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 1sxj_1_H DATA FIRST_RESID -12 DATA SEQUENCE GLEVLFQGPH XASXLEAKFE EASLFKRIID GFKDCVQLVN FQCKEDGIIA DATA SEQUENCE QAVDDSRVLL VSLEIGVEAF QEYRCDHPVT LGXDLTSLSK ILRCGNNTDT DATA SEQUENCE LTLIADNTPD SIILLFEDTK KDRIAEYSLK LXDIDADFLK IEELQYDSTL DATA SEQUENCE SLPSSEFSKI VRDLSQLSDS INIXITKETI KFVADGDIGS GSVIIKPFVD DATA SEQUENCE XEHPETSIKL EXDQPVDLTF GAKYLLDIIK GSSLSDRVGI RLSSEAPALF DATA SEQUENCE QFDLKSGFLQ FFLAPKF 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 -12 G HA2 0.000 nan 3.960 nan 0.000 0.244 -12 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -12 G C 0.000 174.876 174.900 -0.040 0.000 0.946 -12 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 -11 L N 0.990 122.191 121.223 -0.037 0.000 2.558 -11 L HA 0.762 5.103 4.340 0.000 0.000 0.225 -11 L C 1.949 178.792 176.870 -0.046 0.000 1.128 -11 L CA 2.312 57.130 54.840 -0.037 0.000 0.868 -11 L CB -1.606 40.434 42.059 -0.031 0.000 1.006 -11 L HN 0.785 nan 8.230 nan 0.000 0.454 -10 E N -0.042 120.128 120.200 -0.050 0.000 2.336 -10 E HA 0.568 4.918 4.350 0.000 0.000 0.214 -10 E C 1.012 177.564 176.600 -0.080 0.000 1.144 -10 E CA 0.635 57.002 56.400 -0.056 0.000 1.294 -10 E CB -0.559 29.113 29.700 -0.046 0.000 1.263 -10 E HN 1.398 nan 8.360 nan 0.000 0.439 -9 V N -0.148 119.709 119.914 -0.094 0.000 3.219 -9 V HA 0.678 4.799 4.120 0.000 0.000 0.377 -9 V C 0.790 176.762 176.094 -0.204 0.000 1.275 -9 V CA 0.727 62.935 62.300 -0.155 0.000 1.366 -9 V CB -0.270 31.475 31.823 -0.130 0.000 1.282 -9 V HN 0.711 nan 8.190 nan 0.000 0.487 -8 L N -0.530 120.614 121.223 -0.132 0.000 2.313 -8 L HA 0.900 5.240 4.340 0.000 0.000 0.283 -8 L C 0.249 177.107 176.870 -0.020 0.000 1.013 -8 L CA -1.159 53.656 54.840 -0.042 0.000 0.816 -8 L CB 0.205 42.296 42.059 0.054 0.000 1.236 -8 L HN 0.334 nan 8.230 nan 0.000 0.419 -7 F N 0.686 120.672 119.950 0.060 0.000 2.668 -7 F HA 0.121 4.648 4.527 0.000 0.000 0.338 -7 F C 1.784 177.636 175.800 0.086 0.000 1.194 -7 F CA 1.155 59.181 58.000 0.043 0.000 1.385 -7 F CB 0.420 39.431 39.000 0.017 0.000 1.088 -7 F HN 0.782 nan 8.300 nan 0.000 0.624 -6 Q N 1.097 121.043 119.800 0.244 0.000 2.287 -6 Q HA 0.109 4.449 4.340 0.000 0.000 0.201 -6 Q C 2.479 178.546 176.000 0.113 0.000 0.946 -6 Q CA 0.561 56.466 55.803 0.170 0.000 0.868 -6 Q CB -0.450 28.349 28.738 0.103 0.000 0.967 -6 Q HN 0.978 nan 8.270 nan 0.000 0.516 -5 G N 2.991 111.839 108.800 0.079 0.000 2.816 -5 G HA2 -0.305 3.656 3.960 0.000 0.000 0.229 -5 G HA3 -0.305 3.656 3.960 0.000 0.000 0.229 -5 G C -0.974 173.883 174.900 -0.071 0.000 1.158 -5 G CA 1.629 46.729 45.100 -0.000 0.000 0.761 -5 G HN 0.312 nan 8.290 nan 0.000 0.636 -4 P HA -0.027 nan 4.420 nan 0.000 0.215 -4 P C 0.831 177.941 177.300 -0.315 0.000 1.157 -4 P CA 1.081 63.994 63.100 -0.311 0.000 0.868 -4 P CB -0.042 31.355 31.700 -0.506 0.000 0.788 3 E N 4.087 124.041 120.200 -0.410 0.000 2.649 3 E HA 0.761 5.112 4.350 0.000 0.000 0.310 3 E C -1.701 174.612 176.600 -0.479 0.000 1.036 3 E CA -0.157 56.030 56.400 -0.355 0.000 0.772 3 E CB 1.338 30.884 29.700 -0.256 0.000 1.513 3 E HN 0.913 nan 8.360 nan 0.000 0.384 4 A N 4.722 127.229 122.820 -0.522 0.000 2.311 4 A HA 0.477 4.797 4.320 0.000 0.000 0.306 4 A C -0.736 176.603 177.584 -0.408 0.000 1.189 4 A CA -0.735 50.919 52.037 -0.638 0.000 0.791 4 A CB 0.938 19.306 19.000 -1.055 0.000 1.172 4 A HN 0.422 nan 8.150 nan 0.000 0.481 5 K N 2.941 123.224 120.400 -0.194 0.000 2.183 5 K HA 0.535 4.855 4.320 0.000 0.000 0.274 5 K C -1.139 175.542 176.600 0.135 0.000 1.009 5 K CA -0.378 55.885 56.287 -0.040 0.000 0.888 5 K CB 0.468 32.955 32.500 -0.022 0.000 1.078 5 K HN 0.511 nan 8.250 nan 0.000 0.459 6 F N 1.978 122.027 119.950 0.165 0.000 2.399 6 F HA 0.050 4.577 4.527 0.000 0.000 0.313 6 F C 1.774 177.579 175.800 0.009 0.000 1.202 6 F CA -0.053 57.993 58.000 0.077 0.000 1.192 6 F CB 0.859 39.841 39.000 -0.029 0.000 1.256 6 F HN 0.709 nan 8.300 nan 0.000 0.558 7 E N 0.367 120.685 120.200 0.197 0.000 2.072 7 E HA -0.105 4.245 4.350 0.000 0.000 0.190 7 E C -0.316 176.340 176.600 0.094 0.000 0.982 7 E CA 1.017 57.474 56.400 0.095 0.000 0.803 7 E CB 0.180 29.904 29.700 0.040 0.000 0.755 7 E HN 0.425 nan 8.360 nan 0.000 0.453 8 E N -2.075 118.187 120.200 0.103 0.000 2.321 8 E HA 0.487 4.838 4.350 0.000 0.000 0.281 8 E C -0.056 176.545 176.600 0.002 0.000 0.910 8 E CA 0.171 56.602 56.400 0.053 0.000 0.770 8 E CB 0.963 30.675 29.700 0.020 0.000 1.225 8 E HN -0.014 nan 8.360 nan 0.000 0.417 9 A N 3.280 126.111 122.820 0.017 0.000 1.859 9 A HA -0.208 4.112 4.320 0.000 0.000 0.217 9 A C 2.127 179.660 177.584 -0.085 0.000 1.198 9 A CA 2.488 54.512 52.037 -0.021 0.000 0.629 9 A CB -1.101 17.980 19.000 0.134 0.000 0.830 9 A HN 0.711 nan 8.150 nan 0.000 0.446 10 S N -0.628 115.052 115.700 -0.033 0.000 2.400 10 S HA -0.239 4.232 4.470 0.000 0.000 0.234 10 S C 1.882 176.421 174.600 -0.101 0.000 1.049 10 S CA 1.694 59.862 58.200 -0.053 0.000 1.039 10 S CB -0.675 62.506 63.200 -0.032 0.000 0.856 10 S HN 0.524 nan 8.310 nan 0.000 0.465 11 L N -0.377 120.772 121.223 -0.125 0.000 1.963 11 L HA -0.177 4.163 4.340 0.000 0.000 0.220 11 L C 2.235 179.002 176.870 -0.171 0.000 1.076 11 L CA 2.561 57.322 54.840 -0.132 0.000 0.772 11 L CB -0.649 41.333 42.059 -0.128 0.000 0.892 11 L HN 0.464 nan 8.230 nan 0.000 0.435 12 F N 0.780 120.366 119.950 -0.606 0.000 2.095 12 F HA -0.283 4.244 4.527 0.000 0.000 0.298 12 F C 2.663 178.296 175.800 -0.278 0.000 1.104 12 F CA 1.973 59.630 58.000 -0.571 0.000 1.232 12 F CB -0.492 37.862 39.000 -1.077 0.000 0.987 12 F HN 0.062 nan 8.300 nan 0.000 0.475 13 K N 0.829 121.110 120.400 -0.200 0.000 2.034 13 K HA -0.235 4.085 4.320 0.000 0.000 0.214 13 K C 2.285 178.744 176.600 -0.235 0.000 1.051 13 K CA 1.884 58.050 56.287 -0.202 0.000 0.931 13 K CB -0.444 31.998 32.500 -0.097 0.000 0.715 13 K HN 0.291 nan 8.250 nan 0.000 0.446 14 R N 0.240 120.636 120.500 -0.172 0.000 2.080 14 R HA -0.120 4.220 4.340 0.000 0.000 0.236 14 R C 2.461 178.665 176.300 -0.161 0.000 1.137 14 R CA 1.513 57.527 56.100 -0.144 0.000 0.943 14 R CB -0.532 29.713 30.300 -0.092 0.000 0.846 14 R HN 0.217 nan 8.270 nan 0.000 0.431 15 I N 1.328 121.819 120.570 -0.132 0.000 2.065 15 I HA -0.334 3.836 4.170 0.000 0.000 0.236 15 I C 2.426 178.468 176.117 -0.125 0.000 1.028 15 I CA 1.747 63.034 61.300 -0.022 0.000 1.299 15 I CB -1.184 36.845 38.000 0.048 0.000 1.015 15 I HN 0.090 nan 8.210 nan 0.000 0.396 16 I N 1.070 121.383 120.570 -0.428 0.000 2.300 16 I HA -0.294 3.876 4.170 0.000 0.000 0.252 16 I C 2.192 177.746 176.117 -0.938 0.000 1.119 16 I CA 1.485 62.245 61.300 -0.901 0.000 1.384 16 I CB -0.862 36.731 38.000 -0.679 0.000 1.062 16 I HN 0.269 nan 8.210 nan 0.000 0.426 17 D N 0.302 120.402 120.400 -0.500 0.000 2.144 17 D HA -0.080 4.560 4.640 0.000 0.000 0.200 17 D C 2.350 178.485 176.300 -0.275 0.000 0.978 17 D CA 1.455 55.248 54.000 -0.346 0.000 0.833 17 D CB -0.449 40.218 40.800 -0.222 0.000 0.961 17 D HN 0.424 nan 8.370 nan 0.000 0.470 18 G N 0.511 109.197 108.800 -0.191 0.000 2.462 18 G HA2 -0.234 3.727 3.960 0.000 0.000 0.220 18 G HA3 -0.234 3.727 3.960 0.000 0.000 0.220 18 G C 1.121 176.170 174.900 0.249 0.000 1.121 18 G CA 0.912 46.021 45.100 0.014 0.000 0.758 18 G HN 0.438 nan 8.290 nan 0.000 0.559 19 F N -1.592 118.412 119.950 0.090 0.000 2.781 19 F HA 0.492 5.019 4.527 0.000 0.000 0.322 19 F C 1.623 177.474 175.800 0.085 0.000 1.108 19 F CA -0.421 57.663 58.000 0.140 0.000 1.179 19 F CB 0.148 39.129 39.000 -0.031 0.000 1.072 19 F HN -0.008 nan 8.300 nan 0.000 0.545 20 K N 1.446 121.627 120.400 -0.365 0.000 2.063 20 K HA -0.190 4.130 4.320 0.000 0.000 0.208 20 K C 0.939 177.503 176.600 -0.060 0.000 1.048 20 K CA 2.373 58.499 56.287 -0.268 0.000 0.928 20 K CB -0.295 32.023 32.500 -0.302 0.000 0.713 20 K HN 0.301 nan 8.250 nan 0.000 0.442 21 D N 0.284 120.673 120.400 -0.018 0.000 2.234 21 D HA -0.083 4.558 4.640 0.000 0.000 0.205 21 D C 2.054 178.393 176.300 0.066 0.000 0.962 21 D CA 1.041 55.047 54.000 0.010 0.000 0.855 21 D CB -0.052 40.740 40.800 -0.014 0.000 0.951 21 D HN 0.403 nan 8.370 nan 0.000 0.500 22 C N 0.814 120.200 119.300 0.144 0.000 2.631 22 C HA 0.095 4.555 4.460 0.000 0.000 0.283 22 C C 1.664 176.756 174.990 0.171 0.000 1.295 22 C CA -0.389 58.744 59.018 0.191 0.000 1.697 22 C CB -1.128 26.799 27.740 0.312 0.000 2.128 22 C HN 0.097 nan 8.230 nan 0.000 0.503 23 V N 0.141 120.173 119.914 0.196 0.000 3.336 23 V HA 0.510 4.630 4.120 0.000 0.000 0.304 23 V C 0.517 176.683 176.094 0.121 0.000 1.073 23 V CA 0.132 62.529 62.300 0.163 0.000 1.074 