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 1hr8_1_H DATA FIRST_RESID 22 DATA SEQUENCE QIPGTRTSKL PNGLTIATEY IPNTSSATVG IFVDAGSRAE NVKNNGTAHF DATA SEQUENCE LQHLAFKGTQ NRPQQGIELE IENIGSHLNA YTSRENTVYY AKSLQEDIPK DATA SEQUENCE AVDILSDILT KSVLDNSAIE RERDVIIRES EEVDKMYDEV VFDHLHEITY DATA SEQUENCE KDQPLGRTIL GPIKNIKSIT RTDLKDYITK NYKGDRMVLA GAGAVDHEKL DATA SEQUENCE VQYAQKYFGH VPKSESPVPL GSPRGPLPVF CRGERFIKEN TLPTTHIAIA DATA SEQUENCE LEGVSWSAPD YFVALATQAI VGNWDRAIGT GTNSPSPLAV AASQNGSLAN DATA SEQUENCE SYMSFSTSYA DSGLWGMYIV TDSNEHNVRL IVNEILKEWK RIKSGKISDA DATA SEQUENCE EVNRAKAQLK AALLLSLDGS TAIVEDIGRQ VVTTGKRLSP EEVFEQVDKI DATA SEQUENCE TKDDIIMWAN YRLQNKPVSM VALGNTSTVP NVSYIEEKLN Q 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 22 Q HA 0.000 nan 4.340 nan 0.000 0.214 22 Q C 0.000 176.008 176.000 0.013 0.000 1.003 22 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 22 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 23 I N 2.602 123.174 120.570 0.002 0.000 2.291 23 I HA 0.378 4.548 4.170 0.000 0.000 0.290 23 I C -2.063 174.059 176.117 0.009 0.000 1.050 23 I CA -1.738 59.562 61.300 0.000 0.000 1.245 23 I CB 0.709 38.698 38.000 -0.019 0.000 1.405 23 I HN 0.367 nan 8.210 nan 0.000 0.478 24 P HA 0.018 nan 4.420 nan 0.000 0.263 24 P C 0.257 177.567 177.300 0.016 0.000 1.168 24 P CA 0.128 63.254 63.100 0.043 0.000 0.759 24 P CB 0.547 32.296 31.700 0.082 0.000 0.782 25 G N 1.155 109.960 108.800 0.008 0.000 2.795 25 G HA2 0.545 4.505 3.960 0.000 0.000 0.267 25 G HA3 0.545 4.505 3.960 0.000 0.000 0.267 25 G C -1.029 173.856 174.900 -0.024 0.000 1.362 25 G CA -0.530 44.562 45.100 -0.012 0.000 1.048 25 G HN 0.385 nan 8.290 nan 0.000 0.547 26 T N 1.748 116.275 114.554 -0.046 0.000 2.756 26 T HA 0.412 4.762 4.350 0.000 0.000 0.290 26 T C 0.008 174.632 174.700 -0.128 0.000 0.985 26 T CA -0.517 61.541 62.100 -0.071 0.000 0.955 26 T CB 0.854 69.684 68.868 -0.063 0.000 0.930 26 T HN 0.277 nan 8.240 nan 0.000 0.451 27 R N 2.599 122.962 120.500 -0.228 0.000 2.390 27 R HA 0.544 4.884 4.340 0.000 0.000 0.291 27 R C -0.154 175.869 176.300 -0.463 0.000 1.070 27 R CA -0.365 55.465 56.100 -0.450 0.000 1.014 27 R CB 0.632 30.425 30.300 -0.844 0.000 1.007 27 R HN 0.513 nan 8.270 nan 0.000 0.466 28 T N 0.517 114.918 114.554 -0.256 0.000 2.900 28 T HA 0.501 4.851 4.350 0.000 0.000 0.295 28 T C -0.578 174.196 174.700 0.123 0.000 1.044 28 T CA -0.541 61.544 62.100 -0.026 0.000 0.995 28 T CB 2.020 70.873 68.868 -0.024 0.000 1.072 28 T HN 0.438 nan 8.240 nan 0.000 0.473 29 S N 1.313 117.123 115.700 0.182 0.000 2.550 29 S HA 0.575 5.045 4.470 0.000 0.000 0.270 29 S C -1.241 173.393 174.600 0.057 0.000 1.145 29 S CA -0.900 57.378 58.200 0.130 0.000 0.852 29 S CB 2.208 65.492 63.200 0.141 0.000 1.119 29 S HN 0.581 nan 8.310 nan 0.000 0.465 30 K N 1.568 121.985 120.400 0.029 0.000 2.345 30 K HA 0.572 4.892 4.320 0.000 0.000 0.255 30 K C -1.329 175.275 176.600 0.006 0.000 0.934 30 K CA -0.719 55.574 56.287 0.010 0.000 0.801 30 K CB 1.023 33.527 32.500 0.006 0.000 1.137 30 K HN 0.343 nan 8.250 nan 0.000 0.424 31 L N 5.516 126.740 121.223 0.002 0.000 2.418 31 L HA 0.260 4.600 4.340 0.000 0.000 0.265 31 L C -1.323 175.551 176.870 0.007 0.000 1.143 31 L CA -1.688 53.156 54.840 0.006 0.000 0.809 31 L CB 0.663 42.732 42.059 0.016 0.000 1.124 31 L HN 0.616 nan 8.230 nan 0.000 0.456 32 P HA -0.187 nan 4.420 nan 0.000 0.217 32 P C 0.467 177.772 177.300 0.008 0.000 1.148 32 P CA 1.359 64.463 63.100 0.007 0.000 0.828 32 P CB -0.098 31.606 31.700 0.007 0.000 0.783 33 N N -0.913 117.794 118.700 0.012 0.000 2.449 33 N HA 0.051 4.791 4.740 0.000 0.000 0.191 33 N C 1.364 176.876 175.510 0.004 0.000 1.161 33 N CA 0.892 53.948 53.050 0.010 0.000 0.863 33 N CB -0.845 37.650 38.487 0.014 0.000 0.980 33 N HN 0.284 nan 8.380 nan 0.000 0.458 34 G N -0.508 108.292 108.800 0.000 0.000 2.232 34 G HA2 -0.260 3.700 3.960 0.000 0.000 0.226 34 G HA3 -0.260 3.700 3.960 0.000 0.000 0.226 34 G C -0.203 174.687 174.900 -0.015 0.000 0.996 34 G CA 0.070 45.166 45.100 -0.005 0.000 0.626 34 G HN 0.480 nan 8.290 nan 0.000 0.509 35 L N 3.115 124.326 121.223 -0.020 0.000 2.499 35 L HA 0.563 4.903 4.340 0.000 0.000 0.273 35 L C 0.516 177.362 176.870 -0.040 0.000 1.195 35 L CA 0.869 55.682 54.840 -0.046 0.000 0.882 35 L CB 0.629 42.651 42.059 -0.062 0.000 1.133 35 L HN 0.199 nan 8.230 nan 0.000 0.483 36 T N 6.307 120.830 114.554 -0.051 0.000 2.829 36 T HA 0.551 4.901 4.350 0.000 0.000 0.282 36 T C -0.246 174.434 174.700 -0.034 0.000 0.990 36 T CA -0.359 61.721 62.100 -0.034 0.000 1.028 36 T CB 1.095 69.939 68.868 -0.040 0.000 0.951 36 T HN 0.324 nan 8.240 nan 0.000 0.460 37 I N 2.740 123.318 120.570 0.012 0.000 2.390 37 I HA 0.546 4.716 4.170 0.000 0.000 0.283 37 I C 0.092 176.296 176.117 0.146 0.000 1.016 37 I CA -1.094 60.234 61.300 0.048 0.000 1.151 37 I CB 0.433 38.446 38.000 0.021 0.000 1.293 37 I HN 0.692 nan 8.210 nan 0.000 0.458 38 A N 4.573 127.437 122.820 0.072 0.000 2.318 38 A HA 0.869 5.189 4.320 0.000 0.000 0.324 38 A C -0.169 177.450 177.584 0.059 0.000 1.170 38 A CA -0.425 51.635 52.037 0.038 0.000 0.810 38 A CB 1.335 20.301 19.000 -0.058 0.000 1.198 38 A HN 0.602 nan 8.150 nan 0.000 0.484 39 T N 1.298 115.876 114.554 0.039 0.000 2.933 39 T HA 0.495 4.846 4.350 0.000 0.000 0.305 39 T C -1.315 173.398 174.700 0.021 0.000 1.092 39 T CA -0.376 61.771 62.100 0.077 0.000 1.008 39 T CB 1.469 70.495 68.868 0.263 0.000 1.102 39 T HN 0.710 nan 8.240 nan 0.000 0.469 40 E N 2.395 122.625 120.200 0.050 0.000 2.244 40 E HA 0.303 4.653 4.350 0.000 0.000 0.260 40 E C -1.561 175.097 176.600 0.098 0.000 0.884 40 E CA -0.668 55.763 56.400 0.051 0.000 0.777 40 E CB 1.245 30.952 29.700 0.012 0.000 1.197 40 E HN 0.633 nan 8.360 nan 0.000 0.416 41 Y N 5.564 125.871 120.300 0.011 0.000 2.346 41 Y HA 0.285 4.835 4.550 0.000 0.000 0.330 41 Y C -0.630 175.279 175.900 0.015 0.000 1.178 41 Y CA -0.203 57.910 58.100 0.022 0.000 1.331 41 Y CB 0.574 39.048 38.460 0.024 0.000 1.253 41 Y HN 0.376 nan 8.280 nan 0.000 0.529 42 I N 8.509 128.617 120.570 -0.770 0.000 2.411 42 I HA 0.283 4.453 4.170 0.000 0.000 0.284 42 I C -2.535 173.046 176.117 -0.894 0.000 1.012 42 I CA -2.162 58.793 61.300 -0.576 0.000 1.119 42 I CB 1.401 39.225 38.000 -0.293 0.000 1.261 42 I HN 0.501 nan 8.210 nan 0.000 0.448 43 P HA 0.101 nan 4.420 nan 0.000 0.269 43 P C -0.182 177.025 177.300 -0.155 0.000 1.215 43 P CA 0.156 63.095 63.100 -0.268 0.000 0.780 43 P CB 0.249 31.959 31.700 0.016 0.000 0.898 44 N N -1.487 117.186 118.700 -0.045 0.000 2.738 44 N HA -0.124 4.616 4.740 0.000 0.000 0.249 44 N C -0.600 174.883 175.510 -0.045 0.000 1.047 44 N CA 0.595 53.633 53.050 -0.021 0.000 0.707 44 N CB -1.274 37.204 38.487 -0.014 0.000 0.937 44 N HN 0.639 nan 8.380 nan 0.000 0.545 45 T N -4.492 110.027 114.554 -0.059 0.000 2.883 45 T HA 0.651 5.001 4.350 0.000 0.000 0.296 45 T C 0.316 175.014 174.700 -0.004 0.000 1.117 45 T CA -0.667 61.405 62.100 -0.047 0.000 1.006 45 T CB 2.287 71.098 68.868 -0.095 0.000 1.191 45 T HN -0.081 nan 8.240 nan 0.000 0.508 46 S N 0.438 116.144 115.700 0.009 0.000 2.960 46 S HA 0.436 4.906 4.470 0.000 0.000 0.256 46 S C 0.153 174.772 174.600 0.031 0.000 1.017 46 S CA -0.268 57.949 58.200 0.029 0.000 1.144 46 S CB 0.088 63.305 63.200 0.028 0.000 1.109 46 S HN 1.123 nan 8.310 nan 0.000 0.638 47 S N 0.660 116.376 115.700 0.026 0.000 2.651 47 S HA 0.989 5.459 4.470 0.000 0.000 0.279 47 S C -0.700 173.922 174.600 0.036 0.000 1.148 47 S CA -0.531 57.691 58.200 0.036 0.000 0.837 47 S CB 2.030 65.255 63.200 0.042 0.000 1.138 47 S HN 0.513 nan 8.310 nan 0.000 0.478 48 A N 0.286 123.138 122.820 0.053 0.000 2.536 48 A HA 0.866 5.186 4.320 0.000 0.000 0.293 48 A C -1.003 176.633 177.584 0.087 0.000 1.119 48 A CA -0.804 51.269 52.037 0.060 0.000 0.654 48 A CB 1.076 20.115 19.000 0.065 0.000 1.291 48 A HN 0.942 nan 8.150 nan 0.000 0.439 49 T N 0.458 115.069 114.554 0.096 0.000 2.861 49 T HA 0.627 4.977 4.350 0.000 0.000 0.287 49 T C -1.175 173.612 174.700 0.145 0.000 1.003 49 T CA -0.333 61.849 62.100 0.138 0.000 0.977 49 T CB 1.413 70.359 68.868 0.129 0.000 0.996 49 T HN 0.913 nan 8.240 nan 0.000 0.448 50 V N 1.820 121.840 119.914 0.178 0.000 2.588 50 V HA 0.921 5.041 4.120 0.000 0.000 0.304 50 V C 0.259 176.495 176.094 0.236 0.000 1.042 50 V CA -0.696 61.710 62.300 0.177 0.000 0.877 50 V CB 1.999 33.903 31.823 0.134 0.000 0.996 50 V HN 1.081 nan 8.190 nan 0.000 0.425 51 G N 2.954 111.917 108.800 0.272 0.000 2.682 51 G HA2 0.673 4.633 3.960 0.000 0.000 0.300 51 G HA3 0.673 4.633 3.960 0.000 0.000 0.300 51 G C -1.904 173.162 174.900 0.277 0.000 1.391 51 G CA -0.649 44.623 45.100 0.286 0.000 0.990 51 G HN 0.562 nan 8.290 nan 0.000 0.501 52 I N 1.172 121.799 120.570 0.094 0.000 2.321 52 I HA 0.706 4.877 4.170 0.000 0.000 0.291 52 I C -1.471 174.621 176.117 -0.041 0.000 0.998 52 I CA -1.864 59.461 61.300 0.042 0.000 1.227 52 I CB 0.494 38.475 38.000 -0.031 0.000 1.368 52 I HN 0.216 nan 8.210 nan 0.000 0.466 53 F N 6.697 126.586 119.950 -0.102 0.000 2.444 53 F HA 0.581 5.108 4.527 0.000 0.000 0.342 53 F C -0.197 175.538 175.800 -0.109 0.000 1.121 53 F CA -0.798 57.145 58.000 -0.095 0.000 0.997 53 F CB 1.668 40.615 39.000 -0.088 0.000 1.130 53 F HN 0.049 nan 8.300 nan 0.000 0.454 54 V N 2.106 122.034 119.914 0.024 0.000 2.444 54 V HA 0.192 4.312 4.120 0.000 0.000 0.294 54 V C -0.502 175.614 176.094 0.037 0.000 1.022 54 V CA -0.979 61.304 62.300 -0.029 0.000 0.850 54 V CB 1.763 33.480 31.823 -0.178 0.000 0.992 54 V HN 0.624 nan 8.190 nan 0.000 0.426 55 D N 4.169 124.594 120.400 0.041 0.000 2.489 55 D HA 0.465 5.105 4.640 0.000 0.000 0.237 55 D C 0.398 176.745 176.300 0.079 0.000 1.212 55 D CA 0.803 54.843 54.000 0.066 0.000 1.058 55 D CB 0.650 41.477 40.800 0.046 0.000 1.098 55 D HN 0.663 nan 8.370 nan 0.000 0.509 56 A N 2.406 125.302 122.820 0.126 0.000 2.017 56 A HA 0.795 5.115 4.320 0.000 0.000 0.194 56 A C 1.218 178.943 177.584 0.235 0.000 1.985 56 A CA 0.363 52.511 52.037 0.185 0.000 1.584 56 A CB -0.422 18.771 19.000 0.321 0.000 1.244 56 A HN 1.034 nan 8.150 nan 0.000 0.587 57 G N -0.697 108.285 108.800 0.304 0.000 2.907 57 G HA2 -0.070 3.890 3.960 0.000 0.000 0.242 57 G HA3 -0.070 3.890 3.960 0.000 0.000 0.242 57 G C 0.901 175.955 174.900 0.256 0.000 1.448 57 G CA 0.861 46.109 45.100 0.248 0.000 0.911 57 G HN 1.957 nan 8.290 nan 0.000 0.553 58 S N -0.455 115.347 115.700 0.171 0.000 2.442 58 S HA -0.181 4.289 4.470 0.000 0.000 0.236 58 S C 2.075 176.741 174.600 0.109 0.000 1.007 58 S CA 1.694 59.976 58.200 0.137 0.000 0.965 58 S CB -0.235 63.011 63.200 0.075 0.000 0.773 58 S HN 1.328 nan 8.310 nan 0.000 0.504 59 R N 0.975 121.521 120.500 0.076 0.000 2.339 59 R HA 0.333 4.673 4.340 0.000 0.000 0.199 59 R C 1.636 177.967 176.300 0.052 0.000 1.018 59 R CA 0.817 56.931 56.100 0.022 0.000 1.036 59 R CB -0.412 29.865 30.300 -0.038 0.000 0.899 59 R HN 0.428 nan 8.270 nan 0.000 0.473 60 A N 0.624 123.513 122.820 0.114 0.000 2.348 60 A HA 0.148 4.468 4.320 0.000 0.000 0.224 60 A C -0.026 177.636 177.584 0.130 0.000 1.227 60 A CA -0.330 51.759 52.037 0.086 0.000 0.885 60 A CB 0.119 19.146 19.000 0.045 0.000 0.933 60 A HN 0.460 nan 8.150 nan 0.000 0.506 61 E N 0.344 120.660 120.200 0.194 0.000 2.330 61 E HA 0.419 4.769 4.350 0.000 0.000 0.256 61 E C -0.592 176.069 176.600 0.100 0.000 1.146 61 E CA -0.697 55.819 56.400 0.195 0.000 0.945 61 E CB 0.460 30.278 29.700 0.196 0.000 1.182 61 E HN 0.590 nan 8.360 nan 0.000 0.480 62 N N -2.065 116.686 118.700 0.084 0.000 2.966 62 N HA 0.185 4.925 4.740 0.000 0.000 0.314 62 N C 0.348 175.885 175.510 0.046 0.000 1.397 62 N CA -0.744 52.337 53.050 0.053 0.000 0.776 62 N CB 0.282 38.795 38.487 0.043 0.000 1.576 62 N HN 0.159 nan 8.380 nan 0.000 0.592 63 V N -0.369 119.566 119.914 0.034 0.000 2.332 63 V HA -0.164 3.957 4.120 0.000 0.000 0.248 63 V C 1.655 177.765 176.094 0.027 0.000 