939 275 D HN 0.437 nan 8.370 nan 0.000 0.481 276 E N -0.861 119.359 120.200 0.032 0.000 2.479 276 E HA 0.278 4.628 4.350 0.000 0.000 0.193 276 E C 1.258 177.791 176.600 -0.112 0.000 1.049 276 E CA 0.346 56.756 56.400 0.016 0.000 0.870 276 E CB 0.507 30.289 29.700 0.137 0.000 0.944 276 E HN 0.232 nan 8.360 nan 0.000 0.492 277 G N 0.486 109.227 108.800 -0.098 0.000 2.157 277 G HA2 -0.244 3.716 3.960 0.000 0.000 0.239 277 G HA3 -0.244 3.716 3.960 0.000 0.000 0.239 277 G C 0.127 174.897 174.900 -0.216 0.000 0.982 277 G CA -0.111 44.893 45.100 -0.159 0.000 0.650 277 G HN 0.327 nan 8.290 nan 0.000 0.527 281 R N 2.273 122.668 120.500 -0.174 0.000 4.556 281 R HA 0.175 4.515 4.340 0.000 0.000 0.197 281 R C 0.238 176.530 176.300 -0.013 0.000 1.791 281 R CA -0.097 55.873 56.100 -0.216 0.000 1.526 281 R CB -0.024 30.232 30.300 -0.073 0.000 1.410 281 R HN 0.172 nan 8.270 nan 0.000 0.826 282 S N -0.177 115.504 115.700 -0.030 0.000 2.430 282 S HA 0.048 4.518 4.470 0.000 0.000 0.282 282 S C 1.280 175.951 174.600 0.119 0.000 1.186 282 S CA -0.615 57.605 58.200 0.033 0.000 1.060 282 S CB 1.301 64.489 63.200 -0.020 0.000 0.966 282 S HN 0.474 nan 8.310 nan 0.000 0.501 283 T N -1.064 113.581 114.554 0.152 0.000 2.969 283 T HA 0.272 4.622 4.350 0.000 0.000 0.250 283 T C 0.094 174.872 174.700 0.130 0.000 1.021 283 T CA 0.056 62.259 62.100 0.171 0.000 1.003 283 T CB -0.307 68.666 68.868 0.174 0.000 1.040 283 T HN 0.774 nan 8.240 nan 0.000 0.492 284 H N 1.470 120.569 119.070 0.047 0.000 3.086 284 H HA 0.511 5.067 4.556 0.000 0.000 0.353 284 H C -3.199 172.138 175.328 0.014 0.000 1.134 284 H CA -1.289 54.781 56.048 0.036 0.000 1.248 284 H CB 2.950 32.729 29.762 0.027 0.000 1.878 284 H HN 0.015 nan 8.280 nan 0.000 0.527 285 P HA 0.327 nan 4.420 nan 0.000 0.304 285 P C -1.547 175.810 177.300 0.094 0.000 1.381 285 P CA -0.889 62.231 63.100 0.034 0.000 0.995 285 P CB 2.869 34.556 31.700 -0.021 0.000 1.194 286 Q N 1.493 121.258 119.800 -0.058 0.000 2.403 286 Q HA 0.489 4.829 4.340 0.000 0.000 0.267 286 Q C -1.935 174.021 176.000 -0.073 0.000 0.991 286 Q CA -0.335 55.509 55.803 0.069 0.000 0.906 286 Q CB 1.113 30.012 28.738 0.268 0.000 1.422 286 Q HN 0.252 nan 8.270 nan 0.000 0.400 287 F N 2.716 122.660 119.950 -0.009 0.000 2.384 287 F HA 0.479 5.006 4.527 0.000 0.000 0.338 287 F C 0.638 176.121 175.800 -0.528 0.000 1.103 287 F CA -0.524 57.347 58.000 -0.215 0.000 1.157 287 F CB 0.815 39.670 39.000 -0.241 0.000 1.167 287 F HN 0.424 nan 8.300 nan 0.000 0.529 288 I N 5.245 125.534 120.570 -0.468 0.000 2.517 288 I HA 0.097 4.267 4.170 0.000 0.000 0.285 288 I C -2.050 173.698 176.117 -0.615 0.000 1.106 288 I CA -1.711 59.016 61.300 -0.956 0.000 1.402 288 I CB 0.417 38.132 38.000 -0.476 0.000 1.399 288 I HN 0.264 nan 8.210 nan 0.000 0.535 289 P HA -0.085 nan 4.420 nan 0.000 0.263 289 P C 0.812 177.884 177.300 -0.380 0.000 1.168 289 P CA 0.862 63.654 63.100 -0.513 