23 V CB 1.027 32.965 31.823 0.193 0.000 1.161 23 V HN 0.435 nan 8.190 nan 0.000 0.460 24 Q N 0.445 120.306 119.800 0.101 0.000 2.534 24 Q HA 0.460 4.801 4.340 0.000 0.000 0.207 24 Q C -0.195 175.857 176.000 0.086 0.000 0.735 24 Q CA 0.557 56.408 55.803 0.080 0.000 0.904 24 Q CB 0.315 29.091 28.738 0.064 0.000 1.294 24 Q HN 0.800 nan 8.270 nan 0.000 0.553 25 L N 2.484 123.752 121.223 0.075 0.000 2.319 25 L HA 0.664 5.004 4.340 0.000 0.000 0.281 25 L C -0.807 176.084 176.870 0.034 0.000 1.005 25 L CA -1.184 53.697 54.840 0.068 0.000 0.828 25 L CB 1.806 43.899 42.059 0.057 0.000 1.227 25 L HN 0.073 nan 8.230 nan 0.000 0.415 26 V N 0.031 119.949 119.914 0.007 0.000 2.962 26 V HA 0.592 4.712 4.120 0.000 0.000 0.313 26 V C -0.735 175.246 176.094 -0.189 0.000 1.099 26 V CA -0.713 61.504 62.300 -0.140 0.000 0.971 26 V CB 2.313 33.960 31.823 -0.293 0.000 1.028 26 V HN 0.663 nan 8.190 nan 0.000 0.430 27 N N 2.733 121.305 118.700 -0.212 0.000 2.426 27 N HA 0.463 5.203 4.740 0.000 0.000 0.257 27 N C -1.335 174.060 175.510 -0.191 0.000 1.002 27 N CA -0.032 52.949 53.050 -0.115 0.000 0.942 27 N CB 1.236 39.684 38.487 -0.064 0.000 1.112 27 N HN 0.721 nan 8.380 nan 0.000 0.499 28 F N 1.800 121.792 119.950 0.069 0.000 2.406 28 F HA 0.182 4.709 4.527 0.000 0.000 0.358 28 F C 1.080 176.912 175.800 0.054 0.000 1.161 28 F CA -0.535 57.514 58.000 0.083 0.000 1.185 28 F CB 0.379 39.468 39.000 0.147 0.000 1.421 28 F HN 0.128 nan 8.300 nan 0.000 0.576 29 Q N 2.806 122.691 119.800 0.143 0.000 2.286 29 Q HA 0.218 4.558 4.340 0.000 0.000 0.265 29 Q C -0.608 175.462 176.000 0.116 0.000 1.080 29 Q CA -0.218 55.638 55.803 0.090 0.000 0.906 29 Q CB 0.689 29.440 28.738 0.020 0.000 1.227 29 Q HN 0.522 nan 8.270 nan 0.000 0.409 30 C N 4.108 123.473 119.300 0.108 0.000 2.330 30 C HA 0.481 4.941 4.460 0.000 0.000 0.344 30 C C 0.484 175.525 174.990 0.085 0.000 1.273 30 C CA -0.703 58.381 59.018 0.110 0.000 1.879 30 C CB 0.154 27.940 27.740 0.077 0.000 2.376 30 C HN 0.761 nan 8.230 nan 0.000 0.534 31 K N 1.690 122.155 120.400 0.108 0.000 2.261 31 K HA 0.332 4.652 4.320 0.000 0.000 0.242 31 K C 0.311 176.987 176.600 0.128 0.000 1.083 31 K CA -0.632 55.704 56.287 0.081 0.000 0.880 31 K CB 1.068 33.600 32.500 0.052 0.000 1.353 31 K HN 0.399 nan 8.250 nan 0.000 0.486 32 E N 1.229 121.476 120.200 0.078 0.000 2.268 32 E HA -0.165 4.185 4.350 0.000 0.000 0.195 32 E C 1.024 177.698 176.600 0.123 0.000 0.995 32 E CA 1.348 57.808 56.400 0.100 0.000 0.836 32 E CB -0.031 29.677 29.700 0.014 0.000 0.763 32 E HN 0.500 nan 8.360 nan 0.000 0.491 33 D N -1.111 119.315 120.400 0.044 0.000 2.271 33 D HA 0.085 4.725 4.640 0.000 0.000 0.206 33 D C 1.195 177.395 176.300 -0.167 0.000 0.967 33 D CA 1.020 54.997 54.000 -0.038 0.000 0.867 33 D CB 0.484 41.271 40.800 -0.022 0.000 0.960 33 D HN 0.170 nan 8.370 nan 0.000 0.509 34 G N 0.255 108.963 108.800 -0.153 0.000 2.513 34 G HA2 0.269 4.229 3.960 0.000 0.000 0.182 34 G HA3 0.269 4.229 3.960 0.000 0.000 0.182 34 G C -1.787 173.108 174.900 -0.008 0.000 1.190 34 G CA -0.573 44.368 45.100 -0.266 0.000 0.987 34 G HN 0.043 nan 8.290 nan 0.000 0.479 35 I N 0.658 121.262 120.570 0.056 0.000 2.474 35 I HA 0.668 4.838 4.170 0.000 0.000 0.294 35 I C -0.924 175.256 176.117 0.106 0.000 1.005 35 I CA -0.890 60.501 61.300 0.151 0.000 1.113 35 I CB 1.234 39.398 38.000 0.272 0.000 1.289 35 I HN 0.352 nan 8.210 nan 0.000 0.436 36 I N 4.895 125.531 120.570 0.110 0.000 2.468 36 I HA 0.602 4.772 4.170 0.000 0.000 0.284 36 I C -0.059 176.071 176.117 0.022 0.000 1.038 36 I CA -0.150 61.174 61.300 0.040 0.000 1.083 36 I CB 1.763 39.772 38.000 0.014 0.000 1.223 36 I HN 0.687 nan 8.210 nan 0.000 0.443 37 A N 6.287 129.079 122.820 -0.047 0.000 2.365 37 A HA 0.960 5.281 4.320 0.000 0.000 0.318 37 A C -0.833 176.614 177.584 -0.229 0.000 1.091 37 A CA -0.472 51.433 52.037 -0.219 0.000 0.763 37 A CB 1.585 20.308 19.000 -0.462 0.000 1.248 37 A HN 0.607 nan 8.150 nan 0.000 0.442 38 Q N -0.612 119.054 119.800 -0.223 0.000 2.511 38 Q HA 0.771 5.112 4.340 0.000 0.000 0.289 38 Q C -1.144 174.775 176.000 -0.135 0.000 1.021 38 Q CA -0.886 54.830 55.803 -0.144 0.000 0.785 38 Q CB 2.715 31.418 28.738 -0.058 0.000 1.472 38 Q HN 1.517 nan 8.270 nan 0.000 0.411 39 A N 0.474 123.254 122.820 -0.066 0.000 2.586 39 A HA 0.583 4.903 4.320 0.000 0.000 0.296 39 A C -1.780 175.829 177.584 0.041 0.000 1.040 39 A CA -0.474 51.550 52.037 -0.021 0.000 0.701 39 A CB 1.246 20.226 19.000 -0.033 0.000 1.277 39 A HN 0.286 nan 8.150 nan 0.000 0.413 40 V N 3.431 123.380 119.914 0.059 0.000 2.487 40 V HA 0.429 4.550 4.120 0.000 0.000 0.298 40 V C -0.150 176.003 176.094 0.098 0.000 1.028 40 V CA -0.613 61.740 62.300 0.088 0.000 0.860 40 V CB 1.725 33.593 31.823 0.076 0.000 0.991 40 V HN 1.069 nan 8.190 nan 0.000 0.427 41 D N 2.560 123.038 120.400 0.129 0.000 2.370 41 D HA -0.117 4.524 4.640 0.000 0.000 0.235 41 D C 0.778 177.150 176.300 0.120 0.000 1.228 41 D CA -0.089 53.998 54.000 0.144 0.000 0.884 41 D CB 0.959 41.883 40.800 0.208 0.000 1.201 41 D HN 0.535 nan 8.370 nan 0.000 0.456 42 D N 0.199 120.668 120.400 0.115 0.000 2.144 42 D HA -0.161 4.479 4.640 0.000 0.000 0.199 42 D C 1.745 178.106 176.300 0.102 0.000 0.984 42 D CA 1.158 55.215 54.000 0.094 0.000 0.834 42 D CB -0.123 40.726 40.800 0.082 0.000 0.955 42 D HN 0.381 nan 8.370 nan 0.000 0.465 43 S N -0.101 115.682 115.700 0.138 0.000 2.419 43 S HA -0.120 4.351 4.470 0.000 0.000 0.233 43 S C 1.066 175.732 174.600 0.109 0.000 1.016 43 S CA 0.546 58.835 58.200 0.148 0.000 0.974 43 S CB -0.051 63.303 63.200 0.256 0.000 0.786 43 S HN 0.263 nan 8.310 nan 0.000 0.492 44 R N 0.262 120.822 120.500 0.099 0.000 3.305 44 R HA -0.130 4.210 4.340 0.000 0.000 0.268 44 R C 0.030 176.361 176.300 0.052 0.000 1.087 44 R CA 0.876 57.020 56.100 0.074 0.000 0.725 44 R CB -2.120 28.219 30.300 0.065 0.000 1.233 44 R HN 0.499 nan 8.270 nan 0.000 0.416 45 V N -2.568 117.357 119.914 0.019 0.000 3.432 45 V HA 0.472 4.592 4.120 0.000 0.000 0.290 45 V C 0.457 176.510 176.094 -0.068 0.000 1.591 45 V CA 0.074 62.343 62.300 -0.052 0.000 1.069 45 V CB 0.772 32.493 31.823 -0.171 0.000 0.892 45 V HN 0.117 nan 8.190 nan 0.000 0.436 46 L N 1.366 122.595 121.223 0.010 0.000 2.370 46 L HA 0.776 5.116 4.340 0.000 0.000 0.266 46 L C -1.635 175.346 176.870 0.185 0.000 1.002 46 L CA -1.077 53.829 54.840 0.111 0.000 0.818 46 L CB 2.481 44.631 42.059 0.152 0.000 1.325 46 L HN 0.325 nan 8.230 nan 0.000 0.418 47 L N 4.523 125.907 121.223 0.268 0.000 2.476 47 L HA 0.566 4.906 4.340 0.000 0.000 0.269 47 L C -1.389 175.645 176.870 0.274 0.000 0.965 47 L CA -0.535 54.459 54.840 0.258 0.000 0.845 47 L CB 2.016 44.237 42.059 0.270 0.000 1.259 47 L HN 0.362 nan 8.230 nan 0.000 0.403 48 V N 2.913 122.888 119.914 0.102 0.000 2.617 48 V HA 0.590 4.710 4.120 0.000 0.000 0.298 48 V C 0.050 176.101 176.094 -0.073 0.000 1.048 48 V CA -0.401 61.824 62.300 -0.125 0.000 0.964 48 V CB 1.635 33.294 31.823 -0.273 0.000 1.004 48 V HN 0.762 nan 8.190 nan 0.000 0.466 49 S N 3.691 119.331 115.700 -0.101 0.000 2.776 49 S HA 0.617 5.087 4.470 0.000 0.000 0.284 49 S C -1.151 173.415 174.600 -0.057 0.000 1.160 49 S CA -0.410 57.804 58.200 0.022 0.000 1.051 49 S CB 0.944 64.358 63.200 0.358 0.000 1.037 49 S HN 0.601 nan 8.310 nan 0.000 0.485 50 L N 3.513 124.623 121.223 -0.189 0.000 2.365 50 L HA 0.823 5.163 4.340 0.000 0.000 0.267 50 L C -0.414 176.344 176.870 -0.187 0.000 1.033 50 L CA -0.036 54.683 54.840 -0.202 0.000 0.802 50 L CB 1.523 43.417 42.059 -0.275 0.000 1.267 50 L HN 0.809 nan 8.230 nan 0.000 0.457 51 E N 2.182 122.227 120.200 -0.257 0.000 2.782 51 E HA 0.261 4.612 4.350 0.000 0.000 0.372 51 E C -1.897 174.551 176.600 -0.253 0.000 0.944 51 E CA -0.341 55.875 56.400 -0.306 0.000 0.749 51 E CB 0.546 29.877 29.700 -0.615 0.000 1.453 51 E HN 0.471 nan 8.360 nan 0.000 0.402 52 I N 3.271 123.807 120.570 -0.056 0.000 2.297 52 I HA 0.355 4.525 4.170 0.000 0.000 0.291 52 I C 1.024 177.113 176.117 -0.045 0.000 1.033 52 I CA -0.031 61.260 61.300 -0.015 0.000 1.253 52 I CB 1.384 39.466 38.000 0.137 0.000 1.396 52 I HN 0.467 nan 8.210 nan 0.000 0.476 53 G N 3.895 112.636 108.800 -0.097 0.000 2.527 53 G HA2 0.249 4.209 3.960 0.000 0.000 0.248 53 G HA3 0.249 4.209 3.960 0.000 0.000 0.248 53 G C 1.002 175.845 174.900 -0.095 0.000 1.231 53 G CA -0.536 44.507 45.100 -0.095 0.000 0.838 53 G HN 0.507 nan 8.290 nan 0.000 0.570 54 V N 0.528 120.357 119.914 -0.141 0.000 2.944 54 V HA -0.093 4.027 4.120 0.000 0.000 0.265 54 V C 2.092 178.178 176.094 -0.013 0.000 1.125 54 V CA 2.057 64.258 62.300 -0.164 0.000 1.145 54 