1.055 63 V CA 1.586 63.903 62.300 0.028 0.000 1.038 63 V CB -0.687 31.150 31.823 0.023 0.000 0.651 63 V HN 0.616 nan 8.190 nan 0.000 0.450 64 K N -0.180 120.236 120.400 0.025 0.000 2.379 64 K HA 0.079 4.399 4.320 0.000 0.000 0.194 64 K C 1.734 178.346 176.600 0.022 0.000 1.031 64 K CA 0.365 56.663 56.287 0.020 0.000 1.037 64 K CB -0.322 32.187 32.500 0.014 0.000 0.824 64 K HN 0.385 nan 8.250 nan 0.000 0.516 65 N N 1.668 120.390 118.700 0.036 0.000 2.368 65 N HA -0.083 4.657 4.740 0.000 0.000 0.176 65 N C 0.137 175.678 175.510 0.051 0.000 1.021 65 N CA 0.092 53.172 53.050 0.050 0.000 0.888 65 N CB -0.152 38.386 38.487 0.086 0.000 0.995 65 N HN 0.201 nan 8.380 nan 0.000 0.437 66 N N -0.251 118.481 118.700 0.053 0.000 2.034 66 N HA -0.099 4.641 4.740 0.000 0.000 0.293 66 N C 0.559 176.101 175.510 0.054 0.000 1.336 66 N CA 0.918 54.000 53.050 0.052 0.000 0.819 66 N CB -0.105 38.406 38.487 0.039 0.000 1.071 66 N HN 0.496 nan 8.380 nan 0.000 0.495 67 G N 1.823 110.661 108.800 0.063 0.000 2.231 67 G HA2 -0.254 3.706 3.960 0.000 0.000 0.206 67 G HA3 -0.254 3.706 3.960 0.000 0.000 0.206 67 G C 0.960 175.936 174.900 0.126 0.000 0.996 67 G CA 0.303 45.467 45.100 0.106 0.000 0.645 67 G HN 0.582 nan 8.290 nan 0.000 0.498 68 T N 1.552 116.108 114.554 0.004 0.000 2.622 68 T HA 0.060 4.410 4.350 0.000 0.000 0.266 68 T C 2.807 177.373 174.700 -0.224 0.000 1.047 68 T CA 2.938 64.966 62.100 -0.119 0.000 1.159 68 T CB -0.655 68.072 68.868 -0.235 0.000 0.863 68 T HN 1.296 nan 8.240 nan 0.000 0.422 69 A N 1.458 123.976 122.820 -0.504 0.000 1.927 69 A HA -0.288 4.032 4.320 0.000 0.000 0.220 69 A C 2.157 179.752 177.584 0.018 0.000 1.185 69 A CA 2.331 54.133 52.037 -0.392 0.000 0.639 69 A CB -1.117 17.792 19.000 -0.152 0.000 0.820 69 A HN 0.781 nan 8.150 nan 0.000 0.451 70 H N -2.489 116.595 119.070 0.023 0.000 2.357 70 H HA -0.129 4.427 4.556 0.000 0.000 0.301 70 H C 1.989 177.428 175.328 0.184 0.000 1.082 70 H CA 1.761 57.871 56.048 0.104 0.000 1.342 70 H CB -0.297 29.512 29.762 0.078 0.000 1.389 70 H HN 0.439 nan 8.280 nan 0.000 0.511 71 F N 1.463 121.361 119.950 -0.086 0.000 2.126 71 F HA -0.203 4.324 4.527 0.000 0.000 0.299 71 F C 2.617 178.388 175.800 -0.048 0.000 1.096 71 F CA 1.078 59.002 58.000 -0.127 0.000 1.255 71 F CB -0.620 38.337 39.000 -0.073 0.000 0.997 71 F HN 0.105 nan 8.300 nan 0.000 0.479 72 L N -0.272 121.093 121.223 0.236 0.000 2.012 72 L HA -0.304 4.036 4.340 0.000 0.000 0.210 72 L C 2.646 179.669 176.870 0.255 0.000 1.073 72 L CA 1.970 56.934 54.840 0.207 0.000 0.748 72 L CB -0.839 41.301 42.059 0.135 0.000 0.891 72 L HN 0.252 nan 8.230 nan 0.000 0.431 73 Q N -0.661 119.277 119.800 0.231 0.000 2.096 73 Q HA -0.290 4.050 4.340 0.000 0.000 0.208 73 Q C 2.179 178.325 176.000 0.243 0.000 0.993 73 Q CA 1.922 57.876 55.803 0.250 0.000 0.862 73 Q CB -0.178 28.578 28.738 0.030 0.000 0.915 73 Q HN 0.593 nan 8.270 nan 0.000 0.416 74 H N -0.515 118.548 119.070 -0.012 0.000 2.321 74 H HA -0.135 4.421 4.556 0.000 0.000 0.300 74 H C 2.145 177.554 175.328 0.136 0.000 1.087 74 H CA 1.494 57.525 56.048 -0.029 0.000 1.319 74 H CB 0.171 29.764 29.762 -0.282 0.000 1.379 74 H HN 0.249 nan 8.280 nan 0.000 0.501 75 L N 0.741 122.122 121.223 0.263 0.000 2.201 75 L HA -0.063 4.278 4.340 0.000 0.000 0.212 75 L C 2.745 179.723 176.870 0.180 0.000 1.105 75 L CA 1.262 56.233 54.840 0.219 0.000 0.775 75 L CB -1.114 41.079 42.059 0.224 0.000 0.913 75 L HN 0.186 nan 8.230 nan 0.000 0.440 76 A N -1.319 121.613 122.820 0.188 0.000 2.084 76 A HA -0.211 4.109 4.320 0.000 0.000 0.221 76 A C 1.891 179.402 177.584 -0.122 0.000 1.161 76 A CA 1.555 53.599 52.037 0.011 0.000 0.653 76 A CB -0.858 18.136 19.000 -0.009 0.000 0.802 76 A HN 0.389 nan 8.150 nan 0.000 0.457 77 F N -0.758 119.216 119.950 0.040 0.000 2.765 77 F HA 0.152 4.679 4.527 0.000 0.000 0.302 77 F C 1.624 177.427 175.800 0.004 0.000 1.111 77 F CA 0.441 58.446 58.000 0.009 0.000 1.359 77 F CB 0.480 39.474 39.000 -0.011 0.000 1.097 77 F HN -0.020 nan 8.300 nan 0.000 0.577 78 K N 0.413 120.907 120.400 0.157 0.000 2.444 78 K HA 0.390 4.711 4.320 0.000 0.000 0.193 78 K C 0.752 177.383 176.600 0.052 0.000 1.024 78 K CA 0.536 56.884 56.287 0.101 0.000 1.077 78 K CB -0.030 32.530 32.500 0.099 0.000 0.833 78 K HN 0.237 nan 8.250 nan 0.000 0.517 79 G N 0.830 109.643 108.800 0.023 0.000 2.326 79 G HA2 -0.006 3.954 3.960 0.000 0.000 0.478 79 G HA3 -0.006 3.954 3.960 0.000 0.000 0.478 79 G C -0.601 174.285 174.900 -0.024 0.000 1.551 79 G CA -0.497 44.601 45.100 -0.003 0.000 0.946 79 G HN 0.067 nan 8.290 nan 0.000 0.671 80 T N -1.611 112.919 114.554 -0.039 0.000 2.910 80 T HA 0.611 4.961 4.350 0.000 0.000 0.287 80 T C 1.138 175.814 174.700 -0.040 0.000 1.050 80 T CA -0.185 61.885 62.100 -0.049 0.000 1.011 80 T CB 1.878 70.699 68.868 -0.078 0.000 1.195 80 T HN 0.588 nan 8.240 nan 0.000 0.540 81 Q N 0.141 119.915 119.800 -0.042 0.000 2.439 81 Q HA -0.005 4.335 4.340 0.000 0.000 0.211 81 Q C 1.219 177.196 176.000 -0.039 0.000 0.978 81 Q CA 0.951 56.732 55.803 -0.037 0.000 0.897 81 Q CB -0.132 28.583 28.738 -0.039 0.000 0.956 81 Q HN 0.522 nan 8.270 nan 0.000 0.483 82 N N -0.095 118.576 118.700 -0.047 0.000 2.317 82 N HA 0.119 4.859 4.740 0.000 0.000 0.199 82 N C -0.276 175.210 175.510 -0.041 0.000 1.145 82 N CA 0.255 53.278 53.050 -0.044 0.000 0.882 82 N CB 0.932 39.388 38.487 -0.053 0.000 1.113 82 N HN 0.060 nan 8.380 nan 0.000 0.486 83 R N 1.217 121.690 120.500 -0.045 0.000 2.538 83 R HA 0.381 4.721 4.340 0.000 0.000 0.292 83 R C -2.698 173.583 176.300 -0.031 0.000 1.008 83 R CA -1.384 54.692 56.100 -0.041 0.000 0.896 83 R CB 2.740 33.007 30.300 -0.054 0.000 1.187 83 R HN -0.017 nan 8.270 nan 0.000 0.440 84 P HA -0.018 nan 4.420 nan 0.000 0.274 84 P C -0.068 177.230 177.300 -0.003 0.000 1.246 84 P CA -0.293 62.801 63.100 -0.009 0.000 0.795 84 P CB 1.076 32.773 31.700 -0.006 0.000 1.006 85 Q N 0.585 120.391 119.800 0.011 0.000 1.967 85 Q HA -0.278 4.062 4.340 0.000 0.000 0.210 85 Q C 2.103 178.117 176.000 0.023 0.000 1.005 85 Q CA 1.984 57.804 55.803 0.027 0.000 0.862 85 Q CB -0.465 28.298 28.738 0.041 0.000 0.939 85 Q HN 0.450 nan 8.270 nan 0.000 0.417 86 Q N -0.667 119.142 119.800 0.016 0.000 2.368 86 Q HA -0.151 4.189 4.340 0.000 0.000 0.210 86 Q C 1.721 177.723 176.000 0.002 0.000 0.982 86 Q CA 1.305 57.114 55.803 0.010 0.000 0.884 86 Q CB -0.236 28.505 28.738 0.006 0.000 0.933 86 Q HN 0.582 nan 8.270 nan 0.000 0.460 87 G N 0.859 109.657 108.800 -0.003 0.000 2.394 87 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 87 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 87 G C 1.425 176.314 174.900 -0.018 0.000 1.165 87 G CA 0.597 45.689 45.100 -0.013 0.000 0.784 87 G HN 0.339 nan 8.290 nan 0.000 0.535 88 I N 0.781 121.341 120.570 -0.016 0.000 2.142 88 I HA -0.165 4.005 4.170 0.000 0.000 0.240 88 I C 2.782 178.895 176.117 -0.006 0.000 1.078 88 I CA 1.413 62.700 61.300 -0.022 0.000 1.343 88 I CB -0.413 37.576 38.000 -0.018 0.000 1.046 88 I HN 0.264 nan 8.210 nan 0.000 0.405 89 E N 0.849 121.059 120.200 0.016 0.000 2.021 89 E HA -0.271 4.079 4.350 0.000 0.000 0.200 89 E C 2.280 178.874 176.600 -0.009 0.000 1.015 89 E CA 1.307 57.716 56.400 0.015 0.000 0.824 89 E CB -0.361 29.351 29.700 0.020 0.000 0.762 89 E HN 0.342 nan 8.360 nan 0.000 0.454 90 L N 1.407 122.623 121.223 -0.011 0.000 2.079 90 L HA -0.210 4.130 4.340 0.000 0.000 0.210 90 L C 2.290 179.143 176.870 -0.028 0.000 1.081 90 L CA 1.807 56.636 54.840 -0.019 0.000 0.752 90 L CB -0.622 41.428 42.059 -0.015 0.000 0.896 90 L HN 0.243 nan 8.230 nan 0.000 0.433 91 E N -0.547 119.635 120.200 -0.031 0.000 2.072 91 E HA -0.221 4.129 4.350 0.000 0.000 0.191 91 E C 2.243 178.812 176.600 -0.051 0.000 0.985 91 E CA 0.877 57.253 56.400 -0.040 0.000 0.801 91 E CB 0.185 29.858 29.700 -0.045 0.000 0.750 91 E HN 0.343 nan 8.360 nan 0.000 0.452 92 I N 1.562 122.100 120.570 -0.052 0.000 2.202 92 I HA -0.226 3.944 4.170 0.000 0.000 0.242 92 I C 2.160 178.221 176.117 -0.094 0.000 1.091 92 I CA 1.448 62.706 61.300 -0.071 0.000 1.368 92 I CB -1.066 36.901 38.000 -0.055 0.000 1.058 92 I HN 0.202 nan 8.210 nan 0.000 0.410 93 E N 0.508 120.662 120.200 -0.078 0.000 2.265 93 E HA -0.193 4.157 4.350 0.000 0.000 0.196 93 E C 1.632 178.190 176.600 -0.070 0.000 0.996 93 E CA 0.635 56.984 56.400 -0.085 0.000 0.832 93 E CB -0.075 29.593 29.700 -0.053 0.000 0.756 93 E HN 0.482 nan 8.360 nan 0.000 0.491 94 N N 0.850 119.517 118.700 -0.055 0.000 2.409 94 N HA -0.059 4.681 4.740 0.000 0.000 0.179 94 N C 1.781 177.263 175.510 -0.046 0.000 1.032 94 N CA 0.673 53.697 53.050 -0.043 0.000 0.898 94 N CB 0.135 38.603 38.487 -0.033 0.000 0.971 94 N HN 0.363 nan 8.380 nan 0.000 0.441 95 I N -3.936 116.599 120.570 -0.058 0.000 3.904 95 I HA 0.411 4.581 4.170 0.000 0.000 0.333 95 I C 0.732 176.807 176.117 -0.070 0.000 1.361 95 I CA -0.235 61.033 61.300 -0.053 0.000 1.116 95 I CB -0.183 37.786 38.000 -0.051 0.000 1.028 95 I HN -0.120 nan 8.210 nan 0.000 0.398 96 G N 1.870 110.610 108.800 -0.100 0.000 2.323 96 G HA2 -0.249 3.711 3.960 0.000 0.000 0.292 96 G HA3 -0.249 3.711 3.960 0.000 0.000 0.292 96 G C 0.055 174.815 174.900 -0.232 0.000 1.040 96 G CA 0.557 45.568 45.100 -0.148 0.000 0.942 96 G HN 0.517 nan 8.290 nan 0.000 0.506 97 S N -0.491 115.055 115.700 -0.256 0.000 2.758 97 S HA 0.840 5.310 4.470 0.000 0.000 0.292 97 S C -0.091 174.224 174.600 -0.476 0.000 1.131 97 S CA -0.739 57.322 58.200 -0.232 0.000 0.997 97 S CB 1.144 64.285 63.200 -0.098 0.000 1.111 97 S HN 0.447 nan 8.310 nan 0.000 0.552 98 H N -0.049 119.025 119.070 0.007 0.000 2.806 98 H HA 0.550 5.106 4.556 0.000 0.000 0.367 98 H C -1.513 173.795 175.328 -0.033 0.000 1.136 98 H CA -0.596 55.450 56.048 -0.003 0.000 1.178 98 H CB 1.745 31.516 29.762 0.015 0.000 1.718 98 H HN 0.235 nan 8.280 nan 0.000 0.540 99 L N 2.897 124.159 121.223 0.064 0.000 2.381 99 L HA 0.441 4.781 4.340 0.000 0.000 0.274 99 L C -0.742 176.096 176.870 -0.054 0.000 0.988 99 L CA -0.270 54.569 54.840 -0.001 0.000 0.824 99 L CB 1.326 43.444 42.059 0.098 0.000 1.263 99 L HN 0.612 nan 8.230 nan 0.000 0.410 100 N N 2.455 120.951 118.700 -0.340 0.000 2.732 100 N HA 0.910 5.650 4.740 0.000 0.000 0.259 100 N C -1.863 173.462 175.510 -0.309 0.000 1.402 100 N CA -0.192 52.649 53.050 -0.348 0.000 0.829 100 N CB 2.625 40.813 38.487 -0.499 0.000 1.495 100 N HN 0.741 nan 8.380 nan 0.000 0.511 101 A N 0.434 123.205 122.820 -0.081 0.000 2.612 101 A HA 0.712 5.032 4.320 0.000 0.000 0.293 101 A C -2.137 175.431 177.584 -0.028 0.000 1.075 101 A CA -0.527 51.407 52.037 -0.171 0.000 0.680 101 A CB 1.221 20.014 19.000 -0.345 0.000 1.279 101 A HN 0.677 nan 8.150 nan 0.000 0.411 102 Y N -2.090 118.099 120.300 -0.185 0.000 2.624 102 Y HA 0.836 5.386 4.550 0.000 0.000 0.334 102 Y C -0.709 175.135 175.900 -0.094 0.000 1.155 102 Y CA -0.893 57.152 58.100 -0.091 0.000 1.046 102 Y CB 1.048 39.498 38.460 -0.016 0.000 1.316 102 Y HN 0.571 nan 8.280 nan 0.000 0.457 103 T N 2.344 117.024 114.554 0.211 0.000 2.886 103 T HA 0.671 5.021 4.350 0.000 0.000 0.292 103 T C -0.668 174.168 174.700 0.225 0.000 1.012 103 T CA -0.591 61.607 62.100 0.164 0.000 0.982 103 T CB 1.410 70.377 68.868 0.167 0.000 1.018 103 T HN 0.956 nan 8.240 nan 0.000 0.451 104 S N 2.221 118.054 115.700 0.223 0.000 2.806 104 S HA 0.533 5.003 4.470 0.000 0.000 0.315 104 S C 0.915 175.619 174.600 0.173 0.000 1.127 104 S CA -1.130 57.194 58.200 0.206 0.000 0.918 104 S CB 1.595 64.958 63.200 0.272 0.000 1.240 104 S HN 0.600 nan 8.310 nan 0.000 0.552 105 R N 0.323 120.925 120.500 0.170 0.000 2.148 105 R HA 0.040 4.380 4.340 0.000 0.000 0.227 105 R C 1.652 178.031 176.300 0.131 0.000 1.103 105 R CA 1.443 57.609 56.100 0.111 0.000 0.983 105 R CB -0.182 30.143 30.300 0.042 0.000 0.874 105 R HN 0.723 nan 8.270 nan 0.000 0.451 106 E N -0.240 120.091 120.200 0.220 0.000 2.251 106 E HA 0.015 4.365 4.350 0.000 0.000 0.194 106 E C -0.254 176.458 176.600 0.187 0.000 0.964 106 E CA 0.430 56.961 56.400 0.218 0.000 0.868 106 E CB 0.379 30.280 29.700 0.335 0.000 0.828 106 E HN 0.377 nan 8.360 nan 0.000 0.481 107 N N -1.105 117.710 118.700 0.190 0.000 2.972 107 N HA 0.295 5.035 4.740 0.000 0.000 0.262 107 N C -1.390 174.177 175.510 0.094 0.000 1.478 107 N CA -0.726 52.410 53.050 0.144 0.000 0.841 107 N CB 1.586 40.151 38.487 0.130 0.000 1.512 107 N HN -0.283 nan 8.380 nan 0.000 0.548 108 T N 0.178 114.747 114.554 0.026 0.000 2.824 108 T HA 0.678 5.028 4.350 0.000 0.000 0.282 108 T C -1.071 173.457 174.700 -0.287 0.000 0.993 108 T CA -0.565 61.490 62.100 -0.075 0.000 0.967 108 T CB 1.266 70.210 68.868 0.128 0.000 0.960 108 T HN 0.283 nan 8.240 nan 0.000 0.441 109 V N 3.432 122.944 119.914 -0.669 0.000 2.638 109 V HA 0.546 4.666 4.120 0.000 0.000 0.306 109 V C -1.563 174.082 176.094 -0.747 0.000 1.052 109 V CA -0.983 60.793 62.300 -0.873 0.000 0.885 109 V CB 1.566 32.440 31.823 -1.582 0.000 0.999 109 V HN 0.854 nan 8.190 nan 0.000 0.424 110 Y N 4.753 124.853 120.300 -0.334 0.000 2.391 110 Y HA 0.769 5.319 4.550 0.000 0.000 0.341 110 Y C -0.337 175.537 175.900 -0.043 0.000 0.965 110 Y CA -0.834 57.176 58.100 -0.150 0.000 1.067 110 Y CB 1.969 40.350 38.460 -0.131 0.000 1.199 110 Y HN 0.753 nan 8.280 nan 0.000 0.450 111 Y N 0.168 120.477 120.300 0.015 0.000 2.625 111 Y HA 0.981 5.531 4.550 0.000 0.000 0.338 111 Y C -1.539 174.413 175.900 0.086 0.000 1.123 111 Y CA -1.995 56.127 58.100 0.036 0.000 1.046 111 Y CB 1.212 39.678 38.460 0.011 0.000 1.299 111 Y HN 0.673 nan 8.280 nan 0.000 0.464 112 A N 1.908 124.851 122.820 0.205 0.000 2.515 112 A HA 0.789 5.109 4.320 0.000 0.000 0.298 112 A C -1.631 176.079 177.584 0.210 0.000 1.059 112 A CA -1.235 50.874 52.037 0.120 0.000 0.698 112 A CB 1.741 20.774 19.000 0.055 0.000 1.289 112 A HN 0.702 nan 8.150 nan 0.000 0.404 113 K N 1.015 121.533 120.400 0.197 0.000 2.292 113 K HA 0.744 5.064 4.320 0.000 0.000 0.257 113 K C -0.642 176.044 176.600 0.143 0.000 0.940 113 K CA -0.309 56.098 56.287 0.200 0.000 0.811 113 K CB 1.970 34.620 32.500 0.250 0.000 1.120 113 K HN 0.960 nan 8.250 nan 0.000 0.428 114 S N 1.350 117.110 115.700 0.100 0.000 2.611 114 S HA 0.439 4.910 4.470 0.000 0.000 0.268 114 S C -1.022 173.605 174.600 0.045 0.000 1.156 114 S CA -1.093 57.138 58.200 0.053 0.000 0.817 114 S CB 0.399 63.607 63.200 0.013 0.000 1.122 114 S HN 0.258 nan 8.310 nan 0.000 0.466 115 L N 2.511 123.749 121.223 0.026 0.000 2.467 115 L HA 0.255 4.595 4.340 0.000 0.000 0.270 115 L C 2.432 179.316 176.870 0.023 0.000 1.205 115 L CA 0.115 54.970 54.840 0.026 0.000 0.828 115 L CB 0.022 42.091 42.059 0.016 0.000 1.101 115 L HN 0.971 nan 8.230 nan 0.000 0.479 116 Q N 0.594 120.413 119.800 0.033 0.000 2.197 116 Q HA -0.271 4.069 4.340 0.000 0.000 0.207 116 Q C 1.136 177.151 176.000 0.024 0.000 0.984 116 Q CA 2.085 57.912 55.803 0.040 0.000 0.869 116 Q CB -0.311 28.462 28.738 0.059 0.000 0.906 116 Q HN 0.769 nan 8.270 nan 0.000 0.426 117 E N 1.643 121.854 120.200 0.018 0.000 2.118 117 E HA -0.161 4.189 4.350 0.000 0.000 0.195 117 E C 1.071 177.658 176.600 -0.020 0.000 0.992 117 E CA 1.494 57.898 56.400 0.007 0.000 0.804 117 E CB -0.016 29.689 29.700 0.008 0.000 0.741 117 E HN 0.502 nan 8.360 nan 0.000 0.458 118 D N 0.121 120.504 120.400 -0.028 0.000 2.325 118 D HA 0.006 4.646 4.640 0.000 0.000 0.225 118 D C 1.340 177.588 176.300 -0.086 0.000 1.096 118 D CA 0.057 54.023 54.000 -0.057 0.000 0.844 118 D CB 0.204 40.976 40.800 -0.046 0.000 0.925 118 D HN 0.119 nan 8.370 nan 0.000 0.513 119 I N 2.275 122.796 120.570 -0.081 0.000 2.118 119 I HA -0.198 3.972 4.170 0.000 0.000 0.241 119 I C -0.341 175.643 176.117 -0.221 0.000 1.070 119 I CA 1.420 62.662 61.300 -0.097 0.000 1.327 119 I CB -2.501 35.468 38.000 -0.052 0.000 1.034 119 I HN 0.057 nan 8.210 nan 0.000 0.405 120 P HA -0.213 nan 4.420 nan 0.000 0.214 120 P C 1.665 178.742 177.300 -0.373 0.000 1.163 120 P CA 1.721 64.443 63.100 -0.631 0.000 0.883 120 P CB -0.091 31.058 31.700 -0.917 0.000 0.788 121 K N 0.813 121.061 120.400 -0.252 0.000 2.127 121 K HA -0.163 4.157 4.320 0.000 0.000 0.208 121 K C 2.100 178.559 176.600 -0.234 0.000 1.047 121 K CA 1.927 58.086 56.287 -0.214 0.000 0.927 121 K CB -1.303 31.118 32.500 -0.131 0.000 0.716 121 K HN 0.039 nan 8.250 nan 0.000 0.450 122 A N -0.089 122.622 122.820 -0.181 0.000 1.873 122 A HA -0.091 4.229 4.320 0.000 0.000 0.215 122 A C 2.348 179.849 177.584 -0.138 0.000 1.186 122 A CA 1.827 53.790 52.037 -0.124 0.000 0.616 122 A CB -0.782 18.185 19.000 -0.055 0.000 0.823 122 A HN 0.124 nan 8.150 nan 0.000 0.442 123 V N 0.831 120.651 119.914 -0.157 0.000 2.343 123 V HA -0.260 3.860 4.120 0.000 0.000 0.247 123 V C 2.415 178.300 176.094 -0.348 0.000 1.051 123 V CA 2.417 64.674 62.300 -0.071 0.000 1.036 123 V CB -0.879 30.980 31.823 0.060 0.000 0.654 123 V HN 0.718 nan 8.190 nan 0.000 0.451 124 D N 0.637 120.550 120.400 -0.812 0.000 2.108 124 D HA -0.218 4.422 4.640 0.000 0.000 0.190 124 D C 1.956 177.943 176.300 -0.521 0.000 0.995 124 D CA 2.094 55.394 54.000 -1.168 0.000 0.834 124 D CB -0.334 39.823 40.800 -1.072 0.000 0.967 124 D HN 0.410 nan 8.370 nan 0.000 0.446 125 I N 0.033 120.394 120.570 -0.349 0.000 2.264 125 I HA -0.260 3.910 4.170 0.000 0.000 0.248 125 I C 2.589 178.577 176.117 -0.214 0.000 1.111 125 I CA 0.554 61.712 61.300 -0.237 0.000 1.382 125 I CB -0.249 37.645 38.000 -0.177 0.000 1.060 125 I HN 0.150 nan 8.210 nan 0.000 0.418 126 L N 0.414 121.542 121.223 -0.158 0.000 1.994 126 L HA -0.222 4.118 4.340 0.000 0.000 0.208 126 L C 2.909 179.700 176.870 -0.131 0.000 1.071 126 L CA 1.930 56.724 54.840 -0.076 0.000 0.745 126 L CB -0.712 41.413 42.059 0.110 0.000 0.892 126 L HN 0.376 nan 8.230 nan 0.000 0.431 127 S N -0.933 114.590 115.700 -0.294 0.000 2.383 127 S HA -0.268 4.202 4.470 0.000 0.000 0.229 127 S C 1.659 176.072 174.600 -0.312 0.000 1.030 127 S CA 1.603 59.413 58.200 -0.650 0.000 1.002 127 S CB -0.519 61.931 63.200 -1.249 0.000 0.829 127 S HN 0.412 nan 8.310 nan 0.000 0.467 128 D N 1.617 121.858 120.400 -0.266 0.000 2.097 128 D HA -0.025 4.615 4.640 0.000 0.000 0.195 128 D C 1.744 177.935 176.300 -0.181 0.000 0.989 128 D CA 1.459 55.345 54.000 -0.190 0.000 0.827 128 D CB -0.399 40.292 40.800 -0.181 0.000 0.966 128 D HN 0.538 nan 8.370 nan 0.000 0.456 129 I N -0.177 120.249 120.570 -0.241 0.000 2.439 129 I HA -0.163 4.007 4.170 0.000 0.000 0.251 129 I C 2.172 178.092 176.117 -0.328 0.000 1.139 129 I CA 0.261 61.381 61.300 -0.300 0.000 1.438 129 I CB -0.042 37.700 38.000 -0.431 0.000 1.085 129 I HN 0.122 nan 8.210 nan 0.000 0.427 130 L N 0.512 121.534 121.223 -0.335 0.000 2.023 130 L HA -0.145 4.195 4.340 0.000 0.000 0.205 130 L C 2.530 179.421 176.870 0.035 0.000 1.073 130 L CA 2.425 57.101 54.840 -0.274 0.000 0.745 130 L CB -0.620 41.312 42.059 -0.213 0.000 0.900 130 L HN 0.361 nan 8.230 nan 0.000 0.435 131 T N -4.869 109.713 114.554 0.046 0.000 3.015 131 T HA 0.084 4.434 4.350 0.000 0.000 0.250 131 T C 1.265 176.006 174.700 0.068 0.000 1.057 131 T CA 0.081 62.261 62.100 0.135 0.000 1.066 131 T CB -0.113 68.902 68.868 0.246 0.000 0.959 131 T HN 0.226 nan 8.240 nan 0.000 0.488 132 K N 2.800 123.198 120.400 -0.003 0.000 2.699 132 K HA 0.290 4.610 4.320 0.000 0.000 0.210 132 K C -0.188 176.387 176.600 -0.041 0.000 1.076 132 K CA -0.297 55.975 56.287 -0.026 0.000 1.109 132 K CB 0.700 33.164 32.500 -0.061 0.000 0.862 132 K HN 0.425 nan 8.250 nan 0.000 0.470 133 S N -0.389 115.289 115.700 -0.037 0.000 2.548 133 S HA 0.080 4.550 4.470 0.000 0.000 0.277 133 S C 1.601 176.191 174.600 -0.016 0.000 1.315 133 S CA -0.855 57.324 58.200 -0.036 0.000 1.050 133 S CB 1.673 64.852 63.200 -0.034 0.000 0.918 133 S HN -0.065 nan 8.310 nan 0.000 0.497 134 V N 3.098 123.005 119.914 -0.012 0.000 2.255 134 V HA -0.172 3.948 4.120 0.000 0.000 0.247 134 V C 1.317 177.413 176.094 0.004 0.000 1.051 134 V CA 1.569 63.866 62.300 -0.004 0.000 1.018 134 V CB -1.421 30.402 31.823 0.000 0.000 0.641 134 V HN 0.954 nan 8.190 nan 0.000 0.445 135 L N 0.464 121.699 121.223 0.019 0.000 3.533 135 L HA -0.188 4.152 4.340 0.000 0.000 0.477 135 L C 0.093 176.975 176.870 0.021 0.000 1.306 135 L CA 0.064 54.920 54.840 0.028 0.000 0.850 135 L CB -1.841 40.223 42.059 0.009 0.000 1.654 135 L HN 0.495 nan 8.230 nan 0.000 0.863 136 D N 0.253 120.670 120.400 0.028 0.000 2.455 136 D HA 0.060 4.700 4.640 0.000 0.000 0.241 136 D C 1.285 177.601 176.300 0.027 0.000 1.138 136 D CA 0.478 54.491 54.000 0.022 0.000 0.877 136 D CB 0.606 41.420 40.800 0.024 0.000 1.187 136 D HN 0.295 nan 8.370 nan 0.000 0.451 137 N N 1.546 120.254 118.700 0.014 0.000 2.205 137 N HA -0.219 4.521 4.740 0.000 0.000 0.186 137 N C 1.541 177.066 175.510 0.024 0.000 1.015 137 N CA 0.876 53.933 53.050 0.011 0.000 0.862 137 N CB 0.031 38.519 38.487 0.002 0.000 0.986 137 N HN 0.352 nan 8.380 nan 0.000 0.429 138 S N 0.547 116.263 115.700 0.025 0.000 2.355 138 S HA -0.058 4.412 4.470 0.000 0.000 0.222 138 S C 2.045 176.672 174.600 0.045 0.000 1.031 138 S CA 1.089 59.307 58.200 0.029 0.000 0.993 138 S CB -0.285 62.928 63.200 0.023 0.000 0.859 138 S HN 0.381 nan 8.310 nan 0.000 0.453 139 A N 1.875 124.726 122.820 0.052 0.000 1.865 139 A HA -0.033 4.287 4.320 0.000 0.000 0.217 139 A C 2.149 179.801 177.584 0.114 0.000 1.191 139 A CA 1.733 53.814 52.037 0.073 0.000 0.623 139 A CB -1.022 18.023 19.000 0.075 0.000 0.826 139 A HN 0.643 nan 8.150 nan 0.000 0.444 140 I N -0.305 120.342 120.570 0.128 0.000 2.248 140 I HA -0.256 3.914 4.170 0.000 0.000 0.248 140 I C 2.344 178.584 176.117 0.206 0.000 1.107 140 I CA 1.418 62.837 61.300 0.199 0.000 1.373 140 I CB -0.409 37.624 38.000 0.055 0.000 1.055 140 I HN 0.331 nan 8.210 nan 0.000 0.418 141 E N 0.667 120.933 120.200 0.110 0.000 2.112 141 E HA -0.092 4.258 4.350 0.000 0.000 0.190 141 E C 2.277 178.926 176.600 0.081 0.000 0.979 141 E CA 0.795 57.248 56.400 0.089 0.000 0.814 141 E CB -0.170 29.559 29.700 0.048 0.000 0.762 141 E HN 0.482 nan 8.360 nan 0.000 0.460 142 R N 0.656 121.195 120.500 0.065 0.000 2.092 142 R HA -0.099 4.241 4.340 0.000 0.000 0.231 142 R C 2.171 178.483 176.300 0.020 0.000 1.119 142 R CA 1.036 57.159 56.100 0.038 0.000 0.970 142 R CB -0.054 30.265 30.300 0.030 0.000 0.864 142 R HN -0.001 nan 8.270 nan 0.000 0.440 143 E N 0.895 121.114 120.200 0.030 0.000 2.204 143 E HA -0.134 4.216 4.350 0.000 0.000 0.194 143 E C 1.694 178.190 176.600 -0.174 0.000 0.989 143 E CA 1.157 57.502 56.400 -0.092 0.000 0.824 143 E CB 0.076 29.705 29.700 -0.119 0.000 0.756 143 E HN 0.204 nan 8.360 nan 0.000 0.477 144 R N 0.455 120.977 120.500 0.036 0.000 2.117 144 R HA -0.168 4.172 4.340 0.000 0.000 0.243 144 R C 2.023 178.306 176.300 -0.028 0.000 1.143 144 R CA 1.494 57.638 56.100 0.074 0.000 0.968 144 R CB -0.442 29.956 30.300 0.165 0.000 0.863 144 R HN 0.275 nan 8.270 nan 0.000 0.444 145 D N 0.582 120.965 120.400 -0.030 0.000 2.123 145 D HA -0.091 4.549 4.640 0.000 0.000 0.200 145 D C 1.930 178.188 176.300 -0.069 0.000 0.976 145 D CA 0.972 54.952 54.000 -0.034 0.000 0.831 145 D CB 0.252 41.042 40.800 -0.017 0.000 0.974 145 D HN 0.006 nan 8.370 nan 0.000 0.469 146 V N 1.952 121.803 119.914 -0.106 0.000 2.255 146 V HA -0.259 3.861 4.120 0.000 0.000 0.247 146 V C 2.641 178.635 176.094 -0.166 0.000 1.051 146 V CA 1.109 63.337 62.300 -0.122 0.000 1.018 146 V CB -0.471 31.269 31.823 -0.139 0.000 0.641 146 V HN 0.268 nan 8.190 nan 0.000 0.445 147 I N -0.225 120.170 120.570 -0.290 0.000 2.264 147 I HA -0.212 3.958 4.170 0.000 0.000 0.248 147 I C 2.402 178.454 176.117 -0.109 0.000 1.111 147 I CA 1.549 62.690 61.300 -0.265 0.000 1.382 147 I CB -1.207 36.569 38.000 -0.373 0.000 1.060 147 I HN 0.240 nan 8.210 nan 0.000 0.418 148 I N 0.574 121.095 120.570 -0.080 0.000 2.202 148 I HA -0.236 3.934 4.170 0.000 0.000 0.242 148 I C 2.700 178.795 176.117 -0.036 0.000 1.091 148 I CA 1.177 62.454 61.300 -0.038 0.000 1.368 148 I CB -1.223 36.765 38.000 -0.020 0.000 1.058 148 I HN 0.173 nan 8.210 nan 0.000 0.410 149 R N 0.939 121.415 120.500 -0.040 0.000 2.096 149 R HA -0.231 4.109 4.340 0.000 0.000 0.240 149 R C 2.279 178.562 176.300 -0.029 0.000 1.139 149 R CA 1.873 57.955 56.100 -0.030 0.000 0.952 149 R CB -0.421 29.861 30.300 -0.030 0.000 0.854 149 R HN 0.402 nan 8.270 nan 0.000 0.436 150 E N -0.850 119.331 120.200 -0.032 0.000 2.085 150 E HA -0.210 4.140 4.350 0.000 0.000 0.194 150 E C 1.860 178.438 176.600 -0.037 0.000 0.994 150 E CA 1.495 57.883 56.400 -0.021 0.000 0.801 150 E CB -0.151 29.552 29.700 0.007 0.000 0.743 150 E HN 0.265 nan 8.360 nan 0.000 0.453 151 S N 0.135 115.809 115.700 -0.042 0.000 2.370 151 S HA -0.204 4.266 4.470 0.000 0.000 0.226 151 S C 1.681 176.262 174.600 -0.031 0.000 1.033 151 S CA 1.542 59.716 58.200 -0.043 0.000 1.011 151 S CB -0.218 62.962 63.200 -0.033 0.000 0.852 151 S HN 0.306 nan 8.310 nan 0.000 0.457 152 E N 0.049 120.234 120.200 -0.025 0.000 2.265 152 E HA -0.116 4.234 4.350 0.000 0.000 0.196 152 E C 2.053 178.634 176.600 -0.030 0.000 0.996 152 E CA 0.954 57.342 56.400 -0.020 0.000 0.832 152 E CB 0.010 29.701 29.700 -0.015 0.000 0.756 152 E HN 0.477 nan 8.360 nan 0.000 0.491 153 E N 0.142 120.319 120.200 -0.037 0.000 2.112 153 E HA -0.076 4.274 4.350 0.000 0.000 0.190 153 E C 2.280 178.840 176.600 -0.067 0.000 0.979 153 E CA 0.484 56.854 56.400 -0.050 0.000 0.814 153 E CB -0.144 29.531 29.700 -0.042 0.000 0.762 153 E HN 0.114 nan 8.360 nan 0.000 0.460 154 V N 2.427 122.306 119.914 -0.058 0.000 2.407 154 V HA -0.204 3.916 4.120 0.000 0.000 0.248 154 V C 1.584 177.639 176.094 -0.064 0.000 1.055 154 V CA 1.725 63.987 62.300 -0.063 0.000 1.049 154 V CB -0.458 31.331 31.823 -0.056 0.000 0.662 154 V HN 0.131 nan 8.190 nan 0.000 0.455 155 D N 0.193 120.567 120.400 -0.043 0.000 2.309 155 D HA -0.135 4.505 4.640 0.000 0.000 0.212 155 D C 1.977 178.235 176.300 -0.070 0.000 0.968 155 D CA 0.980 54.970 54.000 -0.016 0.000 0.882 155 D CB -0.081 40.726 40.800 0.011 0.000 0.918 155 D HN 0.488 nan 8.370 nan 0.000 0.503 156 K N -0.433 119.877 120.400 -0.150 0.000 2.393 156 K HA 0.181 4.501 4.320 0.000 0.000 0.193 156 K C 0.594 176.856 176.600 -0.563 0.000 1.026 156 K CA 0.089 56.196 56.287 -0.299 0.000 1.064 156 K CB 0.423 32.812 32.500 -0.185 0.000 0.833 156 K HN 0.073 nan 8.250 nan 0.000 0.521 157 M N 1.461 120.836 119.600 -0.375 0.000 2.289 157 M HA 0.176 4.656 4.480 0.000 0.000 0.354 157 M C -0.314 175.822 176.300 -0.272 0.000 1.210 157 M CA -0.500 54.598 55.300 -0.335 0.000 1.174 157 M CB 0.481 32.989 32.600 -0.153 0.000 1.297 157 M HN -0.029 nan 8.290 nan 0.000 0.423 158 Y N 1.078 121.300 120.300 -0.130 0.000 2.193 158 Y HA -0.309 4.241 4.550 0.000 0.000 0.285 158 Y C 2.263 178.061 175.900 -0.170 0.000 1.166 158 Y CA 1.762 59.700 58.100 -0.269 0.000 1.181 158 Y CB -0.872 37.133 38.460 -0.758 0.000 0.976 158 Y HN 0.661 nan 8.280 nan 0.000 0.520 159 D N 0.082 120.525 120.400 0.072 0.000 2.097 159 D HA -0.185 4.455 4.640 0.000 0.000 0.195 159 D C 1.579 177.906 176.300 0.044 0.000 0.989 159 D CA 1.521 55.521 54.000 0.001 0.000 0.827 159 D CB -0.589 40.191 40.800 -0.034 0.000 0.966 159 D HN 0.330 nan 8.370 nan 0.000 0.456 160 E N 0.617 120.856 120.200 0.064 0.000 2.070 160 E HA -0.127 4.223 4.350 0.000 0.000 0.197 160 E C 2.570 179.227 176.600 0.096 0.000 1.004 160 E CA 0.771 57.218 56.400 0.080 0.000 0.805 160 E CB -0.386 29.317 29.700 0.003 0.000 0.744 160 E HN 0.266 nan 8.360 nan 0.000 0.451 161 V N 1.251 121.213 119.914 0.081 0.000 2.237 161 V HA -0.238 3.882 4.120 0.000 0.000 0.245 161 V C 2.651 178.863 176.094 0.196 0.000 1.046 161 V CA 1.548 63.937 62.300 0.148 0.000 1.007 161 V CB -0.647 31.269 31.823 0.155 0.000 0.638 161 V HN 0.060 nan 8.190 nan 0.000 0.445 162 V N -0.614 119.338 119.914 0.063 0.000 2.282 162 V HA -0.290 3.830 4.120 0.000 0.000 0.249 162 V C 2.220 178.287 176.094 -0.045 0.000 1.057 162 V CA 2.372 64.651 62.300 -0.036 0.000 1.032 162 V CB -0.810 30.927 31.823 -0.143 0.000 0.645 162 V HN 0.456 nan 8.190 nan 0.000 0.447 163 F N 0.194 120.168 119.950 0.041 0.000 2.293 163 F HA -0.112 4.415 4.527 0.000 0.000 0.300 163 F C 2.270 178.149 175.800 0.132 0.000 1.086 163 F CA 1.341 59.368 58.000 0.045 0.000 1.375 163 F CB -0.606 38.348 39.000 -0.075 0.000 1.045 163 F HN 0.212 nan 8.300 nan 0.000 0.516 164 D N -0.987 119.547 120.400 0.223 0.000 2.117 164 D HA -0.155 4.485 4.640 0.000 0.000 0.198 164 D C 2.064 178.427 176.300 0.105 0.000 0.982 164 D CA 1.431 55.492 54.000 0.101 0.000 0.828 164 D CB -0.419 40.380 40.800 -0.002 0.000 0.967 164 D HN 0.323 nan 8.370 nan 0.000 0.464 165 H N -0.070 119.052 119.070 0.086 0.000 2.387 165 H HA -0.051 4.505 4.556 0.000 0.000 0.299 165 H C 1.900 177.264 175.328 0.060 0.000 1.090 165 H CA 0.669 56.750 56.048 0.055 0.000 1.332 165 H CB -0.100 29.672 29.762 0.016 0.000 1.386 165 H HN 0.019 nan 8.280 nan 0.000 0.516 166 L N -0.071 121.277 121.223 0.208 0.000 2.046 166 L HA -0.192 4.148 4.340 0.000 0.000 0.208 166 L C 1.777 178.699 176.870 0.085 0.000 1.077 166 L CA 1.847 56.763 54.840 0.127 0.000 0.747 166 L CB -0.425 41.736 42.059 0.170 0.000 0.896 166 L HN 0.266 nan 8.230 nan 0.000 0.432 167 H N -0.851 118.281 119.070 0.102 0.000 2.389 167 H HA -0.123 4.433 4.556 0.000 0.000 0.299 167 H C 2.190 177.571 175.328 0.088 0.000 1.081 167 H CA 1.617 57.748 56.048 0.138 0.000 1.345 167 H CB 0.102 29.981 29.762 0.196 0.000 1.393 167 H HN 0.488 nan 8.280 nan 0.000 0.520 168 E N 0.424 120.719 120.200 0.158 0.000 2.051 168 E HA -0.143 4.207 4.350 0.000 0.000 0.192 168 E C 2.031 178.646 176.600 0.026 0.000 0.991 168 E CA 1.562 58.007 56.400 0.075 0.000 0.799 168 E CB -0.028 29.680 29.700 0.013 0.000 0.748 168 E HN 0.668 nan 8.360 nan 0.000 0.449 169 I N -2.200 118.362 120.570 -0.013 0.000 2.716 169 I HA -0.020 4.150 4.170 0.000 0.000 0.259 169 I C 1.872 177.877 176.117 -0.187 0.000 1.172 169 I CA 0.895 62.154 61.300 -0.069 0.000 1.478 169 I CB -0.155 37.809 38.000 -0.061 0.000 1.104 169 I HN -0.096 nan 8.210 nan 0.000 0.439 170 T N 0.413 114.778 114.554 -0.315 0.000 2.896 170 T HA -0.040 4.310 4.350 0.000 0.000 0.263 170 T C 0.444 174.748 174.700 -0.660 0.000 1.050 170 T CA 1.363 63.052 62.100 -0.686 0.000 1.140 170 T CB -0.284 68.024 68.868 -0.934 0.000 0.877 170 T HN 0.347 nan 8.240 nan 0.000 0.457 171 Y N 1.640 121.842 120.300 -0.163 0.000 2.724 171 Y HA 0.501 5.051 4.550 0.000 0.000 0.370 171 Y C 0.320 176.189 175.900 -0.052 0.000 0.978 171 Y CA -1.825 56.219 58.100 -0.092 0.000 1.443 171 Y CB -0.283 38.143 38.460 -0.057 0.000 1.386 171 Y HN -0.128 nan 8.280 nan 0.000 0.557 172 K N 2.044 122.463 120.400 0.031 0.000 2.477 172 K HA -0.128 4.192 4.320 0.000 0.000 0.275 172 K C 0.317 176.947 176.600 0.050 0.000 1.054 172 K CA 0.962 57.264 56.287 0.026 0.000 1.135 172 K CB -0.243 32.255 32.500 -0.003 0.000 0.854 172 K HN 0.466 nan 8.250 nan 0.000 0.484 173 D N 2.571 122.998 120.400 0.046 0.000 2.811 173 D HA -0.228 4.412 4.640 0.000 0.000 0.231 173 D C -0.585 175.742 176.300 0.044 0.000 1.157 173 D CA 1.073 55.097 54.000 0.040 0.000 0.716 173 D CB -0.689 40.130 40.800 0.032 0.000 1.077 173 D HN 0.690 nan 8.370 nan 0.000 0.428 174 Q N -1.425 118.410 119.800 0.059 0.000 2.378 174 Q HA 0.364 4.704 4.340 0.000 0.000 0.276 174 Q C -1.813 174.194 176.000 0.011 0.000 1.083 174 Q CA -1.822 54.004 55.803 0.037 0.000 0.856 174 Q CB 1.650 30.421 28.738 0.054 0.000 1.383 174 Q HN -0.195 nan 8.270 nan 0.000 0.458 175 P HA -0.186 nan 4.420 nan 0.000 0.215 175 P C 0.937 178.195 177.300 -0.071 0.000 1.157 175 P CA 1.091 64.170 63.100 -0.035 0.000 0.874 175 P CB 0.215 31.889 31.700 -0.044 0.000 0.790 176 L N -1.027 120.085 121.223 -0.186 0.000 2.353 176 L HA 0.001 4.341 4.340 0.000 0.000 0.220 176 L C 2.199 179.076 176.870 0.013 0.000 1.133 176 L CA 1.635 56.301 54.840 -0.290 0.000 0.798 176 L CB -1.634 39.902 42.059 -0.872 0.000 0.922 176 L HN 0.007 nan 8.230 nan 0.000 0.445 177 G N -1.369 107.487 108.800 0.093 0.000 2.813 177 G HA2 -0.041 3.919 3.960 0.000 0.000 0.209 177 G HA3 -0.041 3.919 3.960 0.000 0.000 0.209 177 G C 0.934 175.903 174.900 0.114 0.000 1.150 177 G CA -0.251 44.966 45.100 0.195 0.000 0.785 177 G HN 0.248 nan 8.290 nan 0.000 0.535 178 R N 0.440 120.975 120.500 0.058 0.000 2.500 178 R HA 0.462 4.802 4.340 0.000 0.000 0.277 178 R C 0.555 176.857 176.300 0.004 0.000 1.026 178 R CA -0.235 55.881 56.100 0.026 0.000 1.058 178 R CB 0.801 31.114 30.300 0.022 0.000 1.078 178 R HN 0.183 nan 8.270 nan 0.000 0.509 179 T N -1.830 112.713 114.554 -0.019 0.000 2.816 179 T HA 0.233 4.583 4.350 0.000 0.000 0.282 179 T C 1.514 176.194 174.700 -0.035 0.000 0.993 179 T CA -0.627 61.445 62.100 -0.047 0.000 0.994 179 T CB 0.603 69.434 68.868 -0.063 0.000 1.025 179 T HN 0.480 nan 8.240 nan 0.000 0.529 180 I N 0.284 120.821 120.570 -0.055 0.000 2.286 180 I HA -0.031 4.139 4.170 0.000 0.000 0.245 180 I C 2.212 178.288 176.117 -0.068 0.000 1.104 180 I CA 0.700 61.976 61.300 -0.039 0.000 1.397 180 I CB -0.352 37.617 38.000 -0.051 0.000 1.072 180 I HN 0.455 nan 8.210 nan 0.000 0.417 181 L N 0.538 121.666 121.223 -0.157 0.000 2.093 181 L HA 0.114 4.454 4.340 0.000 0.000 0.208 181 L C 1.169 178.026 176.870 -0.021 0.000 1.085 181 L CA 1.398 56.130 54.840 -0.180 0.000 0.755 181 L CB -1.150 40.778 42.059 -0.219 0.000 0.904 181 L HN 0.433 nan 8.230 nan 0.000 0.435 182 G N -1.658 107.131 108.800 -0.019 0.000 2.756 182 G HA2 -0.142 3.818 3.960 0.000 0.000 0.678 182 G HA3 -0.142 3.818 3.960 0.000 0.000 0.678 182 G C -2.633 172.270 174.900 0.005 0.000 1.349 182 G CA -0.684 44.422 45.100 0.011 0.000 0.847 182 G HN 0.088 nan 8.290 nan 0.000 0.548 183 P HA 0.384 nan 4.420 nan 0.000 0.274 183 P C 1.508 178.820 177.300 0.021 0.000 1.231 183 P CA -0.793 62.312 63.100 0.008 0.000 0.790 183 P CB 0.480 32.185 31.700 0.009 0.000 0.951 184 I N 1.103 121.683 120.570 0.017 0.000 2.208 184 I HA -0.254 3.916 4.170 0.000 0.000 0.245 184 I C 2.173 178.308 176.117 0.031 0.000 1.097 184 I CA 1.804 63.118 61.300 0.023 0.000 1.363 184 I CB -1.033 36.977 38.000 0.017 0.000 1.051 184 I HN 0.601 nan 8.210 nan 0.000 0.413 185 K N 1.283 121.697 120.400 0.024 0.000 2.052 185 K HA -0.277 4.043 4.320 0.000 0.000 0.215 185 K C 1.832 178.448 176.600 0.027 0.000 1.053 185 K CA 2.467 58.767 56.287 0.023 0.000 0.934 185 K CB -0.112 32.399 32.500 0.018 0.000 0.717 185 K HN 0.231 nan 8.250 nan 0.000 0.450 186 N N 0.520 119.239 118.700 0.031 0.000 2.244 186 N HA -0.050 4.690 4.740 0.000 0.000 0.183 186 N C 1.701 177.247 175.510 0.060 0.000 1.016 186 N CA 1.082 54.153 53.050 0.034 0.000 0.866 186 N CB -0.061 38.448 38.487 0.036 0.000 0.980 186 N HN 0.271 nan 8.380 nan 0.000 0.430 187 I N 0.518 121.144 120.570 0.093 0.000 2.454 187 I HA -0.225 3.945 4.170 0.000 0.000 0.254 187 I C 1.591 177.803 176.117 0.158 0.000 1.156 187 I CA 1.123 62.527 61.300 0.173 0.000 1.433 187 I CB -0.057 38.020 38.000 0.128 0.000 1.082 187 I HN 0.124 nan 8.210 nan 0.000 0.432 188 K N 0.173 120.622 120.400 0.081 0.000 2.361 188 K HA 0.012 4.332 4.320 0.000 0.000 0.196 188 K C 1.892 178.507 176.600 0.025 0.000 1.039 188 K CA 1.202 57.524 56.287 0.058 0.000 1.001 188 K CB 0.123 32.646 32.500 0.038 0.000 0.795 188 K HN 0.317 nan 8.250 nan 0.000 0.495 189 S N 0.045 115.749 115.700 0.008 0.000 2.523 189 S HA 0.171 4.641 4.470 0.000 0.000 0.217 189 S C 0.717 175.278 174.600 -0.065 0.000 0.996 189 S CA -0.507 57.681 58.200 -0.021 0.000 0.921 189 S CB 0.088 63.282 63.200 -0.010 0.000 0.829 189 S HN -0.051 nan 8.310 nan 0.000 0.495 190 I N 4.515 125.019 120.570 -0.110 0.000 2.683 190 I HA 0.138 4.308 4.170 0.000 0.000 0.286 190 I C 0.945 176.909 176.117 -0.254 0.000 1.175 190 I CA 0.682 61.852 61.300 -0.218 0.000 1.429 190 I CB -0.052 37.701 38.000 -0.412 0.000 1.371 190 I HN 0.409 nan 8.210 nan 0.000 0.569 191 T N 3.107 117.543 114.554 -0.196 0.000 