0.000 0.759 289 P CB 0.419 31.857 31.700 -0.437 0.000 0.782 290 G N 0.986 109.556 108.800 -0.384 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 0.392 175.171 174.900 -0.200 0.000 0.975 290 G CA 0.597 45.538 45.100 -0.266 0.000 0.644 290 G HN 0.835 nan 8.290 nan 0.000 0.537 291 T N -1.173 113.256 114.554 -0.208 0.000 2.864 291 T HA 0.564 4.914 4.350 0.000 0.000 0.289 291 T C 1.018 175.645 174.700 -0.120 0.000 1.082 291 T CA 0.233 62.247 62.100 -0.143 0.000 1.009 291 T CB 0.892 69.691 68.868 -0.116 0.000 1.234 291 T HN 0.515 nan 8.240 nan 0.000 0.526 292 N N 0.791 119.455 118.700 -0.060 0.000 2.235 292 N HA 0.124 4.864 4.740 0.000 0.000 0.209 292 N C 0.260 175.877 175.510 0.179 0.000 1.122 292 N CA -0.476 52.590 53.050 0.027 0.000 0.845 292 N CB 0.397 38.864 38.487 -0.032 0.000 1.004 292 N HN 0.436 nan 8.380 nan 0.000 0.499 293 Q N 1.526 121.360 119.800 0.057 0.000 2.295 293 Q HA 0.192 4.532 4.340 0.000 0.000 0.259 293 Q C -1.158 174.718 176.000 -0.207 0.000 0.976 293 Q CA -0.671 55.077 55.803 -0.092 0.000 0.923 293 Q CB 0.768 29.412 28.738 -0.157 0.000 1.185 293 Q HN 0.340 nan 8.270 nan 0.000 0.410 294 L N 5.323 126.301 121.223 -0.408 0.000 2.307 294 L HA 0.463 4.803 4.340 0.000 0.000 0.282 294 L C -1.119 175.470 176.870 -0.468 0.000 1.051 294 L CA -0.393 54.025 54.840 -0.704 0.000 0.804 294 L CB 1.204 42.733 42.059 -0.883 0.000 1.197 294 L HN 0.615 nan 8.230 nan 0.000 0.431 295 I N 6.089 126.423 120.570 -0.394 0.000 2.441 295 I HA 0.431 4.602 4.170 0.000 0.000 0.295 295 I C -0.276 175.754 176.117 -0.145 0.000 0.994 295 I CA -0.389 60.735 61.300 -0.295 0.000 1.144 295 I CB 1.527 39.372 38.000 -0.258 0.000 1.314 295 I HN 0.528 nan 8.210 nan 0.000 0.445 296 I N 5.401 125.944 120.570 -0.045 0.000 2.533 296 I HA 0.367 4.537 4.170 0.000 0.000 0.290 296 I C -0.262 175.932 176.117 0.129 0.000 1.056 296 I CA -0.641 60.682 61.300 0.040 0.000 1.057 296 I CB 2.203 40.224 38.000 0.034 0.000 1.240 296 I HN 0.616 nan 8.210 nan 0.000 0.423 297 C N 2.774 122.145 119.300 0.118 0.000 2.376 297 C HA 0.920 5.380 4.460 0.000 0.000 0.335 297 C C 0.133 175.208 174.990 0.141 0.000 1.229 297 C CA -0.517 58.575 59.018 0.124 0.000 1.867 297 C CB 0.892 28.666 27.740 0.057 0.000 2.319 297 C HN 0.834 nan 8.230 nan 0.000 0.515 298 S N 1.377 117.178 115.700 0.169 0.000 2.625 298 S HA 0.828 5.298 4.470 0.000 0.000 0.271 298 S C -1.361 173.316 174.600 0.128 0.000 1.161 298 S CA -0.526 57.758 58.200 0.140 0.000 0.820 298 S CB 1.647 64.925 63.200 0.130 0.000 1.137 298 S HN 1.227 nan 8.310 nan 0.000 0.470 299 N N 0.147 118.903 118.700 0.094 0.000 2.416 299 N HA 0.496 5.236 4.740 0.000 0.000 0.276 299 N C -1.547 174.015 175.510 0.086 0.000 1.261 299 N CA -0.656 52.443 53.050 0.082 0.000 0.790 299 N CB 1.526 40.045 38.487 0.054 0.000 1.554 299 N HN 0.364 nan 8.380 nan 0.000 0.481 300 D N 0.285 120.743 120.400 0.096 0.000 2.643 300 D HA 0.361 5.001 4.640 