V CB -0.322 31.375 31.823 -0.210 0.000 0.725 54 V HN 0.694 nan 8.190 nan 0.000 0.510 55 E N 0.176 120.348 120.200 -0.046 0.000 2.427 55 E HA 0.073 4.423 4.350 0.000 0.000 0.196 55 E C 2.049 178.599 176.600 -0.083 0.000 1.028 55 E CA 0.991 57.368 56.400 -0.037 0.000 0.864 55 E CB -0.178 29.504 29.700 -0.030 0.000 0.813 55 E HN 0.706 nan 8.360 nan 0.000 0.514 56 A N 0.134 122.828 122.820 -0.210 0.000 2.208 56 A HA 0.075 4.395 4.320 0.000 0.000 0.209 56 A C 0.377 177.642 177.584 -0.531 0.000 1.161 56 A CA 0.122 51.936 52.037 -0.372 0.000 0.782 56 A CB -0.161 18.535 19.000 -0.506 0.000 0.816 56 A HN -0.003 nan 8.150 nan 0.000 0.477 57 F N -1.091 118.806 119.950 -0.088 0.000 2.450 57 F HA 0.376 4.903 4.527 0.000 0.000 0.332 57 F C 1.329 177.102 175.800 -0.045 0.000 1.093 57 F CA -0.701 57.235 58.000 -0.106 0.000 1.003 57 F CB 1.434 40.343 39.000 -0.152 0.000 1.151 57 F HN 0.134 nan 8.300 nan 0.000 0.474 58 Q N 0.899 120.792 119.800 0.157 0.000 2.119 58 Q HA -0.065 4.275 4.340 0.000 0.000 0.201 58 Q C -0.206 175.842 176.000 0.081 0.000 0.972 58 Q CA 1.504 57.360 55.803 0.089 0.000 0.847 58 Q CB 0.334 29.115 28.738 0.071 0.000 0.903 58 Q HN 0.740 nan 8.270 nan 0.000 0.433 59 E N -1.087 119.170 120.200 0.095 0.000 2.343 59 E HA 0.217 4.568 4.350 0.000 0.000 0.286 59 E C -2.236 174.377 176.600 0.021 0.000 0.915 59 E CA -0.493 55.933 56.400 0.044 0.000 0.784 59 E CB 1.429 31.122 29.700 -0.011 0.000 1.251 59 E HN 0.158 nan 8.360 nan 0.000 0.407 60 Y N 3.385 123.590 120.300 -0.158 0.000 2.457 60 Y HA 0.440 4.990 4.550 0.000 0.000 0.343 60 Y C -0.475 175.288 175.900 -0.228 0.000 0.994 60 Y CA -0.541 57.369 58.100 -0.317 0.000 1.031 60 Y CB 1.234 39.461 38.460 -0.389 0.000 1.246 60 Y HN 0.594 nan 8.280 nan 0.000 0.449 61 R N 3.821 123.919 120.500 -0.671 0.000 2.548 61 R HA 0.280 4.620 4.340 0.000 0.000 0.449 61 R C -1.209 174.792 176.300 -0.498 0.000 0.928 61 R CA -0.345 55.501 56.100 -0.423 0.000 1.107 61 R CB -0.528 29.623 30.300 -0.250 0.000 1.557 61 R HN 0.578 nan 8.270 nan 0.000 0.584 62 C N 3.237 122.028 119.300 -0.849 0.000 2.517 62 C HA 0.010 4.470 4.460 0.000 0.000 0.403 62 C C 0.849 175.692 174.990 -0.245 0.000 1.467 62 C CA 0.629 59.351 59.018 -0.493 0.000 1.542 62 C CB -0.449 27.024 27.740 -0.446 0.000 2.482 62 C HN 0.812 nan 8.230 nan 0.000 0.610 63 D N 2.677 122.964 120.400 -0.188 0.000 2.440 63 D HA 0.252 4.892 4.640 0.000 0.000 0.216 63 D C 0.079 176.157 176.300 -0.370 0.000 1.150 63 D CA 0.169 54.035 54.000 -0.224 0.000 0.832 63 D CB -0.083 40.600 40.800 -0.194 0.000 0.992 63 D HN 0.691 nan 8.370 nan 0.000 0.502 64 H N -0.460 118.576 119.070 -0.057 0.000 3.140 64 H HA 0.249 4.805 4.556 0.000 0.000 0.336 64 H C -2.816 172.495 175.328 -0.029 0.000 1.142 64 H CA -1.360 54.667 56.048 -0.035 0.000 1.308 64 H CB 1.553 31.294 29.762 -0.035 0.000 1.970 64 H HN -0.127 nan 8.280 nan 0.000 0.521 65 P HA 0.016 nan 4.420 nan 0.000 0.261 65 P C -0.697 176.634 177.300 0.051 0.000 1.203 65 P CA 0.270 63.413 63.100 0.071 0.000 0.767 65 P CB 0.509 32.246 31.700 0.062 0.000 0.785 66 V N 4.155 124.092 119.914 0.038 0.000 2.638 66 V HA 0.445 4.565 4.120 0.000 0.000 0.306 66 V C -0.646 175.471 176.094 0.039 0.000 1.052 66 V CA -0.255 62.062 62.300 0.028 0.000 0.885 66 V CB 2.396 34.229 31.823 0.017 0.000 0.999 66 V HN 0.369 nan 8.190 nan 0.000 0.424 67 T N 8.438 123.011 114.554 0.032 0.000 2.749 67 T HA 0.574 4.924 4.350 0.000 0.000 0.287 67 T C -0.358 174.384 174.700 0.071 0.000 0.970 67 T CA -0.111 62.016 62.100 0.045 0.000 0.980 67 T CB 0.661 69.534 68.868 0.008 0.000 0.924 67 T HN 0.562 nan 8.240 nan 0.000 0.456 68 L N 3.633 124.934 121.223 0.130 0.000 2.337 68 L HA 0.515 4.855 4.340 0.000 0.000 0.269 68 L C 1.061 178.062 176.870 0.218 0.000 1.018 68 L CA -0.839 54.097 54.840 0.160 0.000 0.876 68 L CB 1.000 43.164 42.059 0.174 0.000 1.236 68 L HN 0.731 nan 8.230 nan 0.000 0.436 72 L N 1.863 123.158 121.223 0.119 0.000 2.191 72 L HA -0.090 4.250 4.340 0.000 0.000 0.212 72 L C 2.097 178.976 176.870 0.015 0.000 1.103 72 L CA 1.397 56.283 54.840 0.076 0.000 0.769 72 L CB -0.375 41.710 42.059 0.045 0.000 0.908 72 L HN 0.468 nan 8.230 nan 0.000 0.438 73 T N -1.068 113.499 114.554 0.022 0.000 2.746 73 T HA -0.154 4.196 4.350 0.000 0.000 0.267 73 T C 2.139 176.844 174.700 0.007 0.000 1.039 73 T CA 1.723 63.825 62.100 0.003 0.000 1.142 73 T CB -0.100 68.775 68.868 0.012 0.000 0.866 73 T HN 0.310 nan 8.240 nan 0.000 0.444 74 S N 1.358 117.078 115.700 0.033 0.000 2.371 74 S HA 0.026 4.496 4.470 0.000 0.000 0.224 74 S C 1.946 176.570 174.600 0.040 0.000 1.029 74 S CA 0.486 58.711 58.200 0.042 0.000 0.978 74 S CB -0.511 62.728 63.200 0.066 0.000 0.833 74 S HN 0.226 nan 8.310 nan 0.000 0.466 75 L N 2.137 123.394 121.223 0.055 0.000 2.042 75 L HA -0.103 4.237 4.340 0.000 0.000 0.210 75 L C 2.201 179.067 176.870 -0.007 0.000 1.076 75 L CA 1.621 56.495 54.840 0.056 0.000 0.749 75 L CB -0.914 41.193 42.059 0.080 0.000 0.893 75 L HN 0.159 nan 8.230 nan 0.000 0.432 76 S N -0.463 115.208 115.700 -0.047 0.000 2.359 76 S HA -0.224 4.247 4.470 0.000 0.000 0.224 76 S C 1.856 176.409 174.600 -0.079 0.000 1.035 76 S CA 1.638 59.785 58.200 -0.088 0.000 1.018 76 S CB -0.305 62.838 63.200 -0.094 0.000 0.876 76 S HN 0.480 nan 8.310 nan 0.000 0.448 77 K N 0.813 121.177 120.400 -0.060 0.000 2.009 77 K HA -0.068 4.252 4.320 0.000 0.000 0.210 77 K C 2.026 178.542 176.600 -0.139 0.000 1.049 77 K CA 1.260 57.500 56.287 -0.079 0.000 0.929 77 K CB -0.418 32.057 32.500 -0.042 0.000 0.714 77 K HN 0.242 nan 8.250 nan 0.000 0.440 78 I N 1.226 121.728 120.570 -0.114 0.000 2.118 78 I HA -0.257 3.914 4.170 0.000 0.000 0.241 78 I C 2.213 178.217 176.117 -0.188 0.000 1.070 78 I CA 1.310 62.480 61.300 -0.216 0.000 1.327 78 I CB -1.027 36.972 38.000 -0.002 0.000 1.034 78 I HN 0.136 nan 8.210 nan 0.000 0.405 79 L N 0.487 121.696 121.223 -0.023 0.000 2.349 79 L HA -0.143 4.197 4.340 0.000 0.000 0.220 79 L C 2.393 179.222 176.870 -0.068 0.000 1.130 79 L CA 1.458 56.325 54.840 0.045 0.000 0.791 79 L CB -1.072 40.991 42.059 0.006 0.000 0.918 79 L HN 0.244 nan 8.230 nan 0.000 0.444 80 R N -2.599 117.809 120.500 -0.154 0.000 2.297 80 R HA 0.030 4.371 4.340 0.000 0.000 0.197 80 R C 1.925 178.083 176.300 -0.237 0.000 0.943 80 R CA 0.408 56.411 56.100 -0.162 0.000 1.038 80 R CB -0.268 29.952 30.300 -0.134 0.000 0.957 80 R HN 0.313 nan 8.270 nan 0.000 0.484 81 C N 0.068 119.121 119.300 -0.411 0.000 2.594 81 C HA 0.191 4.651 4.460 0.000 0.000 0.265 81 C C 1.438 176.043 174.990 -0.643 0.000 1.351 81 C CA -0.685 58.011 59.018 -0.537 0.000 1.744 81 C CB -0.848 26.381 27.740 -0.853 0.000 1.890 81 C HN 0.420 nan 8.230 nan 0.000 0.551 82 G N 1.760 110.196 108.800 -0.607 0.000 2.380 82 G HA2 0.330 4.290 3.960 0.000 0.000 0.262 82 G HA3 0.330 4.290 3.960 0.000 0.000 0.262 82 G C -0.021 174.816 174.900 -0.105 0.000 1.243 82 G CA -0.075 44.814 45.100 -0.353 0.000 0.865 82 G HN 0.337 nan 8.290 nan 0.000 0.513 83 N N 0.724 119.404 118.700 -0.034 0.000 2.385 83 N HA 0.103 4.843 4.740 0.000 0.000 0.291 83 N C 1.267 176.794 175.510 0.028 0.000 1.298 83 N CA -0.633 52.413 53.050 -0.008 0.000 0.955 83 N CB 0.494 38.983 38.487 0.003 0.000 1.096 83 N HN 0.473 nan 8.380 nan 0.000 0.543 84 N N 0.048 118.761 118.700 0.021 0.000 2.349 84 N HA -0.021 4.719 4.740 0.000 0.000 0.180 84 N C 0.293 175.825 175.510 0.037 0.000 1.024 84 N CA 1.050 54.114 53.050 0.024 0.000 0.869 84 N CB -0.242 38.252 38.487 0.011 0.000 1.022 84 N HN 0.385 nan 8.380 nan 0.000 0.433 85 T N 1.752 116.328 114.554 0.037 0.000 3.268 85 T HA 0.198 4.548 4.350 0.000 0.000 0.244 85 T C -0.506 174.230 174.700 0.059 0.000 0.915 85 T CA -0.040 62.084 62.100 0.041 0.000 0.935 85 T CB -0.038 68.849 68.868 0.030 0.000 1.110 85 T HN 0.013 nan 8.240 nan 0.000 0.573 86 D N 2.335 122.787 120.400 0.088 0.000 2.505 86 D HA 0.279 4.919 4.640 0.000 0.000 0.249 86 D C 0.154 176.533 176.300 0.133 0.000 1.082 86 D CA -0.233 53.847 54.000 0.134 0.000 0.839 86 D CB 2.197 43.128 40.800 0.219 0.000 1.317 86 D HN 0.287 nan 8.370 nan 0.000 0.497 87 T N -0.485 114.124 114.554 0.091 0.000 2.909 87 T HA 0.512 4.862 4.350 0.000 0.000 0.289 87 T C -0.104 174.580 174.700 -0.027 0.000 1.005 87 T CA -0.786 61.344 62.100 0.050 0.000 1.084 87 T CB 1.313 70.197 68.868 0.027 0.000 0.975 87 T HN 0.131 nan 8.240 nan 0.000 0.509 88 L N 2.442 123.641 121.223 -0.039 0.000 2.319 88 L HA 0.577 4.918 4.340 0.000 0.000 0.281 88 L C -0.513 176.315 176.870 -0.070 0.000 1.005 88 L CA -0.123 54.584 54.840 -0.222 0.000 0.828 88 L CB 1.581 43.530 42.059 -0.183 0.000 1.227 88 L HN 0.927 nan 8.230 nan 0.000 0.415 89 T N 5.976 120.407 114.554 -0.205 0.000 2.779 89 T HA 0.536 4.887 4.350 0.000 0.000 0.280 89 T C -0.640 173.942 174.700 -0.196 0.000 0.987 89 T CA -0.375 61.623 62.100 -0.170 0.000 0.966 89 T CB 1.136 69.906 68.868 -0.164 0.000 0.933 89 T HN 0.254 nan 8.240 nan 0.000 0.442 90 L N 4.546 125.637 121.223 -0.221 0.000 2.265 90 L HA 0.570 4.910 4.340 0.000 0.000 0.288 90 L C -0.291 176.451 176.870 -0.213 0.000 1.058 90 L CA -0.170 54.542 54.840 -0.214 0.000 0.809 90 L CB 0.414 42.309 42.059 -0.273 0.000 1.179 90 L HN 0.592 nan 8.230 nan 0.000 0.429 91 I N 2.678 123.159 120.570 -0.148 0.000 2.647 91 I HA 0.828 4.999 4.170 0.000 0.000 0.295 91 I C -0.402 175.662 176.117 -0.090 0.000 1.078 91 I CA -0.810 60.409 61.300 -0.135 0.000 1.048 91 I CB 2.150 40.083 38.000 -0.112 0.000 1.239 91 I HN 0.622 nan 8.210 nan 0.000 0.421 92 A N 4.086 126.851 122.820 -0.091 0.000 2.520 92 A HA 0.613 4.934 4.320 0.000 0.000 0.298 92 A C -1.329 176.225 177.584 -0.050 0.000 1.051 92 A CA -0.729 51.275 52.037 -0.055 0.000 0.690 92 A CB 1.515 20.484 19.000 -0.052 0.000 1.281 92 A HN 0.783 nan 8.150 nan 0.000 0.402 93 D N 0.897 121.281 120.400 -0.027 0.000 2.294 93 D HA 0.100 4.740 4.640 0.000 0.000 0.250 93 D C 0.530 176.817 176.300 -0.021 0.000 1.058 93 D CA -0.220 53.767 54.000 -0.023 0.000 0.950 93 D CB 0.620 41.414 40.800 -0.009 0.000 1.158 93 D HN 0.534 nan 8.370 nan 0.000 0.453 94 N N -0.519 118.168 118.700 -0.021 0.000 2.493 94 N HA -0.197 4.543 4.740 0.000 0.000 0.191 94 N C 0.241 175.737 175.510 -0.024 0.000 1.041 94 N CA 1.319 54.355 53.050 -0.023 0.000 0.904 94 N CB -0.486 37.987 38.487 -0.023 0.000 0.948 94 N HN 0.558 nan 8.380 nan 0.000 0.446 95 T N -3.508 111.036 114.554 -0.015 0.000 3.428 95 T HA 0.314 4.664 4.350 0.000 0.000 0.301 95 T C -3.065 171.634 174.700 -0.002 0.000 1.323 95 T CA -1.677 60.417 62.100 -0.011 0.000 1.647 95 T CB 1.406 70.268 68.868 -0.010 0.000 0.871 95 T HN -0.011 nan 8.240 nan 0.000 0.627 96 P HA 0.296 nan 4.420 nan 0.000 0.276 96 P C -0.334 176.976 177.300 0.018 0.000 1.230 96 P CA 0.058 63.163 63.100 0.009 0.000 0.776 96 P CB 1.142 32.848 31.700 0.009 0.000 0.888 97 D N 0.914 121.328 120.400 0.023 0.000 2.520 97 D HA 0.055 4.696 4.640 0.000 0.000 0.223 97 D C 0.004 176.327 176.300 0.039 0.000 1.186 97 D CA -0.118 53.900 54.000 0.029 0.000 0.821 97 D CB 0.435 41.249 40.800 0.025 0.000 1.072 97 D HN 0.425 nan 8.370 nan 0.000 0.518 98 S N -0.528 115.197 115.700 0.041 0.000 2.655 98 S HA 0.535 5.005 4.470 0.000 0.000 0.266 98 S C -1.562 173.067 174.600 0.048 0.000 1.149 98 S CA -0.976 57.256 58.200 0.053 0.000 0.818 98 S CB 2.054 65.287 63.200 0.055 0.000 1.130 98 S HN 0.098 nan 8.310 nan 0.000 0.476 99 I N 0.994 121.599 120.570 0.059 0.000 2.647 99 I HA 0.599 4.769 4.170 0.000 0.000 0.295 99 I C -1.898 174.251 176.117 0.054 0.000 1.078 99 I CA -1.188 60.138 61.300 0.044 0.000 1.048 99 I CB 1.697 39.725 38.000 0.047 0.000 1.239 99 I HN 0.780 nan 8.210 nan 0.000 0.421 100 I N 7.282 127.868 120.570 0.027 0.000 2.392 100 I HA 0.352 4.522 4.170 0.000 0.000 0.295 100 I C -0.632 175.497 176.117 0.020 0.000 0.985 100 I CA -0.357 60.969 61.300 0.043 0.000 1.221 100 I CB 1.380 39.393 38.000 0.021 0.000 1.366 100 I HN 0.282 nan 8.210 nan 0.000 0.467 101 L N 7.112 128.384 121.223 0.081 0.000 2.353 101 L HA 0.452 4.792 4.340 0.000 0.000 0.270 101 L C -0.813 176.068 176.870 0.017 0.000 1.003 101 L CA -0.235 54.613 54.840 0.014 0.000 0.862 101 L CB 1.216 43.352 42.059 0.129 0.000 1.221 101 L HN 0.343 nan 8.230 nan 0.000 0.430 102 L N 3.523 124.655 121.223 -0.153 0.000 2.289 102 L HA 0.603 4.943 4.340 0.000 0.000 0.285 102 L C -1.109 175.594 176.870 -0.279 0.000 1.049 102 L CA 0.217 54.982 54.840 -0.125 0.000 0.804 102 L CB 0.623 42.594 42.059 -0.147 0.000 1.195 102 L HN 0.218 nan 8.230 nan 0.000 0.428 103 F N 3.600 123.537 119.950 -0.022 0.000 2.402 103 F HA 0.480 5.007 4.527 0.000 0.000 0.355 103 F C 0.222 175.985 175.800 -0.062 0.000 1.123 103 F CA -0.629 57.368 58.000 -0.005 0.000 1.021 103 F CB 1.371 40.402 39.000 0.052 0.000 1.160 103 F HN 0.448 nan 8.300 nan 0.000 0.451 104 E N 2.308 122.548 120.200 0.067 0.000 2.202 104 E HA 0.304 4.654 4.350 0.000 0.000 0.272 104 E C -1.466 175.167 176.600 0.054 0.000 0.951 104 E CA -0.446 55.965 56.400 0.019 0.000 0.813 104 E CB 1.301 30.987 29.700 -0.024 0.000 1.151 104 E HN 0.532 nan 8.360 nan 0.000 0.398 105 D N 1.370 121.793 120.400 0.038 0.000 2.450 105 D HA 0.274 4.914 4.640 0.000 0.000 0.238 105 D C 0.349 176.667 176.300 0.029 0.000 1.020 105 D CA -0.418 53.608 54.000 0.043 0.000 1.010 105 D CB 1.922 42.748 40.800 0.043 0.000 1.342 105 D HN 0.490 nan 8.370 nan 0.000 0.530 106 T N 0.698 115.269 114.554 0.028 0.000 2.555 106 T HA -0.132 4.218 4.350 0.000 0.000 0.264 106 T C 0.578 175.290 174.700 0.021 0.000 1.083 106 T CA 1.119 63.233 62.100 0.022 0.000 1.179 106 T CB -0.133 68.748 68.868 0.021 0.000 0.863 106 T HN 0.243 nan 8.240 nan 0.000 0.412 107 K N 2.454 122.867 120.400 0.022 0.000 2.237 107 K HA 0.132 4.452 4.320 0.000 0.000 0.283 107 K C 0.901 177.515 176.600 0.025 0.000 1.080 107 K CA -0.044 56.256 56.287 0.022 0.000 0.965 107 K CB 0.396 32.910 32.500 0.022 0.000 1.098 107 K HN 0.310 nan 8.250 nan 0.000 0.434 108 K N 1.333 121.747 120.400 0.023 0.000 2.448 108 K HA -0.210 4.111 4.320 0.000 0.000 0.200 108 K C 0.527 177.148 176.600 0.035 0.000 1.045 108 K CA 1.106 57.408 56.287 0.024 0.000 0.933 108 K CB -0.029 32.486 32.500 0.024 0.000 0.755 108 K HN 0.509 nan 8.250 nan 0.000 0.481 109 D N 0.817 121.239 120.400 0.036 0.000 2.354 109 D HA -0.118 4.522 4.640 0.000 0.000 0.216 109 D C 0.199 176.531 176.300 0.054 0.000 0.970 109 D CA 1.037 55.064 54.000 0.045 0.000 0.905 109 D CB 0.059 40.881 40.800 0.037 0.000 0.903 109 D HN 0.271 nan 8.370 nan 0.000 0.508 110 R N 0.795 121.323 120.500 0.046 0.000 2.422 110 R HA 0.385 4.725 4.340 0.000 0.000 0.307 110 R C -0.635 175.680 176.300 0.024 0.000 1.004 110 R CA -0.507 55.623 56.100 0.049 0.000 0.882 110 R CB 1.778 32.104 30.300 0.044 0.000 1.164 110 R HN -0.121 nan 8.270 nan 0.000 0.489 111 I N 1.818 122.390 120.570 0.004 0.000 2.509 111 I HA 0.592 4.763 4.170 0.000 0.000 0.293 111 I C -0.097 175.870 176.117 -0.249 0.000 1.020 111 I CA -1.037 60.150 61.300 -0.188 0.000 1.088 111 I CB 1.776 39.538 38.000 -0.396 0.000 1.267 111 I HN 0.606 nan 8.210 nan 0.000 0.430 112 A N 5.104 127.792 122.820 -0.219 0.000 2.353 112 A HA 0.630 4.950 4.320 0.000 0.000 0.299 112 A C -0.620 176.923 177.584 -0.069 0.000 1.089 112 A CA -0.571 51.423 52.037 -0.072 0.000 0.736 112 A CB 1.433 20.523 19.000 0.151 0.000 1.195 112 A HN 0.766 nan 8.150 nan 0.000 0.447 113 E N 2.415 122.524 120.200 -0.151 0.000 2.155 113 E HA 0.563 4.913 4.350 0.000 0.000 0.264 113 E C -1.829 174.693 176.600 -0.130 0.000 0.886 113 E CA -0.361 56.028 56.400 -0.018 0.000 0.752 113 E CB 0.923 30.691 29.700 0.113 0.000 1.133 113 E HN 0.609 nan 8.360 nan 0.000 0.414 114 Y N 1.736 122.155 120.300 0.199 0.000 2.377 114 Y HA 0.364 4.914 4.550 0.000 0.000 0.339 114 Y C 0.300 176.278 175.900 0.131 0.000 1.011 114 Y CA -0.602 57.600 58.100 0.171 0.000 1.093 114 Y CB 2.271 40.853 38.460 0.203 0.000 1.201 114 Y HN 0.332 nan 8.280 nan 0.000 0.455 115 S N 3.311 119.140 115.700 0.215 0.000 2.482 115 S HA 0.721 5.191 4.470 0.000 0.000 0.303 115 S C -1.677 173.016 174.600 0.155 0.000 1.091 115 S CA -0.537 57.754 58.200 0.151 0.000 1.057 115 S CB 0.673 63.933 63.200 0.100 0.000 1.031 115 S HN 0.565 nan 8.310 nan 0.000 0.485 116 L N 4.658 125.959 121.223 0.130 0.000 2.381 116 L HA 0.593 4.933 4.340 0.000 0.000 0.274 116 L C -0.779 176.149 176.870 0.096 0.000 0.988 116 L CA -0.479 54.433 54.840 0.120 0.000 0.824 116 L CB 1.541 43.679 42.059 0.131 0.000 1.263 116 L HN 0.498 nan 8.230 nan 0.000 0.410 117 K N 5.334 125.785 120.400 0.086 0.000 2.416 117 K HA 0.271 4.592 4.320 0.000 0.000 0.283 117 K C -0.209 176.439 176.600 0.079 0.000 1.037 117 K CA 0.006 56.337 56.287 0.073 0.000 0.995 117 K CB 0.516 33.054 32.500 0.063 0.000 0.938 117 K HN 0.626 nan 8.250 nan 0.000 0.475 121 I N 0.505 121.091 120.570 0.027 0.000 2.607 121 I HA 0.285 4.455 4.170 0.000 0.000 0.305 121 I C 0.336 176.459 176.117 0.010 0.000 0.995 121 I CA -0.572 60.740 61.300 0.020 0.000 1.148 121 I CB 1.172 39.182 38.000 0.016 0.000 1.323 121 I HN 0.135 nan 8.210 nan 0.000 0.461 122 D N 4.944 125.353 120.400 0.015 0.000 2.470 122 D HA 0.256 4.897 4.640 0.000 0.000 0.226 122 D C 0.112 176.411 176.300 -0.001 0.000 1.196 122 D CA 0.024 54.034 54.000 0.015 0.000 0.979 122 D CB 0.637 41.458 40.800 0.034 0.000 1.059 