0.000 0.000 0.244 300 D C 0.795 177.158 176.300 0.105 0.000 1.257 300 D CA -0.368 53.700 54.000 0.115 0.000 0.831 300 D CB -0.233 40.661 40.800 0.157 0.000 1.043 300 D HN 0.630 nan 8.370 nan 0.000 0.488 301 I N 0.297 120.927 120.570 0.100 0.000 2.145 301 I HA -0.263 3.907 4.170 0.000 0.000 0.244 301 I C 1.243 177.420 176.117 0.100 0.000 1.075 301 I CA 1.148 62.517 61.300 0.116 0.000 1.332 301 I CB -0.141 37.957 38.000 0.164 0.000 1.033 301 I HN 0.213 nan 8.210 nan 0.000 0.410 305 G N -0.543 108.308 108.800 0.085 0.000 2.801 305 G HA2 0.483 4.443 3.960 0.000 0.000 0.244 305 G HA3 0.483 4.443 3.960 0.000 0.000 0.244 305 G C 0.751 175.692 174.900 0.068 0.000 1.385 305 G CA 1.022 46.169 45.100 0.077 0.000 0.894 305 G HN 2.477 nan 8.290 nan 0.000 0.562 306 G N -1.793 107.037 108.800 0.050 0.000 3.393 306 G HA2 0.530 4.490 3.960 0.000 0.000 0.676 306 G HA3 0.530 4.490 3.960 0.000 0.000 0.676 306 G C -0.336 174.582 174.900 0.031 0.000 1.224 306 G CA 0.606 45.725 45.100 0.031 0.000 1.109 306 G HN 1.865 nan 8.290 nan 0.000 0.519 310 Y N 0.657 121.005 120.300 0.078 0.000 2.568 310 Y HA 0.804 5.354 4.550 0.000 0.000 0.327 310 Y C 0.568 176.443 175.900 -0.042 0.000 1.163 310 Y CA -0.556 57.577 58.100 0.054 0.000 1.219 310 Y CB 2.201 40.668 38.460 0.011 0.000 1.308 310 Y HN 0.463 nan 8.280 nan 0.000 0.503 311 T N 0.820 115.433 114.554 0.098 0.000 2.853 311 T HA 0.737 5.087 4.350 0.000 0.000 0.311 311 T C -1.712 172.940 174.700 -0.080 0.000 1.307 311 T CA -0.461 61.571 62.100 -0.112 0.000 1.019 311 T CB 0.859 69.539 68.868 -0.314 0.000 1.264 311 T HN 0.884 nan 8.240 nan 0.000 0.497 312 V N 0.888 120.708 119.914 -0.157 0.000 3.279 312 V HA 0.716 4.836 4.120 0.000 0.000 0.296 312 V C -1.596 174.388 176.094 -0.184 0.000 1.470 312 V CA -1.292 60.922 62.300 -0.143 0.000 1.065 312 V CB 2.019 33.760 31.823 -0.137 0.000 1.124 312 V HN 0.820 nan 8.190 nan 0.000 0.461 313 N N 1.217 119.806 118.700 -0.185 0.000 2.421 313 N HA 0.662 5.402 4.740 0.000 0.000 0.285 313 N C 0.218 175.603 175.510 -0.209 0.000 1.027 313 N CA 0.491 53.434 53.050 -0.178 0.000 0.918 313 N CB 1.999 40.368 38.487 -0.197 0.000 1.152 313 N HN 1.219 nan 8.380 nan 0.000 0.485 314 G N 0.353 109.126 108.800 -0.044 0.000 2.535 314 G HA2 0.276 4.236 3.960 0.000 0.000 0.282 314 G HA3 0.276 4.236 3.960 0.000 0.000 0.282 314 G C 0.592 175.436 174.900 -0.092 0.000 1.350 314 G CA -0.381 44.759 45.100 0.067 0.000 1.039 314 G HN 0.456 nan 8.290 nan 0.000 0.509 315 F N 0.579 120.567 119.950 0.064 0.000 2.234 315 F HA 0.285 4.812 4.527 0.000 0.000 0.299 315 F C 1.680 177.411 175.800 -0.114 0.000 1.087 315 F CA 1.602 59.464 58.000 -0.229 0.000 1.340 315 F CB 0.043 38.812 39.000 -0.385 0.000 1.031 315 F HN 0.513 nan 8.300 nan 0.000 0.500 316 A N -0.966 121.951 122.820 0.162 0.000 2.588 316 A HA 0.505 4.825 4.320 0.000 0.000 0.290 316 A C -0.658 176.793 177.584 -0.221 0.000 1.136 316 A CA -1.020 51.033 