122 D HN 0.635 nan 8.370 nan 0.000 0.515 123 A N 2.669 125.465 122.820 -0.040 0.000 2.584 123 A HA -0.068 4.252 4.320 0.000 0.000 0.239 123 A C 0.533 178.061 177.584 -0.094 0.000 1.043 123 A CA 0.304 52.286 52.037 -0.092 0.000 0.756 123 A CB 0.336 19.241 19.000 -0.158 0.000 0.963 123 A HN 0.410 nan 8.150 nan 0.000 0.511 124 D N 2.244 122.610 120.400 -0.055 0.000 2.193 124 D HA 0.442 5.082 4.640 0.000 0.000 0.244 124 D C -0.578 175.732 176.300 0.017 0.000 1.064 124 D CA -0.290 53.737 54.000 0.046 0.000 0.845 124 D CB 0.410 41.245 40.800 0.059 0.000 1.148 124 D HN 0.261 nan 8.370 nan 0.000 0.464 125 F N 2.256 122.203 119.950 -0.006 0.000 2.553 125 F HA 0.079 4.606 4.527 0.000 0.000 0.356 125 F C 1.067 176.858 175.800 -0.014 0.000 1.142 125 F CA -0.270 57.726 58.000 -0.007 0.000 1.322 125 F CB 0.284 39.280 39.000 -0.005 0.000 1.126 125 F HN 0.142 nan 8.300 nan 0.000 0.599 126 L N 2.808 124.116 121.223 0.141 0.000 2.578 126 L HA -0.042 4.299 4.340 0.000 0.000 0.279 126 L C 0.643 177.547 176.870 0.056 0.000 1.227 126 L CA 0.073 54.956 54.840 0.071 0.000 0.900 126 L CB 0.050 42.144 42.059 0.059 0.000 1.144 126 L HN 0.499 nan 8.230 nan 0.000 0.496 127 K N 4.054 124.451 120.400 -0.005 0.000 3.000 127 K HA 0.213 4.533 4.320 0.000 0.000 0.239 127 K C 0.738 177.278 176.600 -0.099 0.000 1.269 127 K CA -0.198 56.055 56.287 -0.056 0.000 1.220 127 K CB -0.120 32.320 32.500 -0.100 0.000 1.645 127 K HN 0.443 nan 8.250 nan 0.000 0.423 128 I N 1.104 121.651 120.570 -0.038 0.000 3.330 128 I HA -0.146 4.024 4.170 0.000 0.000 0.298 128 I C 0.537 176.629 176.117 -0.042 0.000 1.317 128 I CA 0.671 61.958 61.300 -0.022 0.000 1.334 128 I CB -1.808 36.204 38.000 0.020 0.000 1.031 128 I HN 0.573 nan 8.210 nan 0.000 0.547 129 E N 3.032 123.183 120.200 -0.083 0.000 2.614 129 E HA -0.105 4.245 4.350 0.000 0.000 0.245 129 E C -0.137 176.422 176.600 -0.068 0.000 1.039 129 E CA 0.283 56.635 56.400 -0.081 0.000 0.948 129 E CB 0.211 29.851 29.700 -0.101 0.000 0.937 129 E HN 0.419 nan 8.360 nan 0.000 0.498 130 E N 4.992 125.171 120.200 -0.035 0.000 3.012 130 E HA 0.113 4.464 4.350 0.000 0.000 0.228 130 E C -0.583 175.969 176.600 -0.079 0.000 1.184 130 E CA -0.536 55.867 56.400 0.006 0.000 1.407 130 E CB 0.323 30.047 29.700 0.041 0.000 1.438 130 E HN 0.437 nan 8.360 nan 0.000 0.435 131 L N 2.115 123.221 121.223 -0.195 0.000 2.559 131 L HA -0.056 4.285 4.340 0.000 0.000 0.274 131 L C 0.313 176.884 176.870 -0.498 0.000 1.205 131 L CA 0.484 55.144 54.840 -0.300 0.000 0.907 131 L CB 0.301 42.169 42.059 -0.318 0.000 1.153 131 L HN 0.247 nan 8.230 nan 0.000 0.490 132 Q N 4.401 124.034 119.800 -0.278 0.000 2.286 132 Q HA 0.011 4.351 4.340 0.000 0.000 0.290 132 Q C -1.337 174.485 176.000 -0.297 0.000 1.049 132 Q CA 0.688 56.377 55.803 -0.190 0.000 0.923 132 Q CB 0.182 28.871 28.738 -0.081 0.000 1.183 132 Q HN 0.493 nan 8.270 nan 0.000 0.383 133 Y N 1.502 121.786 120.300 -0.025 0.000 2.320 133 Y HA 0.047 4.597 4.550 0.000 0.000 0.334 133 Y C 1.072 176.950 175.900 -0.037 0.000 1.055 133 Y CA -0.758 57.324 58.100 -0.030 0.000 1.143 133 Y CB 0.878 39.311 38.460 -0.045 0.000 1.193 133 Y HN 0.621 nan 8.280 nan 0.000 0.477 134 D N 0.605 121.057 120.400 0.086 0.000 2.172 134 D HA -0.169 4.471 4.640 0.000 0.000 0.196 134 D C 0.504 176.823 176.300 0.032 0.000 0.999 134 D CA 1.474 55.496 54.000 0.036 0.000 0.856 134 D CB 0.226 41.037 40.800 0.019 0.000 0.934 134 D HN 0.348 nan 8.370 nan 0.000 0.453 135 S N -1.503 114.221 115.700 0.041 0.000 2.549 135 S HA 0.494 4.964 4.470 0.000 0.000 0.280 135 S C -1.129 173.449 174.600 -0.037 0.000 1.109 135 S CA -0.589 57.607 58.200 -0.006 0.000 0.905 135 S CB 2.092 65.276 63.200 -0.028 0.000 1.081 135 S HN -0.083 nan 8.310 nan 0.000 0.477 136 T N 4.161 118.676 114.554 -0.065 0.000 2.937 136 T HA 0.636 4.986 4.350 0.000 0.000 0.297 136 T C -1.229 173.399 174.700 -0.119 0.000 0.991 136 T CA -0.483 61.548 62.100 -0.115 0.000 0.990 136 T CB 0.882 69.695 68.868 -0.092 0.000 0.991 136 T HN 0.686 nan 8.240 nan 0.000 0.440 137 L N 0.397 121.523 121.223 -0.161 0.000 2.403 137 L HA 1.066 5.406 4.340 0.000 0.000 0.253 137 L C -0.552 176.215 176.870 -0.171 0.000 1.045 137 L CA -1.019 53.740 54.840 -0.136 0.000 0.845 137 L CB 1.815 43.807 42.059 -0.112 0.000 1.447 137 L HN 0.619 nan 8.230 nan 0.000 0.411 138 S N 0.555 116.178 115.700 -0.129 0.000 2.535 138 S HA 0.905 5.375 4.470 0.000 0.000 0.272 138 S C -1.015 173.540 174.600 -0.076 0.000 1.149 138 S CA -0.599 57.517 58.200 -0.140 0.000 0.888 138 S CB 1.287 64.409 63.200 -0.130 0.000 1.110 138 S HN 1.522 nan 8.310 nan 0.000 0.463 139 L N -1.966 119.217 121.223 -0.068 0.000 2.600 139 L HA 0.830 5.170 4.340 0.000 0.000 0.257 139 L C -3.342 173.554 176.870 0.043 0.000 1.048 139 L CA -2.775 52.074 54.840 0.016 0.000 0.869 139 L CB 1.155 43.255 42.059 0.069 0.000 1.482 139 L HN 0.329 nan 8.230 nan 0.000 0.408 140 P HA 0.132 nan 4.420 nan 0.000 0.264 140 P C 0.163 177.562 177.300 0.165 0.000 1.183 140 P CA 0.221 63.387 63.100 0.110 0.000 0.763 140 P CB 0.996 32.760 31.700 0.108 0.000 0.807 141 S N 1.534 117.352 115.700 0.198 0.000 2.402 141 S HA -0.145 4.325 4.470 0.000 0.000 0.229 141 S C 1.913 176.647 174.600 0.223 0.000 1.021 141 S CA 1.750 60.135 58.200 0.308 0.000 0.974 141 S CB -0.680 62.755 63.200 0.392 0.000 0.800 141 S HN 0.666 nan 8.310 nan 0.000 0.484 142 S N 2.063 117.844 115.700 0.136 0.000 2.368 142 S HA -0.096 4.375 4.470 0.000 0.000 0.225 142 S C 1.596 176.223 174.600 0.046 0.000 1.030 142 S CA 0.978 59.219 58.200 0.068 0.000 0.999 142 S CB -0.464 62.767 63.200 0.051 0.000 0.844 142 S HN 0.562 nan 8.310 nan 0.000 0.459 143 E N 0.026 120.273 120.200 0.078 0.000 2.216 143 E HA 0.061 4.411 4.350 0.000 0.000 0.192 143 E C 1.625 178.258 176.600 0.056 0.000 0.988 143 E CA 0.689 57.122 56.400 0.055 0.000 0.834 143 E CB -0.194 29.554 29.700 0.079 0.000 0.772 143 E HN 0.644 nan 8.360 nan 0.000 0.479 144 F N 1.705 121.634 119.950 -0.035 0.000 2.234 144 F HA -0.130 4.397 4.527 0.000 0.000 0.296 144 F C 2.339 178.069 175.800 -0.117 0.000 1.089 144 F CA 1.398 59.347 58.000 -0.085 0.000 1.343 144 F CB -0.471 38.524 39.000 -0.009 0.000 1.040 144 F HN -0.071 nan 8.300 nan 0.000 0.498 145 S N 0.690 116.192 115.700 -0.331 0.000 2.353 145 S HA -0.250 4.220 4.470 0.000 0.000 0.222 145 S C 2.047 176.421 174.600 -0.376 0.000 1.035 145 S CA 1.366 59.308 58.200 -0.429 0.000 1.025 145 S CB -0.856 62.234 63.200 -0.184 0.000 0.902 145 S HN 0.469 nan 8.310 nan 0.000 0.440 146 K N 0.916 121.175 120.400 -0.235 0.000 2.001 146 K HA -0.088 4.233 4.320 0.000 0.000 0.214 146 K C 2.171 178.625 176.600 -0.244 0.000 1.050 146 K CA 1.685 57.858 56.287 -0.190 0.000 0.934 146 K CB -0.683 31.746 32.500 -0.119 0.000 0.718 146 K HN 0.292 nan 8.250 nan 0.000 0.443 147 I N 1.262 121.657 120.570 -0.291 0.000 2.121 147 I HA -0.320 3.850 4.170 0.000 0.000 0.243 147 I C 2.483 178.378 176.117 -0.370 0.000 1.047 147 I CA 1.625 62.711 61.300 -0.358 0.000 1.308 147 I CB -1.494 36.152 38.000 -0.591 0.000 1.015 147 I HN -0.014 nan 8.210 nan 0.000 0.410 148 V N 0.667 120.278 119.914 -0.505 0.000 2.295 148 V HA -0.266 3.854 4.120 0.000 0.000 0.246 148 V C 2.754 178.696 176.094 -0.253 0.000 1.049 148 V CA 2.217 64.275 62.300 -0.403 0.000 1.024 148 V CB -0.897 30.575 31.823 -0.584 0.000 0.648 148 V HN 0.391 nan 8.190 nan 0.000 0.447 149 R N 0.048 120.396 120.500 -0.254 0.000 2.075 149 R HA -0.172 4.168 4.340 0.000 0.000 0.232 149 R C 2.037 178.262 176.300 -0.125 0.000 1.126 149 R CA 1.970 57.966 56.100 -0.173 0.000 0.963 149 R CB -0.321 29.879 30.300 -0.166 0.000 0.858 149 R HN 0.537 nan 8.270 nan 0.000 0.435 150 D N 0.573 120.897 120.400 -0.127 0.000 2.084 150 D HA -0.163 4.477 4.640 0.000 0.000 0.194 150 D C 1.962 178.224 176.300 -0.063 0.000 0.990 150 D CA 1.272 55.220 54.000 -0.086 0.000 0.826 150 D CB -0.237 40.512 40.800 -0.084 0.000 0.971 150 D HN 0.260 nan 8.370 nan 0.000 0.453 151 L N 1.035 122.219 121.223 -0.064 0.000 2.093 151 L HA -0.109 4.231 4.340 0.000 0.000 0.208 151 L C 2.277 179.137 176.870 -0.018 0.000 1.085 151 L CA 1.105 55.931 54.840 -0.022 0.000 0.755 151 L CB -0.589 41.473 42.059 0.004 0.000 0.904 151 L HN 0.030 nan 8.230 nan 0.000 0.435 152 S N -0.782 114.893 115.700 -0.042 0.000 2.528 152 S HA -0.200 4.270 4.470 0.000 0.000 0.244 152 S C 1.652 176.233 174.600 -0.032 0.000 0.982 152 S CA 0.835 59.014 58.200 -0.036 0.000 0.953 152 S CB -0.334 62.826 63.200 -0.066 0.000 0.754 152 S HN 0.550 nan 8.310 nan 0.000 0.529 153 Q N 0.511 120.292 119.800 -0.032 0.000 2.163 153 Q HA 0.243 4.583 4.340 0.000 0.000 0.198 153 Q C 2.047 178.039 176.000 -0.014 0.000 0.954 153 Q CA 0.834 56.620 55.803 -0.027 0.000 0.851 153 Q CB -0.270 28.449 28.738 -0.030 0.000 0.928 153 Q HN 0.537 nan 8.270 nan 0.000 0.459 154 L N -0.498 120.721 121.223 -0.006 0.000 2.131 154 L HA 0.067 4.407 4.340 0.000 0.000 0.206 154 L C 1.220 178.097 176.870 0.011 0.000 1.087 154 L CA 0.313 55.156 54.840 0.005 0.000 0.767 154 L CB 0.215 42.282 42.059 0.012 0.000 0.917 154 L HN -0.026 nan 8.230 nan 0.000 0.441 155 S N -1.200 114.510 115.700 0.017 0.000 2.638 155 S HA 0.166 4.636 4.470 0.000 0.000 0.274 155 S C -0.495 174.120 174.600 0.026 0.000 1.157 155 S CA -0.640 57.575 58.200 0.025 0.000 0.826 155 S CB 1.543 64.767 63.200 0.040 0.000 1.139 155 S HN 0.368 nan 8.310 nan 0.000 0.474 156 D N 0.468 120.887 120.400 0.031 0.000 2.340 156 D HA 0.169 4.809 4.640 0.000 0.000 0.217 156 D C -0.477 175.865 176.300 0.069 0.000 1.081 156 D CA -0.104 53.915 54.000 0.033 0.000 0.842 156 D CB 0.224 41.038 40.800 0.024 0.000 0.934 156 D HN 0.161 nan 8.370 nan 0.000 0.511 157 S N 0.997 116.747 115.700 0.082 0.000 2.775 157 S HA 0.321 4.791 4.470 0.000 0.000 0.277 157 S C -0.413 174.269 174.600 0.136 0.000 1.156 157 S CA -0.780 57.492 58.200 0.120 0.000 1.081 157 S CB 1.218 64.478 63.200 0.100 0.000 1.054 157 S HN 0.106 nan 8.310 nan 0.000 0.482 158 I N 3.311 123.992 120.570 0.186 0.000 2.396 158 I HA 0.381 4.551 4.170 0.000 0.000 0.292 158 I C 0.404 176.689 176.117 0.281 0.000 0.999 158 I CA -0.508 60.923 61.300 0.219 0.000 1.310 158 I CB 1.052 39.192 38.000 0.233 0.000 1.404 158 I HN 0.533 nan 8.210 nan 0.000 0.496 159 N N 5.426 124.274 118.700 0.246 0.000 2.370 159 N HA 0.717 5.457 4.740 0.000 0.000 0.303 159 N C -0.934 174.717 175.510 0.235 0.000 1.103 159 N CA -0.402 52.777 53.050 0.215 0.000 0.848 159 N CB 1.672 40.233 38.487 0.124 0.000 1.235 159 N HN 0.462 nan 8.380 nan 0.000 0.496 163 T N 2.565 117.094 114.554 -0.042 0.000 2.806 163 T HA 0.365 4.715 4.350 0.000 0.000 0.290 163 T C 0.676 175.363 174.700 -0.022 0.000 0.966 163 T CA -0.339 61.745 62.100 -0.027 0.000 1.060 163 T CB 1.315 70.170 68.868 -0.022 0.000 0.927 163 T HN 0.329 nan 8.240 nan 0.000 0.485 164 K N 2.875 123.265 120.400 -0.017 0.000 3.257 164 K HA -0.190 4.130 4.320 0.000 0.000 0.270 164 K C -0.162 176.431 176.600 -0.012 0.000 0.984 164 K CA 0.387 56.667 56.287 -0.012 0.000 0.739 164 K CB -1.417 31.078 32.500 -0.008 0.000 1.351 164 K HN 0.870 nan 8.250 nan 0.000 0.463 165 E N -1.187 119.004 120.200 -0.016 0.000 2.183 165 E HA -0.247 4.103 4.350 0.000 0.000 0.196 165 E C -0.823 175.770 176.600 -0.011 0.000 1.364 165 E CA 1.163 57.554 56.400 -0.015 0.000 0.700 165 E CB -0.939 28.756 29.700 -0.008 0.000 1.106 165 E HN 0.441 nan 8.360 nan 0.000 0.347 166 T N 0.587 115.128 114.554 -0.021 0.000 3.172 166 T HA 0.428 4.778 4.350 0.000 0.000 0.320 166 T C -0.010 174.660 174.700 -0.050 0.000 1.085 166 T CA -0.706 61.382 62.100 -0.019 0.000 1.052 166 T CB 1.033 69.895 68.868 -0.010 0.000 1.107 166 T HN 0.137 nan 8.240 nan 0.000 0.458 167 I N 3.120 123.656 120.570 -0.056 0.000 2.371 167 I HA 0.521 4.691 4.170 0.000 0.000 0.290 167 I C 0.129 176.134 176.117 -0.188 0.000 1.028 167 I CA -0.495 60.715 61.300 -0.150 0.000 1.345 167 I CB 0.891 38.820 38.000 -0.118 0.000 1.407 167 I HN 0.307 nan 8.210 nan 0.000 0.501 168 K N 6.672 126.876 120.400 -0.328 0.000 2.427 168 K HA 0.573 4.893 4.320 0.000 0.000 0.252 168 K C -1.786 174.564 176.600 -0.416 0.000 0.931 168 K CA -0.408 55.740 56.287 -0.233 0.000 0.793 168 K CB 1.092 33.538 32.500 -0.089 0.000 1.211 168 K HN 0.311 nan 8.250 nan 0.000 0.426 169 F N 3.580 123.579 119.950 0.081 0.000 2.445 169 F HA 0.457 4.985 4.527 0.000 0.000 0.348 169 F C -0.580 175.265 175.800 0.076 0.000 1.125 169 F CA -0.919 57.140 58.000 0.098 0.000 0.983 169 F CB 1.817 40.881 39.000 0.107 0.000 1.198 169 F HN 0.074 nan 8.300 nan 0.000 0.436 170 V N 2.503 122.545 119.914 0.212 0.000 2.667 170 V HA 0.871 4.991 4.120 0.000 0.000 0.308 170 V C -0.317 175.860 176.094 0.138 0.000 1.048 170 V CA -0.933 61.453 62.300 0.143 0.000 0.928 170 V CB 1.815 33.693 31.823 0.092 0.000 1.004 170 V HN 0.806 nan 8.190 nan 0.000 0.444 171 A N 2.259 125.140 122.820 0.101 0.000 2.679 171 A HA 0.595 4.916 4.320 0.000 0.000 0.288 171 A C -1.137 176.482 177.584 0.058 0.000 1.160 171 A CA -0.577 51.510 52.037 0.083 0.000 0.763 171 A CB 0.421 19.465 19.000 0.074 0.000 1.270 171 A HN 0.708 nan 8.150 nan 0.000 0.417 172 D N 2.003 122.435 120.400 0.054 0.000 2.380 172 D HA 0.501 5.141 4.640 0.000 0.000 0.230 172 D C 0.769 177.090 176.300 0.034 0.000 1.154 172 D CA 0.837 54.861 54.000 0.040 0.000 0.859 172 D CB 1.550 42.373 40.800 0.038 0.000 1.045 172 D HN 0.633 nan 8.370 nan 0.000 0.495 173 G N 0.724 109.541 108.800 0.027 0.000 2.887 173 G HA2 0.085 4.046 3.960 0.000 0.000 0.277 173 G HA3 0.085 4.046 3.960 0.000 0.000 0.277 173 G C 0.696 175.606 174.900 0.016 0.000 1.346 173 G CA -0.399 44.714 45.100 0.021 0.000 1.058 173 G HN 0.327 nan 8.290 nan 0.000 0.535 174 D N -0.809 119.598 120.400 0.012 0.000 2.123 174 D HA -0.121 4.519 4.640 0.000 0.000 0.200 174 D C 2.457 178.762 176.300 0.007 0.000 0.976 174 D CA 1.366 55.371 54.000 0.009 0.000 0.831 174 D CB 0.124 40.928 40.800 0.006 0.000 0.974 174 D HN 0.394 nan 8.370 nan 0.000 0.469 175 I N -2.800 117.774 120.570 0.006 0.000 2.584 175 I HA 0.303 4.473 4.170 0.000 0.000 0.255 175 I C 1.296 177.417 176.117 0.006 0.000 1.145 175 I CA 0.773 62.075 61.300 0.004 0.000 1.462 175 I CB 0.377 38.378 38.000 0.002 0.000 1.102 175 I HN 0.034 nan 8.210 nan 0.000 0.433 176 G N 0.068 108.873 108.800 0.009 0.000 3.046 176 G HA2 0.491 4.452 3.960 0.000 0.000 0.137 176 G HA3 0.491 4.452 3.960 0.000 0.000 0.137 176 G C -1.164 173.746 174.900 0.016 0.000 1.207 176 G CA 0.359 45.465 45.100 0.011 0.000 1.218 176 G HN 0.305 nan 8.290 nan 0.000 0.625 177 S N -1.832 113.879 115.700 0.018 0.000 2.567 177 S HA 0.698 5.168 4.470 0.000 0.000 0.270 177 S C -0.857 173.760 174.600 0.029 0.000 1.152 177 S CA 0.433 58.649 58.200 0.026 0.000 0.835 177 S CB 1.340 64.556 63.200 0.026 0.000 1.115 177 S HN 1.872 nan 8.310 nan 0.000 0.459 178 G N 0.566 109.390 108.800 0.040 0.000 2.620 178 G HA2 0.663 4.624 3.960 0.000 0.000 0.301 178 G HA3 0.663 4.624 3.960 0.000 0.000 0.301 178 G C -1.325 173.617 174.900 0.068 0.000 1.347 178 G CA -0.431 44.697 45.100 0.047 0.000 0.971 178 G HN 0.994 nan 8.290 nan 0.000 0.488 179 S N 0.608 116.352 115.700 0.073 0.000 2.536 179 S HA 0.446 4.917 4.470 0.000 0.000 0.246 179 S C -1.009 173.657 174.600 0.110 0.000 1.077 179 S CA -0.475 57.782 58.200 0.095 0.000 1.091 179 S CB 0.781 64.021 63.200 0.066 0.000 1.148 179 S HN 0.720 nan 8.310 nan 0.000 0.447 180 V N 6.302 126.324 119.914 0.181 0.000 2.370 180 V HA 0.623 4.743 4.120 0.000 0.000 0.283 180 V C -0.130 176.122 176.094 0.262 0.000 1.023 180 V CA -0.774 61.648 62.300 0.204 0.000 0.857 180 V CB 1.525 33.473 31.823 0.208 0.000 0.985 180 V HN 0.827 nan 8.190 nan 0.000 0.443 181 I N 7.669 128.338 120.570 0.165 0.000 2.436 181 I HA 0.605 4.775 4.170 0.000 0.000 0.289 181 I C -0.807 175.379 176.117 0.116 0.000 1.010 181 I CA -0.765 60.607 61.300 0.120 0.000 1.098 181 I CB 1.683 39.720 38.000 0.061 0.000 1.266 181 I HN 0.767 nan 8.210 nan 0.000 0.434 182 I N 5.179 125.825 120.570 0.126 0.000 2.478 182 I HA 0.520 4.691 4.170 0.000 0.000 0.287 182 I C -0.895 175.274 176.117 0.087 0.000 1.042 182 I CA -0.803 60.569 61.300 0.119 0.000 1.067 182 I CB 1.862 39.972 38.000 0.182 0.000 1.233 182 I HN 0.410 nan 8.210 nan 0.000 0.431 183 K N 5.401 125.847 120.400 0.075 0.000 2.087 183 K HA 0.468 4.789 4.320 0.000 0.000 0.255 183 K C -2.480 174.183 176.600 0.105 0.000 0.988 183 K CA -1.612 54.716 56.287 0.068 0.000 0.915 183 K CB 0.624 33.157 32.500 0.055 0.000 1.043 183 K HN 0.391 nan 8.250 nan 0.000 0.457 184 P HA -0.091 nan 4.420 nan 0.000 0.254 184 P C -1.184 176.205 177.300 0.148 0.000 1.186 184 P CA 0.340 63.491 63.100 0.085 0.000 0.868 184 P CB -0.082 31.640 31.700 0.037 0.000 0.856 185 F N 5.423 125.381 119.950 0.013 0.000 2.450 185 F HA 0.545 5.072 4.527 0.000 0.000 0.332 185 F C -0.923 174.885 175.800 0.014 0.000 1.093 185 F CA -1.229 56.779 58.000 0.014 0.000 1.003 185 F CB 1.323 40.334 39.000 0.019 0.000 1.151 185 F HN -0.040 nan 8.300 nan 0.000 0.474 186 V N 6.104 125.607 119.914 -0.686 0.000 2.445 186 V HA 0.214 4.335 4.120 0.000 0.000 0.283 186 V C -0.533 175.117 176.094 -0.740 0.000 1.014 186 V CA -0.746 61.143 62.300 -0.685 0.000 0.852 186 V CB 0.863 32.533 31.823 -0.256 0.000 1.021 186 V HN 0.811 nan 8.190 nan 0.000 0.435 190 H N 0.586 119.665 119.070 