52.037 0.027 0.000 0.681 316 A CB 0.795 19.854 19.000 0.099 0.000 1.282 316 A HN -0.056 nan 8.150 nan 0.000 0.421 317 K N 0.397 120.658 120.400 -0.233 0.000 2.319 317 K HA 0.361 4.681 4.320 0.000 0.000 0.265 317 K C 0.851 177.058 176.600 -0.655 0.000 1.000 317 K CA 0.542 56.603 56.287 -0.376 0.000 0.943 317 K CB 0.442 32.807 32.500 -0.224 0.000 0.950 317 K HN 0.874 nan 8.250 nan 0.000 0.485 318 G N 0.887 109.184 108.800 -0.837 0.000 2.690 318 G HA2 -0.089 3.871 3.960 0.000 0.000 0.239 318 G HA3 -0.089 3.871 3.960 0.000 0.000 0.239 318 G C -0.549 174.154 174.900 -0.328 0.000 1.233 318 G CA -0.093 44.532 45.100 -0.791 0.000 0.847 318 G HN 0.695 nan 8.290 nan 0.000 0.588 319 H N 0.018 118.945 119.070 -0.240 0.000 2.511 319 H HA 0.261 4.817 4.556 0.000 0.000 0.346 319 H C 0.348 175.626 175.328 -0.082 0.000 1.128 319 H CA -0.361 55.621 56.048 -0.111 0.000 1.342 319 H CB 0.970 30.730 29.762 -0.004 0.000 1.470 319 H HN 0.220 nan 8.280 nan 0.000 0.546 320 Q N 3.905 123.291 119.800 -0.692 0.000 2.815 320 Q HA 0.116 4.456 4.340 0.000 0.000 0.235 320 Q C 0.069 175.748 176.000 -0.534 0.000 1.354 320 Q CA -0.160 55.352 55.803 -0.486 0.000 0.953 320 Q CB -0.290 28.272 28.738 -0.292 0.000 1.613 320 Q HN 0.752 nan 8.270 nan 0.000 0.572 321 S N -0.102 115.466 115.700 -0.220 0.000 2.633 321 S HA 0.175 4.645 4.470 0.000 0.000 0.257 321 S C 1.269 175.725 174.600 -0.240 0.000 1.265 321 S CA -0.543 57.474 58.200 -0.304 0.000 0.980 321 S CB 0.097 62.894 63.200 -0.673 0.000 1.017 321 S HN 0.452 nan 8.310 nan 0.000 0.577 322 F N 0.759 120.751 119.950 0.070 0.000 2.053 322 F HA -0.268 4.259 4.527 0.000 0.000 0.295 322 F C 2.177 177.842 175.800 -0.224 0.000 1.102 322 F CA 1.699 59.656 58.000 -0.072 0.000 1.225 322 F CB -2.172 36.784 39.000 -0.073 0.000 0.961 322 F HN 0.493 nan 8.300 nan 0.000 0.495 323 Q N -0.090 119.553 119.800 -0.261 0.000 2.557 323 Q HA 0.030 4.370 4.340 0.000 0.000 0.217 323 Q C 0.878 176.566 176.000 -0.520 0.000 0.978 323 Q CA 1.008 56.570 55.803 -0.402 0.000 0.950 323 Q CB -0.984 27.475 28.738 -0.465 0.000 0.991 323 Q HN 0.574 nan 8.270 nan 0.000 0.533 324 F N -0.105 119.817 119.950 -0.048 0.000 2.724 324 F HA 0.192 4.719 4.527 0.000 0.000 0.306 324 F C 0.402 176.181 175.800 -0.035 0.000 1.100 324 F CA -0.628 57.343 58.000 -0.048 0.000 1.255 324 F CB 0.188 39.126 39.000 -0.103 0.000 1.072 324 F HN -0.068 nan 8.300 nan 0.000 0.589 325 Q N 2.486 122.348 119.800 0.103 0.000 2.263 325 Q HA 0.297 4.637 4.340 0.000 0.000 0.289 325 Q C 0.127 176.165 176.000 0.063 0.000 1.061 325 Q CA 0.344 56.190 55.803 0.072 0.000 0.927 325 Q CB 0.727 29.494 28.738 0.049 0.000 1.154 325 Q HN 0.422 nan 8.270 nan 0.000 0.378 326 L N 0.000 121.258 121.223 0.058 0.000 2.949 326 L HA 0.000 4.340 4.340 0.000 0.000 0.249 326 L CA 0.000 54.869 54.840 0.049 0.000 0.813 326 L CB 0.000 42.087 42.059 0.046 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502