0.016 0.000 2.317 190 H HA 0.305 4.861 4.556 0.000 0.000 0.231 190 H C -2.297 173.021 175.328 -0.016 0.000 1.442 190 H CA -1.812 54.245 56.048 0.016 0.000 1.336 190 H CB 1.118 30.908 29.762 0.047 0.000 1.533 190 H HN 0.123 nan 8.280 nan 0.000 0.522 191 P HA -0.236 nan 4.420 nan 0.000 0.220 191 P C 1.404 178.698 177.300 -0.010 0.000 1.144 191 P CA 1.339 64.423 63.100 -0.026 0.000 0.800 191 P CB 0.402 32.081 31.700 -0.035 0.000 0.772 192 E N -1.018 119.202 120.200 0.033 0.000 2.049 192 E HA -0.184 4.166 4.350 0.000 0.000 0.198 192 E C 0.913 177.543 176.600 0.050 0.000 1.007 192 E CA 1.295 57.722 56.400 0.044 0.000 0.809 192 E CB -1.394 28.349 29.700 0.072 0.000 0.749 192 E HN 0.071 nan 8.360 nan 0.000 0.450 193 T N 0.660 115.263 114.554 0.082 0.000 2.782 193 T HA 0.307 4.657 4.350 0.000 0.000 0.298 193 T C -0.995 173.721 174.700 0.027 0.000 0.944 193 T CA -0.330 61.828 62.100 0.098 0.000 1.001 193 T CB 0.251 69.215 68.868 0.160 0.000 0.932 193 T HN 0.187 nan 8.240 nan 0.000 0.524 194 S N 3.923 119.619 115.700 -0.006 0.000 2.547 194 S HA 0.586 5.056 4.470 0.000 0.000 0.270 194 S C -1.457 173.133 174.600 -0.016 0.000 1.150 194 S CA -0.762 57.362 58.200 -0.126 0.000 0.850 194 S CB 1.200 64.278 63.200 -0.203 0.000 1.118 194 S HN 0.609 nan 8.310 nan 0.000 0.461 195 I N 2.421 122.991 120.570 0.000 0.000 2.405 195 I HA 0.355 4.525 4.170 0.000 0.000 0.280 195 I C -0.314 175.801 176.117 -0.003 0.000 1.027 195 I CA -0.426 60.898 61.300 0.040 0.000 1.161 195 I CB 1.030 39.102 38.000 0.121 0.000 1.300 195 I HN 0.254 nan 8.210 nan 0.000 0.463 196 K N 5.510 125.890 120.400 -0.032 0.000 2.172 196 K HA 0.700 5.020 4.320 0.000 0.000 0.276 196 K C -0.886 175.689 176.600 -0.042 0.000 1.013 196 K CA -0.793 55.468 56.287 -0.043 0.000 0.913 196 K CB 2.256 34.722 32.500 -0.058 0.000 1.055 196 K HN 0.357 nan 8.250 nan 0.000 0.461 197 L N 0.680 121.882 121.223 -0.036 0.000 2.424 197 L HA 0.460 4.800 4.340 0.000 0.000 0.258 197 L C -0.677 176.171 176.870 -0.037 0.000 0.995 197 L CA -0.275 54.541 54.840 -0.040 0.000 0.821 197 L CB 2.098 44.141 42.059 -0.027 0.000 1.383 197 L HN 0.817 nan 8.230 nan 0.000 0.410 201 Q N 0.481 120.274 119.800 -0.011 0.000 2.315 201 Q HA 0.568 4.909 4.340 0.000 0.000 0.273 201 Q C -2.813 173.178 176.000 -0.014 0.000 1.053 201 Q CA -1.542 54.253 55.803 -0.014 0.000 0.817 201 Q CB 2.906 31.634 28.738 -0.015 0.000 1.326 201 Q HN -0.204 nan 8.270 nan 0.000 0.423 202 P HA -0.065 nan 4.420 nan 0.000 0.261 202 P C -1.117 176.173 177.300 -0.017 0.000 1.173 202 P CA 0.266 63.356 63.100 -0.018 0.000 0.760 202 P CB 0.427 32.117 31.700 -0.018 0.000 0.783 203 V N 3.287 123.190 119.914 -0.018 0.000 2.581 203 V HA 0.534 4.654 4.120 0.000 0.000 0.303 203 V C -0.125 175.961 176.094 -0.013 0.000 1.041 203 V CA -0.104 62.190 62.300 -0.011 0.000 0.907 203 V CB 2.022 33.842 31.823 -0.005 0.000 0.994 203 V HN 0.549 nan 8.190 nan 0.000 0.442 204 D N 3.121 123.517 120.400 -0.008 0.000 2.333 204 D HA 0.492 5.133 4.640 0.000 0.000 0.225 204 D C -1.409 174.875 176.300 -0.027 0.000 1.345 204 D CA -0.161 53.833 54.000 -0.010 0.000 0.971 204 D CB 0.607 41.397 40.800 -0.016 0.000 1.451 204 D HN 0.426 nan 8.370 nan 0.000 0.561 205 L N 1.805 123.018 121.223 -0.017 0.000 2.371 205 L HA 0.732 5.072 4.340 0.000 0.000 0.262 205 L C -0.325 176.421 176.870 -0.206 0.000 1.006 205 L CA -0.877 53.861 54.840 -0.170 0.000 0.818 205 L CB 2.669 44.587 42.059 -0.234 0.000 1.354 205 L HN 0.237 nan 8.230 nan 0.000 0.415 206 T N 1.469 115.778 114.554 -0.408 0.000 2.840 206 T HA 0.666 5.016 4.350 0.000 0.000 0.287 206 T C -0.915 173.577 174.700 -0.347 0.000 0.991 206 T CA -0.292 61.689 62.100 -0.199 0.000 0.964 206 T CB 0.635 69.479 68.868 -0.040 0.000 0.954 206 T HN 0.140 nan 8.240 nan 0.000 0.438 207 F N 0.552 120.600 119.950 0.163 0.000 2.613 207 F HA 0.717 5.244 4.527 0.000 0.000 0.342 207 F C 1.104 177.021 175.800 0.194 0.000 1.066 207 F CA -1.372 56.734 58.000 0.176 0.000 1.002 207 F CB 0.851 39.977 39.000 0.210 0.000 1.319 207 F HN 0.564 nan 8.300 nan 0.000 0.495 208 G N -0.025 109.061 108.800 0.478 0.000 2.349 208 G HA2 0.430 4.391 3.960 0.000 0.000 0.281 208 G HA3 0.430 4.391 3.960 0.000 0.000 0.281 208 G C 0.587 175.695 174.900 0.346 0.000 1.182 208 G CA 0.033 45.403 45.100 0.450 0.000 0.899 208 G HN 0.935 nan 8.290 nan 0.000 0.455 209 A N 3.543 126.472 122.820 0.181 0.000 1.908 209 A HA -0.129 4.191 4.320 0.000 0.000 0.218 209 A C 2.352 179.932 177.584 -0.006 0.000 1.181 209 A CA 2.003 54.089 52.037 0.082 0.000 0.627 209 A CB -0.331 18.695 19.000 0.043 0.000 0.818 209 A HN 0.796 nan 8.150 nan 0.000 0.445 210 K N -1.519 118.833 120.400 -0.079 0.000 2.089 210 K HA -0.264 4.056 4.320 0.000 0.000 0.210 210 K C 1.782 178.237 176.600 -0.242 0.000 1.048 210 K CA 1.992 58.150 56.287 -0.215 0.000 0.926 210 K CB -0.762 31.525 32.500 -0.356 0.000 0.714 210 K HN 0.485 nan 8.250 nan 0.000 0.448 211 Y N 1.196 121.488 120.300 -0.014 0.000 2.109 211 Y HA -0.124 4.426 4.550 0.000 0.000 0.285 211 Y C 2.377 178.188 175.900 -0.149 0.000 1.131 211 Y CA 0.795 58.871 58.100 -0.040 0.000 1.121 211 Y CB -0.770 37.704 38.460 0.023 0.000 0.987 211 Y HN -0.100 nan 8.280 nan 0.000 0.495 212 L N -0.162 121.062 121.223 0.003 0.000 2.137 212 L HA -0.271 4.070 4.340 0.000 0.000 0.213 212 L C 2.224 178.944 176.870 -0.249 0.000 1.085 212 L CA 1.519 56.238 54.840 -0.202 0.000 0.760 212 L CB -0.949 41.034 42.059 -0.127 0.000 0.893 212 L HN 0.279 nan 8.230 nan 0.000 0.434 213 L N -1.225 119.891 121.223 -0.178 0.000 2.131 213 L HA -0.232 4.108 4.340 0.000 0.000 0.210 213 L C 2.055 178.808 176.870 -0.196 0.000 1.092 213 L CA 1.181 55.908 54.840 -0.188 0.000 0.759 213 L CB -0.508 41.464 42.059 -0.146 0.000 0.903 213 L HN 0.336 nan 8.230 nan 0.000 0.435 214 D N -0.273 120.017 120.400 -0.184 0.000 2.162 214 D HA -0.068 4.572 4.640 0.000 0.000 0.205 214 D C 2.284 178.380 176.300 -0.340 0.000 0.964 214 D CA 0.778 54.676 54.000 -0.170 0.000 0.847 214 D CB 0.172 40.935 40.800 -0.061 0.000 0.988 214 D HN 0.172 nan 8.370 nan 0.000 0.480 215 I N 1.962 122.200 120.570 -0.553 0.000 2.315 215 I HA -0.228 3.942 4.170 0.000 0.000 0.251 215 I C 2.501 178.244 176.117 -0.623 0.000 1.125 215 I CA 0.877 61.514 61.300 -1.105 0.000 1.392 215 I CB -1.222 36.154 38.000 -1.039 0.000 1.065 215 I HN 0.086 nan 8.210 nan 0.000 0.424 216 I N -1.204 119.166 120.570 -0.333 0.000 3.176 216 I HA -0.088 4.082 4.170 0.000 0.000 0.275 216 I C 2.002 178.008 176.117 -0.186 0.000 1.298 216 I CA 1.169 62.390 61.300 -0.130 0.000 1.445 216 I CB -0.688 37.164 38.000 -0.246 0.000 1.075 216 I HN -0.119 nan 8.210 nan 0.000 0.482 217 K N 1.842 122.098 120.400 -0.241 0.000 2.209 217 K HA 0.008 4.328 4.320 0.000 0.000 0.204 217 K C 2.118 178.527 176.600 -0.318 0.000 1.048 217 K CA 1.230 57.395 56.287 -0.204 0.000 0.940 217 K CB -0.982 31.449 32.500 -0.115 0.000 0.729 217 K HN 0.595 nan 8.250 nan 0.000 0.451 218 G N 0.861 109.310 108.800 -0.586 0.000 2.527 218 G HA2 -0.246 3.715 3.960 0.000 0.000 0.219 218 G HA3 -0.246 3.715 3.960 0.000 0.000 0.219 218 G C 1.435 175.578 174.900 -1.262 0.000 1.117 218 G CA 0.999 45.365 45.100 -1.225 0.000 0.759 218 G HN 0.358 nan 8.290 nan 0.000 0.556 219 S N 0.952 116.236 115.700 -0.693 0.000 2.488 219 S HA -0.124 4.347 4.470 0.000 0.000 0.246 219 S C 2.262 176.790 174.600 -0.120 0.000 0.992 219 S CA 1.629 59.727 58.200 -0.170 0.000 0.963 219 S CB -0.339 62.846 63.200 -0.025 0.000 0.754 219 S HN 0.542 nan 8.310 nan 0.000 0.519 220 S N -0.192 115.396 115.700 -0.188 0.000 2.660 220 S HA 0.376 4.846 4.470 0.000 0.000 0.227 220 S C 0.964 175.520 174.600 -0.073 0.000 0.948 220 S CA -0.323 57.813 58.200 -0.107 0.000 0.948 220 S CB -0.064 63.067 63.200 -0.116 0.000 0.779 220 S HN 0.564 nan 8.310 nan 0.000 0.487 221 L N -0.861 120.328 121.223 -0.056 0.000 2.753 221 L HA 0.416 4.757 4.340 0.000 0.000 0.238 221 L C 0.721 177.651 176.870 0.101 0.000 1.028 221 L CA -0.066 54.786 54.840 0.021 0.000 0.966 221 L CB -0.048 42.035 42.059 0.039 0.000 1.681 221 L HN 0.270 nan 8.230 nan 0.000 0.511 222 S N -0.356 115.458 115.700 0.190 0.000 2.503 222 S HA 0.285 4.755 4.470 0.000 0.000 0.301 222 S C 0.024 174.762 174.600 0.230 0.000 1.087 222 S CA -0.557 57.792 58.200 0.248 0.000 1.042 222 S CB 1.573 64.997 63.200 0.373 0.000 1.043 222 S HN 0.101 nan 8.310 nan 0.000 0.489 223 D N 2.369 122.860 120.400 0.152 0.000 2.117 223 D HA -0.018 4.622 4.640 0.000 0.000 0.197 223 D C 0.841 177.225 176.300 0.140 0.000 0.987 223 D CA 1.258 55.332 54.000 0.124 0.000 0.829 223 D CB 0.057 40.908 40.800 0.085 0.000 0.961 223 D HN 0.693 nan 8.370 nan 0.000 0.460 224 R N -0.158 120.415 120.500 0.122 0.000 2.686 224 R HA 0.614 4.954 4.340 0.000 0.000 0.286 224 R C -1.096 175.204 176.300 0.000 0.000 0.969 224 R CA -0.888 55.256 56.100 0.073 0.000 0.898 224 R CB 2.338 32.652 30.300 0.025 0.000 1.183 224 R HN -0.099 nan 8.270 nan 0.000 0.456 225 V N 1.515 121.360 119.914 -0.114 0.000 2.435 225 V HA 0.729 4.850 4.120 0.000 0.000 0.290 225 V C -0.155 175.696 176.094 -0.405 0.000 1.030 225 V CA -0.286 61.740 62.300 -0.457 0.000 0.881 225 V CB 1.503 32.870 31.823 -0.760 0.000 0.983 225 V HN 0.951 nan 8.190 nan 0.000 0.445 226 G N 6.369 114.918 108.800 -0.418 0.000 2.332 226 G HA2 0.637 4.597 3.960 0.000 0.000 0.310 226 G HA3 0.637 4.597 3.960 0.000 0.000 0.310 226 G C -1.105 173.526 174.900 -0.448 0.000 1.123 226 G CA -0.476 44.408 45.100 -0.359 0.000 0.873 226 G HN 0.667 nan 8.290 nan 0.000 0.460 227 I N 0.887 121.180 120.570 -0.461 0.000 2.603 227 I HA 0.582 4.752 4.170 0.000 0.000 0.300 227 I C 0.297 176.094 176.117 -0.533 0.000 1.017 227 I CA -0.732 60.199 61.300 -0.615 0.000 1.098 227 I CB 2.289 39.892 38.000 -0.661 0.000 1.279 227 I HN 0.374 nan 8.210 nan 0.000 0.437 228 R N 4.716 124.815 120.500 -0.667 0.000 2.574 228 R HA 0.763 5.103 4.340 0.000 0.000 0.288 228 R C -1.842 174.168 176.300 -0.483 0.000 1.004 228 R CA -0.920 54.813 56.100 -0.611 0.000 0.895 228 R CB 2.027 31.695 30.300 -1.054 0.000 1.191 228 R HN 0.303 nan 8.270 nan 0.000 0.444 229 L N 0.786 121.943 121.223 -0.109 0.000 2.386 229 L HA 0.576 4.917 4.340 0.000 0.000 0.271 229 L C -0.088 176.939 176.870 0.262 0.000 0.993 229 L CA -0.435 54.469 54.840 0.107 0.000 0.819 229 L CB 1.944 44.040 42.059 0.062 0.000 1.294 229 L HN 0.500 nan 8.230 nan 0.000 0.414 230 S N -0.691 115.184 115.700 0.291 0.000 2.568 230 S HA 0.492 4.962 4.470 0.000 0.000 0.293 230 S C 0.902 175.540 174.600 0.062 0.000 1.089 230 S CA 0.065 58.344 58.200 0.130 0.000 0.945 230 S CB 1.531 64.727 63.200 -0.007 0.000 1.077 230 S HN 0.738 nan 8.310 nan 0.000 0.485 231 S N 2.204 117.906 115.700 0.003 0.000 2.447 231 S HA -0.079 4.391 4.470 0.000 0.000 0.233 231 S C 1.060 175.632 174.600 -0.047 0.000 1.006 231 S CA 1.223 59.407 58.200 -0.027 0.000 0.957 231 S CB -0.484 62.691 63.200 -0.042 0.000 0.773 231 S HN 0.868 nan 8.310 nan 0.000 0.507 232 E N 0.515 120.690 120.200 -0.041 0.000 2.441 232 E HA 0.478 4.828 4.350 0.000 0.000 0.207 232 E C 0.648 177.237 176.600 -0.018 0.000 0.803 232 E CA 0.121 56.492 56.400 -0.048 0.000 1.240 232 E CB -0.031 29.630 29.700 -0.066 0.000 1.233 232 E HN 0.386 nan 8.360 nan 0.000 0.590 233 A N 2.701 125.507 122.820 -0.023 0.000 2.354 233 A HA 0.455 4.775 4.320 0.000 0.000 0.269 233 A C -2.345 175.342 177.584 0.171 0.000 1.109 233 A CA -1.332 50.711 52.037 0.009 0.000 0.800 233 A CB 0.004 18.904 19.000 -0.168 0.000 1.045 233 A HN -0.019 nan 8.150 nan 0.000 0.489 234 P HA 0.195 nan 4.420 nan 0.000 0.272 234 P C -0.223 177.345 177.300 0.447 0.000 1.243 234 P CA 0.308 63.617 63.100 0.348 0.000 0.803 234 P CB 0.421 32.322 31.700 0.335 0.000 0.974 235 A N 1.216 124.287 122.820 0.419 0.000 2.327 235 A HA 0.462 4.782 4.320 0.000 0.000 0.283 235 A C -0.591 176.949 177.584 -0.074 0.000 1.127 235 A CA -0.405 51.690 52.037 0.096 0.000 0.810 235 A CB -0.355 18.557 19.000 -0.147 0.000 1.066 235 A HN 0.595 nan 8.150 nan 0.000 0.492 236 L N 2.822 123.752 121.223 -0.489 0.000 2.298 236 L HA 0.671 5.011 4.340 0.000 0.000 0.284 236 L C -1.776 174.648 176.870 -0.742 0.000 1.013 236 L CA -0.565 53.952 54.840 -0.538 0.000 0.824 236 L CB 0.616 42.330 42.059 -0.576 0.000 1.221 236 L HN 0.658 nan 8.230 nan 0.000 0.418 237 F N 3.632 123.372 119.950 -0.351 0.000 2.449 237 F HA 0.492 5.019 4.527 0.000 0.000 0.342 237 F C 0.139 175.750 175.800 -0.314 0.000 1.127 237 F CA -0.451 57.350 58.000 -0.331 0.000 0.975 237 F CB 1.569 40.459 39.000 -0.184 0.000 1.146 237 F HN 0.422 nan 8.300 nan 0.000 0.444 238 Q N 2.961 122.565 119.800 -0.327 0.000 2.365 238 Q HA 0.558 4.898 4.340 0.000 0.000 0.269 238 Q C -1.872 173.876 176.000 -0.420 0.000 1.061 238 Q CA -0.776 54.860 55.803 -0.279 0.000 0.816 238 Q CB 1.811 30.346 28.738 -0.339 0.000 1.325 238 Q HN 0.607 nan 8.270 nan 0.000 0.446 239 F N 2.280 122.290 119.950 0.100 0.000 2.430 239 F HA 0.246 4.773 4.527 0.000 0.000 0.362 239 F C 0.263 176.146 175.800 0.138 0.000 1.103 239 F CA -0.789 57.284 58.000 0.122 0.000 1.045 239 F CB 1.235 40.338 39.000 0.172 0.000 1.276 239 F HN 0.381 nan 8.300 nan 0.000 0.444 240 D N 2.884 123.405 120.400 0.202 0.000 2.443 240 D HA 0.220 4.860 4.640 0.000 0.000 0.239 240 D C -0.877 175.541 176.300 0.198 0.000 1.136 240 D CA 0.444 54.558 54.000 0.191 0.000 0.879 240 D CB 1.411 42.270 40.800 0.099 0.000 1.195 240 D HN 0.331 nan 8.370 nan 0.000 0.443 241 L N 2.592 123.928 121.223 0.188 0.000 2.409 241 L HA 0.233 4.573 4.340 0.000 0.000 0.262 241 L C 1.124 178.047 176.870 0.089 0.000 0.992 241 L CA -0.539 54.377 54.840 0.125 0.000 0.817 241 L CB 1.657 43.784 42.059 0.114 0.000 1.350 241 L HN 0.310 nan 8.230 nan 0.000 0.411 242 K N 0.839 121.271 120.400 0.054 0.000 2.032 242 K HA -0.229 4.092 4.320 0.000 0.000 0.218 242 K C 1.750 178.363 176.600 0.022 0.000 1.054 242 K CA 2.493 58.799 56.287 0.033 0.000 0.941 242 K CB -0.391 32.117 32.500 0.013 0.000 0.720 242 K HN 0.871 nan 8.250 nan 0.000 0.449 243 S N -0.423 115.273 115.700 -0.008 0.000 2.357 243 S HA -0.005 4.465 4.470 0.000 0.000 0.221 243 S C 1.475 176.053 174.600 -0.036 0.000 1.031 243 S CA 0.799 58.976 58.200 -0.038 0.000 0.982 243 S CB -0.011 63.132 63.200 -0.095 0.000 0.853 243 S HN 0.457 nan 8.310 nan 0.000 0.458 244 G N 0.507 109.282 108.800 -0.041 0.000 3.495 244 G HA2 0.585 4.546 3.960 0.000 0.000 0.178 244 G HA3 0.585 4.546 3.960 0.000 0.000 0.178 244 G C -0.817 174.097 174.900 0.022 0.000 1.262 244 G CA -0.163 44.850 45.100 -0.144 0.000 1.096 244 G HN 0.920 nan 8.290 nan 0.000 0.727 245 F N -1.701 118.285 119.950 0.059 0.000 2.890 245 F HA 0.635 5.162 4.527 0.000 0.000 0.326 245 F C -2.098 173.739 175.800 0.062 0.000 1.143 245 F CA -1.405 56.639 58.000 0.073 0.000 0.906 245 F CB 1.057 40.090 39.000 0.055 0.000 1.303 245 F HN 0.543 nan 8.300 nan 0.000 0.447 246 L N 2.554 124.039 121.223 0.436 0.000 2.341 246 L HA 0.690 5.031 4.340 0.000 0.000 0.278 246 L C -1.499 175.542 176.870 0.284 0.000 1.005 246 L CA -0.444 54.548 54.840 0.254 0.000 0.818 246 L CB 1.839 44.032 42.059 0.223 0.000 1.259 246 L HN 0.936 nan 8.230 nan 0.000 0.418 247 Q N 3.518 123.343 119.800 0.042 0.000 2.284 247 Q HA 0.453 4.793 4.340 0.000 0.000 0.269 247 Q C -2.036 173.744 176.000 -0.367 0.000 1.026 247 Q CA -0.750 54.995 55.803 -0.097 0.000 0.831 247 Q CB 2.017 30.615 28.738 -0.232 0.000 1.322 247 Q HN 0.398 nan 8.270 nan 0.000 0.419 248 F N 1.661 121.510 119.950 -0.168 0.000 2.422 248 F HA 0.537 5.065 4.527 0.000 0.000 0.333 248 F C -0.547 175.090 175.800 -0.273 0.000 1.095 248 F CA -0.944 56.998 58.000 -0.097 0.000 1.038 248 F CB 1.058 40.088 39.000 0.051 0.000 1.156 248 F HN 0.480 nan 8.300 nan 0.000 0.483 249 F N 3.913 124.070 119.950 0.344 0.000 2.451 249 F HA 0.368 4.895 4.527 0.000 0.000 0.367 249 F C -0.502 175.453 175.800 0.259 0.000 1.100 249 F CA -0.708 57.452 58.000 0.266 0.000 1.171 249 F CB 0.920 40.027 39.000 0.178 0.000 1.405 249 F HN 0.165 nan 8.300 nan 0.000 0.482 250 L N 3.163 124.640 121.223 0.424 0.000 2.290 250 L HA 0.742 5.082 4.340 0.000 0.000 0.284 250 L C 0.079 177.183 176.870 0.389 0.000 1.078 250 L CA -0.404 54.631 54.840 0.324 0.000 0.815 250 L CB 0.786 43.003 42.059 0.263 0.000 1.162 250 L HN 0.536 nan 8.230 nan 0.000 0.435 251 A N 7.175 130.153 122.820 0.263 0.000 2.269 251 A HA 0.650 4.970 4.320 0.000 0.000 0.302 251 A C -2.291 175.428 177.584 0.225 0.000 1.266 251 A CA -1.414 50.766 52.037 0.237 0.000 0.894 251 A CB -0.557 18.524 19.000 0.135 0.000 1.147 251 A HN 0.689 nan 8.150 nan 0.000 0.537 252 P HA -0.028 nan 4.420 nan 0.000 0.268 252 P C -0.522 176.776 177.300 -0.003 0.000 1.189 252 P CA 0.397 63.425 63.100 -0.121 0.000 0.771 252 P CB 0.389 31.915 31.700 -0.289 0.000 0.822 253 K N 3.183 123.573 120.400 -0.016 0.000 2.268 253 K HA 0.433 4.753 4.320 0.000 0.000 0.276 253 K C -0.852 175.819 176.600 0.119 0.000 1.080 253 K CA -0.438 55.890 56.287 0.069 0.000 0.910 253 K CB 0.311 32.865 32.500 0.090 0.000 1.163 253 K HN 0.260 nan 8.250 nan 0.000 0.465 254 F N 0.000 119.938 119.950 -0.021 0.000 2.286 254 F HA 0.000 4.527 4.527 0.000 0.000 0.279 254 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 254 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 254 F HN 0.000 nan 8.300 nan 0.000 0.574