2.932 191 T HA 0.392 4.742 4.350 0.000 0.000 0.289 191 T C 1.004 175.607 174.700 -0.161 0.000 1.039 191 T CA -0.895 61.110 62.100 -0.158 0.000 1.024 191 T CB 2.056 70.870 68.868 -0.090 0.000 1.090 191 T HN 0.640 nan 8.240 nan 0.000 0.496 192 R N 0.372 120.797 120.500 -0.126 0.000 2.170 192 R HA -0.132 4.208 4.340 0.000 0.000 0.242 192 R C 1.836 178.091 176.300 -0.075 0.000 1.145 192 R CA 2.168 58.209 56.100 -0.098 0.000 0.984 192 R CB -0.949 29.314 30.300 -0.061 0.000 0.869 192 R HN 0.828 nan 8.270 nan 0.000 0.455 193 T N 0.721 115.237 114.554 -0.064 0.000 2.737 193 T HA -0.102 4.248 4.350 0.000 0.000 0.265 193 T C 1.090 175.765 174.700 -0.042 0.000 1.038 193 T CA 1.357 63.430 62.100 -0.045 0.000 1.144 193 T CB -0.287 68.560 68.868 -0.035 0.000 0.866 193 T HN 0.328 nan 8.240 nan 0.000 0.434 194 D N 1.421 121.787 120.400 -0.057 0.000 2.116 194 D HA -0.074 4.566 4.640 0.000 0.000 0.193 194 D C 2.207 178.492 176.300 -0.025 0.000 0.998 194 D CA 0.930 54.906 54.000 -0.040 0.000 0.836 194 D CB -0.402 40.353 40.800 -0.075 0.000 0.951 194 D HN 0.318 nan 8.370 nan 0.000 0.449 195 L N 0.652 121.828 121.223 -0.078 0.000 1.989 195 L HA -0.185 4.155 4.340 0.000 0.000 0.211 195 L C 2.468 179.324 176.870 -0.024 0.000 1.071 195 L CA 1.310 56.110 54.840 -0.066 0.000 0.749 195 L CB -0.452 41.547 42.059 -0.101 0.000 0.890 195 L HN -0.024 nan 8.230 nan 0.000 0.431 196 K N -0.326 120.051 120.400 -0.038 0.000 2.211 196 K HA -0.140 4.180 4.320 0.000 0.000 0.203 196 K C 1.640 178.217 176.600 -0.037 0.000 1.050 196 K CA 0.997 57.259 56.287 -0.043 0.000 0.945 196 K CB -0.099 32.379 32.500 -0.037 0.000 0.732 196 K HN 0.359 nan 8.250 nan 0.000 0.451 197 D N 0.124 120.518 120.400 -0.010 0.000 2.103 197 D HA -0.158 4.482 4.640 0.000 0.000 0.199 197 D C 1.764 178.063 176.300 -0.002 0.000 0.978 197 D CA 0.988 54.984 54.000 -0.006 0.000 0.829 197 D CB -0.222 40.583 40.800 0.008 0.000 0.981 197 D HN 0.146 nan 8.370 nan 0.000 0.464 198 Y N 1.926 122.172 120.300 -0.089 0.000 2.114 198 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 198 Y C 2.305 178.088 175.900 -0.194 0.000 1.165 198 Y CA 1.420 59.469 58.100 -0.085 0.000 1.148 198 Y CB -0.381 38.047 38.460 -0.054 0.000 0.972 198 Y HN -0.088 nan 8.280 nan 0.000 0.504 199 I N -1.005 119.486 120.570 -0.133 0.000 2.208 199 I HA -0.358 3.812 4.170 0.000 0.000 0.245 199 I C 2.239 178.144 176.117 -0.353 0.000 1.097 199 I CA 1.906 62.855 61.300 -0.585 0.000 1.363 199 I CB -0.751 36.969 38.000 -0.467 0.000 1.051 199 I HN 0.233 nan 8.210 nan 0.000 0.413 200 T N 0.448 114.903 114.554 -0.165 0.000 2.777 200 T HA -0.206 4.144 4.350 0.000 0.000 0.266 200 T C 1.945 176.606 174.700 -0.064 0.000 1.040 200 T CA 1.463 63.514 62.100 -0.081 0.000 1.141 200 T CB -0.126 68.712 68.868 -0.050 0.000 0.868 200 T HN 0.315 nan 8.240 nan 0.000 0.444 201 K N 0.846 121.189 120.400 -0.096 0.000 2.001 201 K HA -0.071 4.249 4.320 0.000 0.000 0.208 201 K C 1.969 178.517 176.600 -0.086 0.000 1.048 201 K CA 1.342 57.574 56.287 -0.092 0.000 0.932 201 K CB -0.012 32.416 32.500 -0.120 0.000 0.715 201 K HN 0.200 nan 8.250 nan 0.000 0.437 202 N N -0.440 118.178 118.700 -0.137 0.000 2.336 202 N HA -0.077 4.663 4.740 0.000 0.000 0.177 202 N C -0.033 175.604 175.510 0.212 0.000 1.018 202 N CA 0.507 53.538 53.050 -0.030 0.000 0.878 202 N CB 0.047 38.410 38.487 -0.207 0.000 0.997 202 N HN 0.136 nan 8.380 nan 0.000 0.433 203 Y N 2.611 122.883 120.300 -0.045 0.000 2.518 203 Y HA 0.128 4.678 4.550 0.000 0.000 0.337 203 Y C 0.322 176.216 175.900 -0.009 0.000 1.261 203 Y CA -0.256 57.844 58.100 0.000 0.000 1.856 203 Y CB -0.748 37.730 38.460 0.029 0.000 1.798 203 Y HN -0.302 nan 8.280 nan 0.000 0.440 204 K N 0.071 120.533 120.400 0.103 0.000 2.270 204 K HA 0.387 4.707 4.320 0.000 0.000 0.255 204 K C 1.220 177.827 176.600 0.012 0.000 0.936 204 K CA -0.272 56.043 56.287 0.047 0.000 0.809 204 K CB 2.059 34.577 32.500 0.030 0.000 1.131 204 K HN 0.552 nan 8.250 nan 0.000 0.427 205 G N 2.559 111.361 108.800 0.004 0.000 2.556 205 G HA2 -0.329 3.631 3.960 0.000 0.000 0.220 205 G HA3 -0.329 3.631 3.960 0.000 0.000 0.220 205 G C 0.850 175.738 174.900 -0.021 0.000 1.156 205 G CA 1.428 46.520 45.100 -0.013 0.000 0.766 205 G HN 0.813 nan 8.290 nan 0.000 0.583 206 D N -0.084 120.311 120.400 -0.009 0.000 2.392 206 D HA -0.062 4.578 4.640 0.000 0.000 0.228 206 D C 1.872 178.165 176.300 -0.011 0.000 1.003 206 D CA 0.393 54.387 54.000 -0.010 0.000 0.917 206 D CB -0.184 40.614 40.800 -0.003 0.000 0.890 206 D HN 0.349 nan 8.370 nan 0.000 0.532 207 R N -0.357 120.136 120.500 -0.012 0.000 2.543 207 R HA 0.303 4.643 4.340 0.000 0.000 0.323 207 R C 0.178 176.464 176.300 -0.024 0.000 1.002 207 R CA -0.141 55.953 56.100 -0.009 0.000 1.106 207 R CB 0.467 30.770 30.300 0.004 0.000 1.280 207 R HN 0.296 nan 8.270 nan 0.000 0.549 208 M N -1.832 117.741 119.600 -0.045 0.000 2.593 208 M HA 0.570 5.050 4.480 0.000 0.000 0.290 208 M C -1.061 175.194 176.300 -0.075 0.000 1.244 208 M CA -1.228 54.034 55.300 -0.064 0.000 0.857 208 M CB 2.463 34.990 32.600 -0.122 0.000 1.738 208 M HN -0.360 nan 8.290 nan 0.000 0.461 209 V N 2.150 122.033 119.914 -0.050 0.000 2.656 209 V HA 0.552 4.672 4.120 0.000 0.000 0.307 209 V C -1.275 174.793 176.094 -0.044 0.000 1.051 209 V CA -0.670 61.588 62.300 -0.069 0.000 0.893 209 V CB 2.061 33.815 31.823 -0.115 0.000 0.999 209 V HN 0.791 nan 8.190 nan 0.000 0.426 210 L N 4.597 125.763 121.223 -0.094 0.000 2.283 210 L HA 0.858 5.198 4.340 0.000 0.000 0.281 210 L C 0.229 177.102 176.870 0.005 0.000 1.033 210 L CA 0.023 54.821 54.840 -0.070 0.000 0.848 210 L CB 0.692 42.652 42.059 -0.166 0.000 1.226 210 L HN 0.806 nan 8.230 nan 0.000 0.429 211 A N 3.392 126.250 122.820 0.063 0.000 2.324 211 A HA 0.939 5.259 4.320 0.000 0.000 0.330 211 A C -0.010 177.632 177.584 0.097 0.000 1.165 211 A CA 0.086 52.131 52.037 0.013 0.000 0.813 211 A CB 1.155 20.050 19.000 -0.174 0.000 1.197 211 A HN 0.846 nan 8.150 nan 0.000 0.484 212 G N -0.648 108.199 108.800 0.079 0.000 2.718 212 G HA2 0.813 4.773 3.960 0.000 0.000 0.295 212 G HA3 0.813 4.773 3.960 0.000 0.000 0.295 212 G C -0.963 173.987 174.900 0.083 0.000 1.421 212 G CA 0.146 45.307 45.100 0.101 0.000 0.902 212 G HN 1.821 nan 8.290 nan 0.000 0.501 213 A N -0.451 122.414 122.820 0.075 0.000 2.594 213 A HA 1.119 5.439 4.320 0.000 0.000 0.295 213 A C 0.302 177.906 177.584 0.034 0.000 1.071 213 A CA 0.321 52.387 52.037 0.049 0.000 0.685 213 A CB 1.411 20.423 19.000 0.020 0.000 1.285 213 A HN 2.735 nan 8.150 nan 0.000 0.405 214 G N -0.447 108.346 108.800 -0.011 0.000 2.341 214 G HA2 0.474 4.434 3.960 0.000 0.000 0.196 214 G HA3 0.474 4.434 3.960 0.000 0.000 0.196 214 G C 0.356 175.222 174.900 -0.056 0.000 1.231 214 G CA 0.073 45.142 45.100 -0.051 0.000 1.155 214 G HN 2.290 nan 8.290 nan 0.000 0.529 215 A N 0.089 122.909 122.820 0.000 0.000 2.981 215 A HA 0.587 4.907 4.320 0.000 0.000 0.280 215 A C 0.131 177.821 177.584 0.177 0.000 1.743 215 A CA 0.575 52.670 52.037 0.098 0.000 1.430 215 A CB -0.765 18.284 19.000 0.081 0.000 1.085 215 A HN 1.727 nan 8.150 nan 0.000 0.597 216 V N 1.931 122.004 119.914 0.266 0.000 2.588 216 V HA 0.297 4.417 4.120 0.000 0.000 0.304 216 V C -0.594 175.650 176.094 0.251 0.000 1.042 216 V CA -0.950 61.488 62.300 0.231 0.000 0.877 216 V CB 2.076 34.011 31.823 0.187 0.000 0.996 216 V HN 0.706 nan 8.190 nan 0.000 0.425 217 D N 2.337 122.845 120.400 0.179 0.000 2.317 217 D HA 0.167 4.807 4.640 0.000 0.000 0.234 217 D C 0.975 177.364 176.300 0.149 0.000 1.112 217 D CA -0.112 53.966 54.000 0.130 0.000 0.840 217 D CB 0.912 41.770 40.800 0.098 0.000 1.078 217 D HN 0.776 nan 8.370 nan 0.000 0.486 218 H N 3.336 122.442 119.070 0.060 0.000 2.319 218 H HA -0.165 4.391 4.556 0.000 0.000 0.299 218 H C 0.830 176.187 175.328 0.048 0.000 1.092 218 H CA 1.642 57.724 56.048 0.057 0.000 1.302 218 H CB 0.708 30.490 29.762 0.034 0.000 1.373 218 H HN 0.423 nan 8.280 nan 0.000 0.497 219 E N 0.785 120.974 120.200 -0.019 0.000 2.038 219 E HA -0.132 4.218 4.350 0.000 0.000 0.195 219 E C 2.431 178.973 176.600 -0.097 0.000 1.000 219 E CA 1.372 57.724 56.400 -0.081 0.000 0.803 219 E CB -0.015 29.674 29.700 -0.019 0.000 0.750 219 E HN 0.435 nan 8.360 nan 0.000 0.448 220 K N -0.208 120.174 120.400 -0.031 0.000 2.063 220 K HA -0.157 4.163 4.320 0.000 0.000 0.208 220 K C 2.153 178.785 176.600 0.054 0.000 1.048 220 K CA 1.142 57.408 56.287 -0.035 0.000 0.928 220 K CB -0.293 32.273 32.500 0.110 0.000 0.713 220 K HN 0.086 nan 8.250 nan 0.000 0.442 221 L N 0.990 122.296 121.223 0.138 0.000 2.131 221 L HA -0.149 4.191 4.340 0.000 0.000 0.210 221 L C 1.940 178.859 176.870 0.082 0.000 1.092 221 L CA 1.277 56.242 54.840 0.208 0.000 0.759 221 L CB -0.070 42.068 42.059 0.131 0.000 0.903 221 L HN -0.092 nan 8.230 nan 0.000 0.435 222 V N -0.696 119.158 119.914 -0.099 0.000 2.427 222 V HA -0.286 3.834 4.120 0.000 0.000 0.248 222 V C 2.446 178.511 176.094 -0.047 0.000 1.051 222 V CA 1.794 64.026 62.300 -0.113 0.000 1.048 222 V CB -0.634 31.061 31.823 -0.213 0.000 0.666 222 V HN 0.542 nan 8.190 nan 0.000 0.456 223 Q N -0.903 118.831 119.800 -0.109 0.000 1.993 223 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 223 Q C 2.273 178.208 176.000 -0.109 0.000 0.984 223 Q CA 2.251 57.949 55.803 -0.176 0.000 0.837 223 Q CB -0.376 28.148 28.738 -0.356 0.000 0.902 223 Q HN 0.659 nan 8.270 nan 0.000 0.423 224 Y N 0.520 120.868 120.300 0.079 0.000 2.193 224 Y HA -0.264 4.286 4.550 0.000 0.000 0.285 224 Y C 2.382 178.440 175.900 0.263 0.000 1.166 224 Y CA 0.997 59.209 58.100 0.186 0.000 1.181 224 Y CB -0.828 37.781 38.460 0.250 0.000 0.976 224 Y HN 0.184 nan 8.280 nan 0.000 0.520 225 A N -0.225 122.802 122.820 0.346 0.000 1.865 225 A HA -0.310 4.010 4.320 0.000 0.000 0.217 225 A C 2.194 179.957 177.584 0.298 0.000 1.191 225 A CA 2.051 54.295 52.037 0.344 0.000 0.623 225 A CB -0.859 18.238 19.000 0.162 0.000 0.826 225 A HN 0.411 nan 8.150 nan 0.000 0.444 226 Q N 0.176 120.064 119.800 0.145 0.000 2.030 226 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 226 Q C 2.059 178.099 176.000 0.066 0.000 0.986 226 Q CA 2.556 58.411 55.803 0.087 0.000 0.843 226 Q CB -0.365 28.381 28.738 0.014 0.000 0.904 226 Q HN 0.672 nan 8.270 nan 0.000 0.420 227 K N -1.408 118.985 120.400 -0.011 0.000 2.032 227 K HA -0.206 4.114 4.320 0.000 0.000 0.209 227 K C 1.405 177.852 176.600 -0.256 0.000 1.048 227 K CA 1.769 57.938 56.287 -0.196 0.000 0.927 227 K CB -0.207 32.066 32.500 -0.379 0.000 0.712 227 K HN 0.333 nan 8.250 nan 0.000 0.441 228 Y N -1.960 118.406 120.300 0.111 0.000 2.497 228 Y HA 0.155 4.705 4.550 0.000 0.000 0.265 228 Y C 1.005 176.857 175.900 -0.080 0.000 1.111 228 Y CA 0.056 58.144 58.100 -0.021 0.000 1.288 228 Y CB 0.524 38.919 38.460 -0.108 0.000 1.082 228 Y HN -0.007 nan 8.280 nan 0.000 0.536 229 F N -1.718 118.398 119.950 0.276 0.000 2.728 229 F HA 0.320 4.847 4.527 0.000 0.000 0.314 229 F C 2.165 177.990 175.800 0.042 0.000 1.094 229 F CA 0.069 58.156 58.000 0.145 0.000 1.217 229 F CB -0.109 38.939 39.000 0.081 0.000 1.056 229 F HN -0.044 nan 8.300 nan 0.000 0.577 230 G N 0.628 109.575 108.800 0.245 0.000 2.469 230 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 230 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 230 G C 1.576 176.540 174.900 0.106 0.000 1.136 230 G CA 1.411 46.594 45.100 0.138 0.000 0.759 230 G HN 0.548 nan 8.290 nan 0.000 0.562 231 H N -0.179 118.923 119.070 0.053 0.000 2.567 231 H HA 0.125 4.681 4.556 0.000 0.000 0.276 231 H C 0.335 175.701 175.328 0.063 0.000 1.016 231 H CA 0.310 56.381 56.048 0.038 0.000 1.186 231 H CB -0.905 28.864 29.762 0.012 0.000 1.351 231 H HN 0.122 nan 8.280 nan 0.000 0.605 232 V N 3.898 123.588 119.914 -0.373 0.000 2.555 232 V HA 0.118 4.238 4.120 0.000 0.000 0.286 232 V C -1.858 174.201 176.094 -0.059 0.000 1.044 232 V CA -1.372 60.783 62.300 -0.241 0.000 1.026 232 V CB 1.204 32.950 31.823 -0.128 0.000 0.981 232 V HN 0.261 nan 8.190 nan 0.000 0.480 233 P HA 0.095 nan 4.420 nan 0.000 0.265 233 P C -0.478 176.829 177.300 0.011 0.000 1.193 233 P CA -0.038 63.067 63.100 0.008 0.000 0.765 233 P CB 0.431 32.143 31.700 0.019 0.000 0.823 234 K N 2.278 122.684 120.400 0.010 0.000 2.144 234 K HA 0.311 4.631 4.320 0.000 0.000 0.270 234 K C -0.001 176.605 176.600 0.010 0.000 1.005 234 K CA -0.431 55.861 56.287 0.009 0.000 0.932 234 K CB 0.511 33.016 32.500 0.007 0.000 1.021 234 K HN 0.346 nan 8.250 nan 0.000 0.462 235 S N 1.764 117.469 115.700 0.008 0.000 2.579 235 S HA -0.021 4.449 4.470 0.000 0.000 0.275 235 S C 0.941 175.544 174.600 0.005 0.000 1.345 235 S CA -0.355 57.850 58.200 0.007 0.000 1.031 235 S CB 0.836 64.039 63.200 0.006 0.000 0.892 235 S HN 0.702 nan 8.310 nan 0.000 0.529 236 E N 0.780 120.982 120.200 0.004 0.000 2.216 236 E HA 0.026 4.376 4.350 0.000 0.000 0.192 236 E C 0.025 176.627 176.600 0.004 0.000 0.988 236 E CA 0.411 56.814 56.400 0.004 0.000 0.834 236 E CB 0.070 29.771 29.700 0.003 0.000 0.772 236 E HN 0.263 nan 8.360 nan 0.000 0.479 237 S N 2.358 118.060 115.700 0.004 0.000 2.078 237 S HA 0.281 4.751 4.470 0.000 0.000 0.168 237 S C -2.432 172.171 174.600 0.004 0.000 1.542 237 S CA -1.053 57.149 58.200 0.004 0.000 1.223 237 S CB 0.775 63.978 63.200 0.004 0.000 1.152 237 S HN 0.063 nan 8.310 nan 0.000 0.452 238 P HA 0.163 nan 4.420 nan 0.000 0.266 238 P C -0.695 176.607 177.300 0.005 0.000 1.195 238 P CA -0.190 62.912 63.100 0.004 0.000 0.768 238 P CB 0.559 32.261 31.700 0.003 0.000 0.838 239 V N 0.860 120.777 119.914 0.005 0.000 2.760 239 V HA 0.552 4.672 4.120 0.000 0.000 0.309 239 V C -2.751 173.346 176.094 0.005 0.000 1.077 239 V CA -2.971 59.333 62.300 0.007 0.000 0.910 239 V CB 1.553 33.382 31.823 0.010 0.000 1.008 239 V HN 0.288 nan 8.190 nan 0.000 0.424 240 P HA 0.250 nan 4.420 nan 0.000 0.265 240 P C 1.163 178.464 177.300 0.002 0.000 1.193 240 P CA 0.006 63.107 63.100 0.001 0.000 0.765 240 P CB 0.642 32.343 31.700 0.003 0.000 0.823 241 L N 2.065 123.284 121.223 -0.005 0.000 2.211 241 L HA -0.253 4.087 4.340 0.000 0.000 0.216 241 L C 2.341 179.212 176.870 0.002 0.000 1.092 241 L CA 2.078 56.914 54.840 -0.006 0.000 0.767 241 L CB -0.891 41.154 42.059 -0.024 0.000 0.894 241 L HN 0.612 nan 8.230 nan 0.000 0.437 242 G N -0.948 107.853 108.800 0.003 0.000 2.426 242 G HA2 -0.119 3.841 3.960 0.000 0.000 0.214 242 G HA3 -0.119 3.841 3.960 0.000 0.000 0.214 242 G C 0.764 175.682 174.900 0.029 0.000 1.156 242 G CA 0.446 45.555 45.100 0.015 0.000 0.802 242 G HN 0.465 nan 8.290 nan 0.000 0.534 243 S N 2.162 117.876 115.700 0.023 0.000 2.561 243 S HA 0.189 4.659 4.470 0.000 0.000 0.294 243 S C -2.075 172.546 174.600 0.034 0.000 1.294 243 S CA -0.893 57.323 58.200 0.027 0.000 1.055 243 S CB 0.433 63.644 63.200 0.020 0.000 0.819 243 S HN 0.283 nan 8.310 nan 0.000 0.503 244 P HA 0.067 nan 4.420 nan 0.000 0.261 244 P C 0.546 177.867 177.300 0.035 0.000 1.183 244 P CA -0.202 62.923 63.100 0.041 0.000 0.761 244 P CB 0.591 32.315 31.700 0.039 0.000 0.785 245 R N 3.316 123.839 120.500 0.038 0.000 2.103 245 R HA -0.041 4.299 4.340 0.000 0.000 0.242 245 R C 1.303 177.616 176.300 0.022 0.000 1.142 245 R CA 2.319 58.437 56.100 0.028 0.000 0.960 245 R CB -0.629 29.687 30.300 0.027 0.000 0.858 245 R HN 0.820 nan 8.270 nan 0.000 0.439 246 G N -2.484 106.331 108.800 0.024 0.000 2.600 246 G HA2 0.106 4.066 3.960 0.000 0.000 0.103 246 G HA3 0.106 4.066 3.960 0.000 0.000 0.103 246 G C -2.414 172.501 174.900 0.025 0.000 1.090 246 G CA -0.591 44.522 45.100 0.021 0.000 1.090 246 G HN 0.120 nan 8.290 nan 0.000 0.500 247 P HA 0.512 nan 4.420 nan 0.000 0.271 247 P C -0.305 177.016 177.300 0.034 0.000 1.233 247 P CA -0.416 62.701 63.100 0.029 0.000 0.764 247 P CB 0.544 32.260 31.700 0.027 0.000 0.825 248 L N 6.960 128.209 121.223 0.045 0.000 2.578 248 L HA 0.066 4.406 4.340 0.000 0.000 0.279 248 L C -1.591 175.321 176.870 0.069 0.000 1.227 248 L CA -0.515 54.360 54.840 0.058 0.000 0.900 248 L CB -1.136 40.965 42.059 0.069 0.000 1.144 248 L HN 0.384 nan 8.230 nan 0.000 0.496 249 P HA 0.113 nan 4.420 nan 0.000 0.269 249 P C -1.091 176.322 177.300 0.187 0.000 1.217 249 P CA -0.198 62.957 63.100 0.093 0.000 0.783 249 P CB 0.670 32.368 31.700 -0.002 0.000 0.898 250 V N 3.588 123.640 119.914 0.230 0.000 2.531 250 V HA 0.465 4.585 4.120 0.000 0.000 0.301 250 V C -1.157 175.083 176.094 0.243 0.000 1.034 250 V CA -1.052 61.380 62.300 0.219 0.000 0.865 250 V CB 0.786 32.691 31.823 0.137 0.000 0.995 250 V HN 0.325 nan 8.190 nan 0.000 0.424 251 F N 7.265 127.259 119.950 0.074 0.000 2.504 251 F HA 0.526 5.053 4.527 0.000 0.000 0.369 251 F C 0.271 176.044 175.800 -0.045 0.000 1.082 251 F CA -0.127 57.847 58.000 -0.043 0.000 1.216 251 F CB 0.184 39.153 39.000 -0.051 0.000 1.108 251 F HN 0.607 nan 8.300 nan 0.000 0.554 252 C N 7.394 126.497 119.300 -0.329 0.000 2.298 252 C HA 0.486 4.946 4.460 0.000 0.000 0.323 252 C C -0.027 174.848 174.990 -0.191 0.000 1.284 252 C CA -1.121 57.811 59.018 -0.143 0.000 1.577 252 C CB 0.427 28.086 27.740 -0.135 0.000 2.249 252 C HN 0.882 nan 8.230 nan 0.000 0.497 253 R N 2.457 122.991 120.500 0.057 0.000 2.543 253 R HA 0.656 4.996 4.340 0.000 0.000 0.277 253 R C 0.119 176.416 176.300 -0.006 0.000 1.074 253 R CA 0.213 56.367 56.100 0.090 0.000 1.076 253 R CB 0.455 30.839 30.300 0.140 0.000 0.993 253 R HN 0.944 nan 8.270 nan 0.000 0.459 254 G N 1.139 109.926 108.800 -0.021 0.000 2.441 254 G HA2 0.350 4.311 3.960 0.000 0.000 0.294 254 G HA3 0.350 4.311 3.960 0.000 0.000 0.294 254 G C -1.901 172.958 174.900 -0.068 0.000 1.393 254 G CA -0.938 44.137 45.100 -0.042 0.000 0.796 254 G HN 0.788 nan 8.290 nan 0.000 0.494 255 E N -0.820 119.318 120.200 -0.104 0.000 2.366 255 E HA 0.722 5.072 4.350 0.000 0.000 0.278 255 E C -1.139 175.304 176.600 -0.262 0.000 0.923 255 E CA -1.180 55.078 56.400 -0.238 0.000 0.761 255 E CB 2.939 32.453 29.700 -0.309 0.000 1.231 255 E HN 0.508 nan 8.360 nan 0.000 0.443 256 R N 2.649 122.919 120.500 -0.383 0.000 2.518 256 R HA 0.315 4.655 4.340 0.000 0.000 0.296 256 R C -1.819 174.279 176.300 -0.337 0.000 1.080 256 R CA -0.591 55.363 56.100 -0.243 0.000 0.922 256 R CB 0.882 31.129 30.300 -0.089 0.000 1.184 256 R HN 0.472 nan 8.270 nan 0.000 0.445 257 F N 5.333 125.268 119.950 -0.025 0.000 2.405 257 F HA 0.447 4.974 4.527 0.000 0.000 0.355 257 F C 0.546 176.310 175.800 -0.060 0.000 1.121 257 F CA -0.572 57.403 58.000 -0.041 0.000 1.112 257 F CB 1.291 40.273 39.000 -0.029 0.000 1.126 257 F HN 0.278 nan 8.300 nan 0.000 0.481 258 I N 4.133 124.749 120.570 0.077 0.000 2.388 258 I HA 0.193 4.363 4.170 0.000 0.000 0.281 258 I C 0.023 176.147 176.117 0.011 0.000 1.046 258 I CA -0.726 60.570 61.300 -0.007 0.000 1.187 258 I CB 0.861 38.781 38.000 -0.134 0.000 1.351 258 I HN 0.499 nan 8.210 nan 0.000 0.472 259 K N 4.725 125.139 120.400 0.024 0.000 2.416 259 K HA 0.075 4.395 4.320 0.000 0.000 0.283 259 K C -0.095 176.497 176.600 -0.014 0.000 1.037 259 K CA 0.407 56.695 56.287 0.002 0.000 0.995 259 K CB 0.532 33.029 32.500 -0.005 0.000 0.938 259 K HN 0.402 nan 8.250 nan 0.000 0.475 260 E N 3.844 124.028 120.200 -0.026 0.000 3.011 260 E HA 0.129 4.479 4.350 0.000 0.000 0.315 260 E C -0.560 176.016 176.600 -0.040 0.000 1.176 260 E CA -0.241 56.138 56.400 -0.035 0.000 0.819 260 E CB -0.130 29.535 29.700 -0.059 0.000 1.508 260 E HN 0.603 nan 8.360 nan 0.000 0.381 261 N N 0.420 119.103 118.700 -0.029 0.000 2.519 261 N HA -0.146 4.594 4.740 0.000 0.000 0.186 261 N C 1.461 176.955 175.510 -0.027 0.000 1.062 261 N CA 1.564 54.596 53.050 -0.029 0.000 0.910 261 N CB 0.117 38.589 38.487 -0.025 0.000 0.958 261 N HN 0.600 nan 8.380 nan 0.000 0.445 262 T N -1.358 113.181 114.554 -0.025 0.000 3.023 262 T HA 0.061 4.411 4.350 0.000 0.000 0.266 262 T C 0.989 175.674 174.700 -0.025 0.000 1.093 262 T CA 0.002 62.092 62.100 -0.017 0.000 1.129 262 T CB -0.098 68.767 68.868 -0.005 0.000 0.899 262 T HN 0.023 nan 8.240 nan 0.000 0.491 263 L N 2.398 123.588 121.223 -0.056 0.000 2.455 263 L HA 0.224 4.564 4.340 0.000 0.000 0.272 263 L C -1.323 175.517 176.870 -0.051 0.000 1.174 263 L CA -1.671 53.115 54.840 -0.089 0.000 0.869 263 L CB 1.053 42.995 42.059 -0.195 0.000 1.130 263 L HN 0.087 nan 8.230 nan 0.000 0.474 264 P HA -0.049 nan 4.420 nan 0.000 0.219 264 P C 0.200 177.494 177.300 -0.010 0.000 1.150 264 P CA 0.777 63.874 63.100 -0.004 0.000 0.814 264 P CB 0.169 31.884 31.700 0.025 0.000 0.787 265 T N -4.331 110.220 114.554 -0.006 0.000 2.908 265 T HA 0.602 4.952 4.350 0.000 0.000 0.290 265 T C -0.404 174.255 174.700 -0.068 0.000 1.034 265 T CA -0.622 61.451 62.100 -0.045 0.000 1.010 265 T CB 1.542 70.385 68.868 -0.042 0.000 1.068 265 T HN -0.310 nan 8.240 nan 0.000 0.481 266 T N 2.080 116.541 114.554 -0.155 0.000 2.856 266 T HA 0.472 4.822 4.350 0.000 0.000 0.283 266 T C -0.859 173.679 174.700 -0.269 0.000 1.008 266 T CA -0.697 61.353 62.100 -0.084 0.000 0.997 266 T CB 0.644 69.482 68.868 -0.050 0.000 0.992 266 T HN 0.669 nan 8.240 nan 0.000 0.454 267 H N 2.451 121.466 119.070 -0.092 0.000 2.505 267 H HA 0.517 5.073 4.556 0.000 0.000 0.338 267 H C -0.902 174.373 175.328 -0.088 0.000 1.057 267 H CA -0.618 55.366 56.048 -0.107 0.000 1.202 267 H CB 1.496 31.277 29.762 0.032 0.000 1.466 267 H HN 0.324 nan 8.280 nan 0.000 0.499 268 I N 2.041 122.561 120.570 -0.083 0.000 2.545 268 I HA 0.483 4.653 4.170 0.000 0.000 0.292 268 I C -0.225 175.913 176.117 0.033 0.000 1.040 268 I CA -0.577 60.711 61.300 -0.021 0.000 1.068 268 I CB 2.112 40.096 38.000 -0.026 0.000 1.251 268 I HN 0.608 nan 8.210 nan 0.000 0.424 269 A N 6.896 129.766 122.820 0.085 0.000 2.335 269 A HA 0.897 5.217 4.320 0.000 0.000 0.304 269 A C -0.839 176.888 177.584 0.239 0.000 1.118 269 A CA -0.389 51.760 52.037 0.187 0.000 0.757 269 A CB 0.684 19.652 19.000 -0.053 0.000 1.188 269 A HN 0.645 nan 8.150 nan 0.000 0.460 270 I N 2.139 122.937 120.570 0.379 0.000 2.406 270 I HA 0.642 4.812 4.170 0.000 0.000 0.290 270 I C 0.350 176.769 176.117 0.502 0.000 0.999 270 I CA -0.294 61.224 61.300 0.364 0.000 1.124 270 I CB 1.962 40.146 38.000 0.307 0.000 1.289 270 I HN 0.754 nan 8.210 nan 0.000 0.441 271 A N 6.633 129.724 122.820 0.451 0.000 2.479 271 A HA 0.989 5.309 4.320 0.000 0.000 0.296 271 A C -1.342 176.479 177.584 0.394 0.000 1.121 271 A CA -0.470 51.851 52.037 0.473 0.000 0.743 271 A CB 1.756 21.109 19.000 0.587 0.000 1.323 271 A HN 0.549 nan 8.150 nan 0.000 0.415 272 L N -0.318 121.036 121.223 0.219 0.000 2.359 272 L HA 0.500 4.840 4.340 0.000 0.000 0.256 272 L C 0.065 176.695 176.870 -0.400 0.000 1.026 272 L CA -0.518 54.178 54.840 -0.240 0.000 0.828 272 L CB 1.909 43.773 42.059 -0.325 0.000 1.406 272 L HN 0.895 nan 8.230 nan 0.000 0.413 273 E N 0.008 119.553 120.200 -1.091 0.000 2.417 273 E HA 0.343 4.693 4.350 0.000 0.000 0.261 273 E C 0.205 176.681 176.600 -0.207 0.000 1.000 273 E CA 0.458 56.532 56.400 -0.544 0.000 0.919 273 E CB 0.716 30.072 29.700 -0.574 0.000 0.955 273 E HN 0.644 nan 8.360 nan 0.000 0.455 274 G N 3.179 112.016 108.800 0.061 0.000 3.022 274 G HA2 0.375 4.335 3.960 0.000 0.000 0.157 274 G HA3 0.375 4.335 3.960 0.000 0.000 0.157 274 G C -0.731 174.257 174.900 0.146 0.000 1.468 274 G CA -0.335 44.852 45.100 0.144 0.000 1.058 274 G HN 0.519 nan 8.290 nan 0.000 0.581 275 V N -0.344 119.675 119.914 0.175 0.000 2.962 275 V HA 0.620 4.740 4.120 0.000 0.000 0.313 275 V C 0.116 176.252 176.094 0.071 0.000 1.099 275 V CA -0.337 62.058 62.300 0.158 0.000 0.971 275 V CB 2.197 34.148 31.823 0.214 0.000 1.028 275 V HN 1.059 nan 8.190 nan 0.000 0.430 276 S N 2.455 118.191 115.700 0.060 0.000 2.687 276 S HA 0.310 4.780 4.470 0.000 0.000 0.283 276 S C 0.552 175.093 174.600 -0.099 0.000 1.170 276 S CA -0.355 57.821 58.200 -0.041 0.000 1.008 276 S CB 0.798 64.034 63.200 0.060 0.000 1.026 276 S HN 0.731 nan 8.310 nan 0.000 0.541 277 W N 1.079 122.310 121.300 -0.116 0.000 2.308 277 W HA -0.176 4.484 4.660 0.000 0.000 0.301 277 W C 2.620 178.877 176.519 -0.437 0.000 1.220 277 W CA 1.402 58.504 57.345 -0.405 0.000 1.240 277 W CB -0.426 28.883 29.460 -0.252 0.000 1.142 277 W HN 0.882 nan 8.180 nan 0.000 0.521 278 S N -0.842 114.884 115.700 0.043 0.000 2.556 278 S HA 0.487 4.957 4.470 0.000 0.000 0.216 278 S C 0.844 175.470 174.600 0.043 0.000 0.970 278 S CA -0.105 58.108 58.200 0.021 0.000 0.912 278 S CB -0.517 62.717 63.200 0.058 0.000 0.790 278 S HN 0.148 nan 8.310 nan 0.000 0.504 279 A N 3.102 125.957 122.820 0.059 0.000 2.565 279 A HA 0.374 4.694 4.320 0.000 0.000 0.237 279 A C -0.975 176.683 177.584 0.122 0.000 1.053 279 A CA -0.941 51.157 52.037 0.102 0.000 0.755 279 A CB -0.135 18.948 19.000 0.139 0.000 0.980 279 A HN 0.280 nan 8.150 nan 0.000 0.506 280 P HA -0.113 nan 4.420 nan 0.000 0.220 280 P C 0.423 177.814 177.300 0.152 0.000 1.148 280 P CA 1.503 64.680 63.100 0.128 0.000 0.803 280 P CB 0.089 31.842 31.700 0.088 0.000 0.782 281 D N -2.400 118.086 120.400 0.144 0.000 2.342 281 D HA -0.082 4.558 4.640 0.000 0.000 0.221 281 D C 1.513 177.821 176.300 0.012 0.000 1.101 281 D CA -0.458 53.612 54.000 0.118 0.000 0.837 281 D CB -1.057 39.891 40.800 0.246 0.000 0.938 281 D HN 0.154 nan 8.370 nan 0.000 0.508 282 Y N 1.438 121.673 120.300 -0.109 0.000 2.069 282 Y HA -0.280 4.270 4.550 0.000 0.000 0.278 282 Y C 1.411 177.080 175.900 -0.385 0.000 1.175 282 Y CA 1.822 59.742 58.100 -0.299 0.000 1.134 282 Y CB -0.540 37.627 38.460 -0.488 0.000 0.965 282 Y HN -0.107 nan 8.280 nan 0.000 0.498 283 F N -1.188 118.660 119.950 -0.170 0.000 2.259 283 F HA -0.137 4.391 4.527 0.000 0.000 0.298 283 F C 2.402 178.006 175.800 -0.326 0.000 1.088 283 F CA 1.223 59.056 58.000 -0.279 0.000 1.358 283 F CB -1.059 37.898 39.000 -0.072 0.000 1.040 283 F HN -0.113 nan 8.300 nan 0.000 0.505 284 V N 0.027 119.847 119.914 -0.156 0.000 2.407 284 V HA -0.286 3.834 4.120 0.000 0.000 0.248 284 V C 2.580 178.255 176.094 -0.698 0.000 1.055 284 V CA 1.681 63.793 62.300 -0.313 0.000 1.049 284 V CB -1.289 30.385 31.823 -0.249 0.000 0.662 284 V HN 0.359 nan 8.190 nan 0.000 0.455 285 A N -0.236 122.001 122.820 -0.971 0.000 1.902 285 A HA -0.134 4.186 4.320 0.000 0.000 0.217 285 A C 2.208 179.453 177.584 -0.565 0.000 1.181 285 A CA 1.638 52.870 52.037 -1.342 0.000 0.623 285 A CB -0.484 18.014 19.000 -0.836 0.000 0.818 285 A HN 0.490 nan 8.150 nan 0.000 0.443 286 L N -0.929 120.019 121.223 -0.458 0.000 2.093 286 L HA -0.175 4.165 4.340 0.000 0.000 0.208 286 L C 3.096 179.865 176.870 -0.169 0.000 1.085 286 L CA 0.939 55.609 54.840 -0.283 0.000 0.755 286 L CB -0.617 41.242 42.059 -0.333 0.000 0.904 286 L HN 0.471 nan 8.230 nan 0.000 0.435 287 A N -0.064 122.644 122.820 -0.188 0.000 1.877 287 A HA -0.199 4.121 4.320 0.000 0.000 0.216 287 A C 2.352 179.892 177.584 -0.072 0.000 1.186 287 A CA 2.354 54.324 52.037 -0.113 0.000 0.620 287 A CB -0.901 18.029 19.000 -0.116 0.000 0.822 287 A HN 0.375 nan 8.150 nan 0.000 0.443 288 T N -0.345 114.134 114.554 -0.126 0.000 2.746 288 T HA -0.201 4.149 4.350 0.000 0.000 0.267 288 T C 2.055 176.888 174.700 0.223 0.000 1.039 288 T CA 1.529 63.649 62.100 0.033 0.000 1.142 288 T CB -0.291 68.527 68.868 -0.083 0.000 0.866 288 T HN 0.644 nan 8.240 nan 0.000 0.444 289 Q N 0.864 120.785 119.800 0.201 0.000 2.061 289 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 289 Q C 2.492 178.495 176.000 0.005 0.000 0.984 289 Q CA 1.717 57.511 55.803 -0.015 0.000 0.846 289 Q CB -0.341 28.263 28.738 -0.224 0.000 0.902 289 Q HN 0.554 nan 8.270 nan 0.000 0.421 290 A N 0.550 123.375 122.820 0.009 0.000 2.019 290 A HA -0.131 4.189 4.320 0.000 0.000 0.219 290 A C 1.958 179.580 177.584 0.062 0.000 1.164 290 A CA 1.040 53.093 52.037 0.026 0.000 0.644 290 A CB -0.529 18.474 19.000 0.005 0.000 0.805 290 A HN 0.509 nan 8.150 nan 0.000 0.449 291 I N -0.616 120.002 120.570 0.079 0.000 2.394 291 I HA -0.175 3.995 4.170 0.000 0.000 0.251 291 I C 2.141 178.336 176.117 0.130 0.000 1.136 291 I CA 0.856 62.213 61.300 0.096 0.000 1.425 291 I CB 0.004 38.063 38.000 0.099 0.000 1.079 291 I HN 0.172 nan 8.210 nan 0.000 0.425 292 V N 0.369 120.383 119.914 0.166 0.000 2.407 292 V HA 0.082 4.202 4.120 0.000 0.000 0.245 292 V C 1.504 177.720 176.094 0.202 0.000 1.041 292 V CA 1.071 63.483 62.300 0.186 0.000 1.040 292 V CB -1.234 30.736 31.823 0.246 0.000 0.671 292 V HN 0.664 nan 8.190 nan 0.000 0.455 293 G N 0.987 109.890 108.800 0.172 0.000 2.601 293 G HA2 -0.246 3.714 3.960 0.000 0.000 0.261 293 G HA3 -0.246 3.714 3.960 0.000 0.000 0.261 293 G C -0.292 174.789 174.900 0.302 0.000 1.289 293 G CA 0.264 45.476 45.100 0.187 0.000 0.920 293 G HN 0.483 nan 8.290 nan 0.000 0.571 294 N N -1.356 117.475 118.700 0.218 0.000 2.653 294 N HA 0.737 5.477 4.740 0.000 0.000 0.294 294 N C -1.185 174.243 175.510 -0.136 0.000 1.305 294 N CA 0.014 53.126 53.050 0.104 0.000 0.827 294 N CB 2.007 40.526 38.487 0.053 0.000 1.415 294 N HN 0.995 nan 8.380 nan 0.000 0.546 295 W N 0.327 121.192 121.300 -0.725 0.000 3.818 295 W HA 0.289 4.949 4.660 0.000 0.000 0.283 295 W C -2.209 174.024 176.519 -0.476 0.000 1.265 295 W CA -0.420 56.513 57.345 -0.688 0.000 1.226 295 W CB 1.073 29.879 29.460 -1.089 0.000 1.281 295 W HN 0.285 nan 8.180 nan 0.000 0.539 296 D N 4.875 124.602 120.400 -1.122 0.000 2.649 296 D HA 0.231 4.871 4.640 0.000 0.000 0.249 296 D C 0.901 176.190 176.300 -1.686 0.000 1.112 296 D CA -0.461 52.890 54.000 -1.082 0.000 0.850 296 D CB 2.199 42.680 40.800 -0.531 0.000 1.399 296 D HN 0.725 nan 8.370 nan 0.000 0.503 297 R N 2.715 122.272 120.500 -1.572 0.000 2.133 297 R HA -0.220 4.120 4.340 0.000 0.000 0.247 297 R C 1.477 177.486 176.300 -0.486 0.000 1.151 297 R CA 2.254 57.739 56.100 -1.025 0.000 0.971 297 R CB 0.071 30.155 30.300 -0.360 0.000 0.866 297 R HN 0.469 nan 8.270 nan 0.000 0.447 298 A N 0.291 122.870 122.820 -0.402 0.000 1.887 298 A HA 0.050 4.370 4.320 0.000 0.000 0.212 298 A C 1.956 179.411 177.584 -0.215 0.000 1.198 298 A CA 0.461 52.363 52.037 -0.226 0.000 0.628 298 A CB 0.012 18.916 19.000 -0.159 0.000 0.847 298 A HN 0.213 nan 8.150 nan 0.000 0.449 299 I N -1.001 119.406 120.570 -0.272 0.000 2.480 299 I HA 0.157 4.327 4.170 0.000 0.000 0.251 299 I C 1.673 177.671 176.117 -0.198 0.000 1.124 299 I CA 1.578 62.756 61.300 -0.202 0.000 1.444 299 I CB -1.811 36.080 38.000 -0.182 0.000 1.098 299 I HN 0.522 nan 8.210 nan 0.000 0.428 300 G N 1.282 109.874 108.800 -0.346 0.000 2.464 300 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 300 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 300 G C 0.645 175.461 174.900 -0.141 0.000 1.186 300 G CA 0.471 45.459 45.100 -0.188 0.000 1.010 300 G HN 0.257 nan 8.290 nan 0.000 0.585 301 T N -2.057 112.524 114.554 0.044 0.000 3.014 301 T HA 0.469 4.819 4.350 0.000 0.000 0.250 301 T C 2.366 177.077 174.700 0.020 0.000 1.060 301 T CA 1.686 63.825 62.100 0.065 0.000 1.040 301 T CB 0.457 69.409 68.868 0.140 0.000 0.971 301 T HN 2.812 nan 8.240 nan 0.000 0.497 302 G N 1.029 109.832 108.800 0.006 0.000 2.160 302 G HA2 -0.176 3.784 3.960 0.000 0.000 0.244 302 G HA3 -0.176 3.784 3.960 0.000 0.000 0.244 302 G C 0.030 174.942 174.900 0.020 0.000 1.022 302 G CA 0.249 45.350 45.100 0.002 0.000 0.741 302 G HN 0.805 nan 8.290 nan 0.000 0.508 303 T N -0.658 113.916 114.554 0.034 0.000 2.909 303 T HA 0.415 4.765 4.350 0.000 0.000 0.299 303 T C 1.061 175.785 174.700 0.039 0.000 1.073 303 T CA -0.075 62.048 62.100 0.040 0.000 0.999 303 T CB 1.699 70.599 68.868 0.055 0.000 1.098 303 T HN 0.151 nan 8.240 nan 0.000 0.477 304 N N 1.037 119.757 118.700 0.033 0.000 2.244 304 N HA -0.059 4.681 4.740 0.000 0.000 0.183 304 N C -0.137 175.395 175.510 0.037 0.000 1.016 304 N CA 0.607 53.676 53.050 0.031 0.000 0.866 304 N CB 0.275 38.777 38.487 0.025 0.000 0.980 304 N HN 0.377 nan 8.380 nan 0.000 0.430 305 S N 1.630 117.355 115.700 0.041 0.000 2.707 305 S HA 0.448 4.918 4.470 0.000 0.000 0.312 305 S C -2.584 172.050 174.600 0.056 0.000 1.116 305 S CA -0.956 57.270 58.200 0.044 0.000 1.078 305 S CB 2.195 65.416 63.200 0.036 0.000 0.997 305 S HN 0.148 nan 8.310 nan 0.000 0.477 306 P HA 0.274 nan 4.420 nan 0.000 0.274 306 P C -0.093 177.244 177.300 0.062 0.000 1.231 306 P CA -0.498 62.652 63.100 0.083 0.000 0.790 306 P CB 0.561 32.321 31.700 0.101 0.000 0.951 307 S N 2.079 117.823 115.700 0.072 0.000 2.624 307 S HA 0.249 4.719 4.470 0.000 0.000 0.263 307 S C -1.715 172.894 174.600 0.015 0.000 1.287 307 S CA -0.855 57.375 58.200 0.051 0.000 0.990 307 S CB 0.033 63.275 63.200 0.071 0.000 0.950 307 S HN 0.218 nan 8.310 nan 0.000 0.561 308 P HA -0.086 nan 4.420 nan 0.000 0.218 308 P C 1.604 178.862 177.300 -0.069 0.000 1.148 308 P CA 0.503 63.585 63.100 -0.030 0.000 0.822 308 P CB -0.042 31.644 31.700 -0.024 0.000 0.784 309 L N -0.171 121.006 121.223 -0.077 0.000 2.027 309 L HA -0.071 4.269 4.340 0.000 0.000 0.206 309 L C 2.212 178.987 176.870 -0.158 0.000 1.074 309 L CA 2.186 56.935 54.840 -0.151 0.000 0.745 309 L CB -1.581 40.353 42.059 -0.207 0.000 0.898 309 L HN -0.113 nan 8.230 nan 0.000 0.433 310 A N -0.986 121.800 122.820 -0.056 0.000 1.933 310 A HA -0.134 4.186 4.320 0.000 0.000 0.218 310 A C 2.271 179.658 177.584 -0.328 0.000 1.175 310 A CA 1.980 53.896 52.037 -0.202 0.000 0.628 310 A CB -1.134 17.893 19.000 0.045 0.000 0.814 310 A HN 0.342 nan 8.150 nan 0.000 0.444 311 V N -0.227 119.602 119.914 -0.143 0.000 2.295 311 V HA -0.244 3.876 4.120 0.000 0.000 0.246 311 V C 3.079 179.079 176.094 -0.156 0.000 1.049 311 V CA 1.974 64.212 62.300 -0.102 0.000 1.024 311 V CB -1.216 30.580 31.823 -0.045 0.000 0.648 311 V HN 0.618 nan 8.190 nan 0.000 0.447 312 A N -0.018 122.699 122.820 -0.172 0.000 1.908 312 A HA -0.155 4.165 4.320 0.000 0.000 0.218 312 A C 2.418 179.848 177.584 -0.257 0.000 1.181 312 A CA 2.153 54.087 52.037 -0.172 0.000 0.627 312 A CB -0.836 18.070 19.000 -0.156 0.000 0.818 312 A HN 0.596 nan 8.150 nan 0.000 0.445 313 A N 0.147 122.702 122.820 -0.442 0.000 1.978 313 A HA -0.106 4.214 4.320 0.000 0.000 0.220 313 A C 2.432 179.640 177.584 -0.625 0.000 1.170 313 A CA 2.362 53.987 52.037 -0.687 0.000 0.636 313 A CB -0.783 17.470 19.000 -1.246 0.000 0.810 313 A HN 1.079 nan 8.150 nan 0.000 0.448 314 S N -1.219 114.213 115.700 -0.446 0.000 2.528 314 S HA 0.110 4.580 4.470 0.000 0.000 0.219 314 S C 0.843 175.469 174.600 0.044 0.000 0.985 314 S CA -0.169 58.050 58.200 0.032 0.000 0.914 314 S CB -0.184 63.164 63.200 0.247 0.000 0.776 314 S HN 0.645 nan 8.310 nan 0.000 0.526 315 Q N 2.407 122.187 119.800 -0.033 0.000 2.382 315 Q HA 0.217 4.557 4.340 0.000 0.000 0.229 315 Q C -0.199 175.809 176.000 0.012 0.000 1.006 315 Q CA -0.258 55.542 55.803 -0.004 0.000 0.916 315 Q CB 0.251 28.974 28.738 -0.026 0.000 1.235 315 Q HN 0.667 nan 8.270 nan 0.000 0.512 316 N N 0.386 119.097 118.700 0.018 0.000 2.726 316 N HA -0.310 4.430 4.740 0.000 0.000 0.287 316 N C 0.425 175.959 175.510 0.040 0.000 1.052 316 N CA 0.722 53.786 53.050 0.023 0.000 0.805 316 N CB -1.471 37.022 38.487 0.010 0.000 0.944 316 N HN 1.040 nan 8.380 nan 0.000 0.574 317 G N -0.553 108.282 108.800 0.058 0.000 2.241 317 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 317 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 317 G C 0.076 175.064 174.900 0.146 0.000 0.998 317 G CA 1.150 46.298 45.100 0.079 0.000 0.621 317 G HN 2.513 nan 8.290 nan 0.000 0.519 318 S N -2.430 113.360 115.700 0.151 0.000 2.996 318 S HA -0.026 4.444 4.470 0.000 0.000 0.849 318 S C 0.231 174.932 174.600 0.169 0.000 0.950 318 S CA 0.465 58.789 58.200 0.207 0.000 1.370 318 S CB -1.075 62.344 63.200 0.365 0.000 0.976 318 S HN 1.375 nan 8.310 nan 0.000 0.237 319 L N 1.332 122.525 121.223 -0.049 0.000 2.766 319 L HA 0.718 5.058 4.340 0.000 0.000 0.242 319 L C 0.990 177.485 176.870 -0.624 0.000 1.136 319 L CA 0.545 55.281 54.840 -0.174 0.000 0.933 319 L CB 0.037 41.997 42.059 -0.166 0.000 1.241 319 L HN 1.202 nan 8.230 nan 0.000 0.522 320 A N -0.872 121.478 122.820 -0.785 0.000 2.490 320 A HA 0.377 4.697 4.320 0.000 0.000 0.292 320 A C -0.514 177.010 177.584 -0.099 0.000 1.047 320 A CA -0.545 51.028 52.037 -0.773 0.000 0.632 320 A CB 0.479 19.349 19.000 -0.218 0.000 1.323 320 A HN -0.099 nan 8.150 nan 0.000 0.448 321 N N 0.069 118.772 118.700 0.004 0.000 2.336 321 N HA 0.150 4.890 4.740 0.000 0.000 0.177 321 N C 0.406 175.877 175.510 -0.065 0.000 1.018 321 N CA 1.581 54.651 53.050 0.034 0.000 0.878 321 N CB 0.159 38.648 38.487 0.003 0.000 0.997 321 N HN 1.174 nan 8.380 nan 0.000 0.433 322 S N -1.077 114.643 115.700 0.033 0.000 2.578 322 S HA 0.514 4.984 4.470 0.000 0.000 0.272 322 S C -1.752 172.938 174.600 0.151 0.000 1.145 322 S CA -1.061 57.152 58.200 0.022 0.000 0.835 322 S CB 1.130 64.265 63.200 -0.107 0.000 1.104 322 S HN 0.217 nan 8.310 nan 0.000 0.458 323 Y N -0.341 120.082 120.300 0.204 0.000 2.504 323 Y HA 0.844 5.394 4.550 0.000 0.000 0.344 323 Y C -0.957 175.053 175.900 0.182 0.000 1.023 323 Y CA -1.491 56.686 58.100 0.129 0.000 1.020 323 Y CB 1.601 40.114 38.460 0.090 0.000 1.282 323 Y HN 1.032 nan 8.280 nan 0.000 0.454 324 M N 3.646 123.535 119.600 0.481 0.000 2.213 324 M HA 0.587 5.067 4.480 0.000 0.000 0.286 324 M C -1.624 174.932 176.300 0.427 0.000 1.008 324 M CA -0.377 55.177 55.300 0.422 0.000 0.937 324 M CB 1.903 34.751 32.600 0.413 0.000 1.600 324 M HN 0.822 nan 8.290 nan 0.000 0.450 325 S N 4.777 120.645 115.700 0.280 0.000 2.565 325 S HA 0.641 5.111 4.470 0.000 0.000 0.276 325 S C -0.785 173.846 174.600 0.050 0.000 1.326 325 S CA -0.378 57.858 58.200 0.061 0.000 1.045 325 S CB 0.331 63.489 63.200 -0.070 0.000 0.918 325 S HN 0.533 nan 8.310 nan 0.000 0.505 326 F N -0.234 119.633 119.950 -0.139 0.000 2.629 326 F HA 0.872 5.399 4.527 0.000 0.000 0.316 326 F C -0.457 175.181 175.800 -0.270 0.000 1.081 326 F CA -1.047 56.871 58.000 -0.136 0.000 0.954 326 F CB 1.497 40.494 39.000 -0.005 0.000 1.337 326 F HN 0.428 nan 8.300 nan 0.000 0.474 327 S N 0.678 116.388 115.700 0.017 0.000 2.603 327 S HA 0.701 5.171 4.470 0.000 0.000 0.274 327 S C -1.592 173.044 174.600 0.060 0.000 1.168 327 S CA -0.283 57.894 58.200 -0.039 0.000 0.963 327 S CB 1.505 64.620 63.200 -0.143 0.000 1.078 327 S HN 0.928 nan 8.310 nan 0.000 0.477 328 T N 3.507 118.106 114.554 0.075 0.000 2.841 328 T HA 0.689 5.039 4.350 0.000 0.000 0.283 328 T C -0.837 173.628 174.700 -0.391 0.000 1.000 328 T CA -0.526 61.485 62.100 -0.148 0.000 0.977 328 T CB 1.735 70.556 68.868 -0.079 0.000 0.979 328 T HN 0.502 nan 8.240 nan 0.000 0.446 329 S N 1.325 116.544 115.700 -0.801 0.000 2.568 329 S HA 0.818 5.288 4.470 0.000 0.000 0.293 329 S C -1.565 172.175 174.600 -1.434 0.000 1.089 329 S CA -0.656 56.883 58.200 -1.103 0.000 0.945 329 S CB 0.938 63.311 63.200 -1.380 0.000 1.077 329 S HN 0.581 nan 8.310 nan 0.000 0.485 330 Y N -0.415 119.578 120.300 -0.512 0.000 2.638 330 Y HA 0.587 5.137 4.550 0.000 0.000 0.339 330 Y C 1.054 176.976 175.900 0.037 0.000 1.084 330 Y CA -1.004 57.048 58.100 -0.080 0.000 1.068 330 Y CB 0.739 39.222 38.460 0.038 0.000 1.294 330 Y HN 0.687 nan 8.280 nan 0.000 0.480 331 A N 0.170 123.304 122.820 0.524 0.000 1.940 331 A HA -0.188 4.132 4.320 0.000 0.000 0.219 331 A C 0.918 178.634 177.584 0.220 0.000 1.176 331 A CA 2.456 54.732 52.037 0.397 0.000 0.631 331 A CB -0.690 18.483 19.000 0.288 0.000 0.814 331 A HN 0.795 nan 8.150 nan 0.000 0.446 332 D N -2.844 117.669 120.400 0.188 0.000 2.513 332 D HA 0.386 5.026 4.640 0.000 0.000 0.222 332 D C 0.229 176.618 176.300 0.149 0.000 1.210 332 D CA 0.555 54.636 54.000 0.135 0.000 0.825 332 D CB 0.075 40.932 40.800 0.094 0.000 1.037 332 D HN 0.195 nan 8.370 nan 0.000 0.506 333 S N -1.734 114.085 115.700 0.198 0.000 2.655 333 S HA 0.751 5.221 4.470 0.000 0.000 0.266 333 S C -1.345 173.420 174.600 0.275 0.000 1.149 333 S CA -0.240 58.115 58.200 0.259 0.000 0.818 333 S CB 1.202 64.593 63.200 0.318 0.000 1.130 333 S HN 0.493 nan 8.310 nan 0.000 0.476 334 G N 0.390 109.383 108.800 0.322 0.000 2.646 334 G HA2 0.611 4.571 3.960 0.000 0.000 0.291 334 G HA3 0.611 4.571 3.960 0.000 0.000 0.291 334 G C -2.356 172.734 174.900 0.317 0.000 1.445 334 G CA -0.607 44.626 45.100 0.222 0.000 0.814 334 G HN 0.756 nan 8.290 nan 0.000 0.495 335 L N -0.211 121.185 121.223 0.289 0.000 2.408 335 L HA 0.704 5.044 4.340 0.000 0.000 0.268 335 L C -1.391 175.699 176.870 0.365 0.000 0.986 335 L CA -0.641 54.431 54.840 0.386 0.000 0.820 335 L CB 2.808 45.136 42.059 0.448 0.000 1.303 335 L HN 0.690 nan 8.230 nan 0.000 0.411 336 W N 2.951 124.261 121.300 0.018 0.000 2.957 336 W HA 0.705 5.365 4.660 0.000 0.000 0.336 336 W C -0.172 176.059 176.519 -0.480 0.000 1.087 336 W CA 0.026 57.215 57.345 -0.259 0.000 1.235 336 W CB 2.116 31.524 29.460 -0.085 0.000 1.399 336 W HN 0.638 nan 8.180 nan 0.000 0.480 337 G N 3.191 111.288 108.800 -1.172 0.000 2.356 337 G HA2 0.415 4.375 3.960 0.000 0.000 0.281 337 G HA3 0.415 4.375 3.960 0.000 0.000 0.281 337 G C -2.117 172.463 174.900 -0.534 0.000 1.246 337 G CA -1.021 43.713 45.100 -0.610 0.000 0.889 337 G HN 0.520 nan 8.290 nan 0.000 0.486 338 M N 0.001 119.752 119.600 0.251 0.000 2.535 338 M HA 0.797 5.277 4.480 0.000 0.000 0.314 338 M C -1.901 174.786 176.300 0.646 0.000 1.153 338 M CA -1.171 54.354 55.300 0.375 0.000 0.924 338 M CB 1.956 34.647 32.600 0.150 0.000 1.710 338 M HN 0.665 nan 8.290 nan 0.000 0.451 339 Y N 5.120 125.698 120.300 0.463 0.000 2.331 339 Y HA 0.767 5.317 4.550 0.000 0.000 0.334 339 Y C -1.677 174.358 175.900 0.225 0.000 0.960 339 Y CA -1.250 57.040 58.100 0.316 0.000 1.130 339 Y CB 0.906 39.583 38.460 0.362 0.000 1.164 339 Y HN 0.696 nan 8.280 nan 0.000 0.458 340 I N 6.238 126.590 120.570 -0.363 0.000 2.603 340 I HA 0.605 4.775 4.170 0.000 0.000 0.300 340 I C -1.081 174.698 176.117 -0.564 0.000 1.017 340 I CA -1.317 59.789 61.300 -0.322 0.000 1.098 340 I CB 2.064 39.975 38.000 -0.147 0.000 1.279 340 I HN 0.293 nan 8.210 nan 0.000 0.437 341 V N 3.277 122.962 119.914 -0.383 0.000 2.482 341 V HA 0.486 4.606 4.120 0.000 0.000 0.295 341 V C -0.045 175.909 176.094 -0.234 0.000 1.026 341 V CA -0.401 61.641 62.300 -0.430 0.000 0.856 341 V CB 1.896 33.500 31.823 -0.365 0.000 1.001 341 V HN 0.945 nan 8.190 nan 0.000 0.424 342 T N -0.120 114.311 114.554 -0.206 0.000 2.926 342 T HA 0.505 4.855 4.350 0.000 0.000 0.289 342 T C -0.741 174.012 174.700 0.088 0.000 1.054 342 T CA -0.741 61.356 62.100 -0.005 0.000 1.015 342 T CB 2.149 71.025 68.868 0.014 0.000 1.167 342 T HN 0.518 nan 8.240 nan 0.000 0.526 343 D N 0.532 121.143 120.400 0.352 0.000 2.317 343 D HA 0.206 4.846 4.640 0.000 0.000 0.252 343 D C 0.951 177.254 176.300 0.005 0.000 1.174 343 D CA -0.169 53.872 54.000 0.069 0.000 0.866 343 D CB 1.370 42.098 40.800 -0.120 0.000 1.127 343 D HN 0.536 nan 8.370 nan 0.000 0.467 344 S N 3.410 119.096 115.700 -0.023 0.000 2.440 344 S HA -0.115 4.355 4.470 0.000 0.000 0.238 344 S C 1.241 175.814 174.600 -0.045 0.000 1.010 344 S CA 0.750 58.932 58.200 -0.031 0.000 0.972 344 S CB 0.079 63.258 63.200 -0.035 0.000 0.774 344 S HN 0.577 nan 8.310 nan 0.000 0.501 345 N N -0.076 118.585 118.700 -0.065 0.000 2.220 345 N HA 0.142 4.882 4.740 0.000 0.000 0.195 345 N C 1.041 176.485 175.510 -0.111 0.000 1.123 345 N CA 0.308 53.313 53.050 -0.074 0.000 0.874 345 N CB 0.481 38.930 38.487 -0.062 0.000 0.995 345 N HN 0.228 nan 8.380 nan 0.000 0.498 346 E N -0.233 119.855 120.200 -0.188 0.000 2.453 346 E HA 0.171 4.521 4.350 0.000 0.000 0.211 346 E C -0.491 175.917 176.600 -0.321 0.000 0.897 346 E CA 0.392 56.614 56.400 -0.296 0.000 1.063 346 E CB 0.404 29.835 29.700 -0.448 0.000 1.080 346 E HN 0.367 nan 8.360 nan 0.000 0.512 347 H N -0.233 118.821 119.070 -0.027 0.000 2.457 347 H HA 0.377 4.933 4.556 0.000 0.000 0.335 347 H C -0.480 174.822 175.328 -0.043 0.000 1.115 347 H CA -0.923 55.107 56.048 -0.030 0.000 1.219 347 H CB 1.001 30.747 29.762 -0.026 0.000 1.471 347 H HN -0.140 nan 8.280 nan 0.000 0.491 348 N N 3.161 121.919 118.700 0.097 0.000 2.469 348 N HA -0.005 4.735 4.740 0.000 0.000 0.239 348 N C 0.695 176.202 175.510 -0.005 0.000 1.053 348 N CA -0.039 53.021 53.050 0.016 0.000 0.937 348 N CB 0.716 39.199 38.487 -0.006 0.000 1.163 348 N HN 0.428 nan 8.380 nan 0.000 0.509 349 V N 4.451 124.352 119.914 -0.022 0.000 2.380 349 V HA -0.259 3.861 4.120 0.000 0.000 0.251 349 V C 2.518 178.564 176.094 -0.081 0.000 1.063 349 V CA 1.649 63.919 62.300 -0.050 0.000 1.055 349 V CB -0.519 31.278 31.823 -0.044 0.000 0.657 349 V HN 0.681 nan 8.190 nan 0.000 0.455 350 R N -0.483 119.955 120.500 -0.105 0.000 2.103 350 R HA -0.177 4.163 4.340 0.000 0.000 0.242 350 R C 2.269 178.517 176.300 -0.086 0.000 1.142 350 R CA 1.716 57.728 56.100 -0.146 0.000 0.960 350 R CB -0.331 29.854 30.300 -0.191 0.000 0.858 350 R HN 0.481 nan 8.270 nan 0.000 0.439 351 L N -0.100 121.083 121.223 -0.067 0.000 2.017 351 L HA -0.215 4.125 4.340 0.000 0.000 0.208 351 L C 2.488 179.303 176.870 -0.092 0.000 1.073 351 L CA 0.911 55.715 54.840 -0.059 0.000 0.745 351 L CB -0.534 41.499 42.059 -0.044 0.000 0.894 351 L HN 0.239 nan 8.230 nan 0.000 0.432 352 I N -0.402 120.100 120.570 -0.114 0.000 2.315 352 I HA -0.180 3.990 4.170 0.000 0.000 0.248 352 I C 2.243 178.254 176.117 -0.177 0.000 1.117 352 I CA 1.290 62.495 61.300 -0.159 0.000 1.404 352 I CB -0.130 37.772 38.000 -0.163 0.000 1.071 352 I HN -0.112 nan 8.210 nan 0.000 0.419 353 V N 1.170 121.003 119.914 -0.135 0.000 2.343 353 V HA -0.321 3.800 4.120 0.000 0.000 0.247 353 V C 2.213 178.232 176.094 -0.125 0.000 1.051 353 V CA 2.458 64.678 62.300 -0.132 0.000 1.036 353 V CB -1.214 30.572 31.823 -0.061 0.000 0.654 353 V HN 0.515 nan 8.190 nan 0.000 0.451 354 N N -0.281 118.383 118.700 -0.060 0.000 2.069 354 N HA -0.204 4.536 4.740 0.000 0.000 0.191 354 N C 1.864 177.303 175.510 -0.119 0.000 1.031 354 N CA 1.382 54.411 53.050 -0.035 0.000 0.852 354 N CB -0.132 38.357 38.487 0.003 0.000 1.018 354 N HN 0.444 nan 8.380 nan 0.000 0.423 355 E N 0.956 121.059 120.200 -0.161 0.000 2.077 355 E HA -0.138 4.212 4.350 0.000 0.000 0.193 355 E C 2.093 178.514 176.600 -0.298 0.000 0.989 355 E CA 0.732 57.009 56.400 -0.204 0.000 0.800 355 E CB -0.232 29.335 29.700 -0.222 0.000 0.746 355 E HN 0.497 nan 8.360 nan 0.000 0.452 356 I N 0.848 121.175 120.570 -0.405 0.000 2.179 356 I HA -0.274 3.896 4.170 0.000 0.000 0.242 356 I C 2.455 178.157 176.117 -0.692 0.000 1.088 356 I CA 0.926 61.844 61.300 -0.636 0.000 1.357 356 I CB -0.299 37.268 38.000 -0.722 0.000 1.051 356 I HN 0.055 nan 8.210 nan 0.000 0.409 357 L N 0.514 121.465 121.223 -0.453 0.000 2.093 357 L HA -0.216 4.125 4.340 0.000 0.000 0.208 357 L C 2.611 179.418 176.870 -0.104 0.000 1.085 357 L CA 1.301 55.995 54.840 -0.242 0.000 0.755 357 L CB -0.616 41.391 42.059 -0.087 0.000 0.904 357 L HN 0.254 nan 8.230 nan 0.000 0.435 358 K N 0.535 120.858 120.400 -0.128 0.000 2.057 358 K HA -0.264 4.056 4.320 0.000 0.000 0.207 358 K C 2.059 178.635 176.600 -0.040 0.000 1.049 358 K CA 1.733 57.979 56.287 -0.068 0.000 0.931 358 K CB 0.095 32.545 32.500 -0.083 0.000 0.714 358 K HN 0.090 nan 8.250 nan 0.000 0.440 359 E N -0.056 120.083 120.200 -0.102 0.000 2.077 359 E HA -0.183 4.167 4.350 0.000 0.000 0.193 359 E C 1.582 178.276 176.600 0.157 0.000 0.989 359 E CA 1.534 57.916 56.400 -0.031 0.000 0.800 359 E CB -0.235 29.384 29.700 -0.135 0.000 0.746 359 E HN 0.369 nan 8.360 nan 0.000 0.452 360 W N 1.191 122.503 121.300 0.021 0.000 2.363 360 W HA -0.056 4.604 4.660 0.000 0.000 0.296 360 W C 1.953 178.484 176.519 0.019 0.000 1.212 360 W CA 1.105 58.483 57.345 0.055 0.000 1.260 360 W CB -0.644 28.859 29.460 0.071 0.000 1.131 360 W HN 0.200 nan 8.180 nan 0.000 0.530 361 K N -0.140 120.392 120.400 0.219 0.000 2.148 361 K HA -0.142 4.178 4.320 0.000 0.000 0.204 361 K C 2.088 178.739 176.600 0.084 0.000 1.050 361 K CA 1.149 57.504 56.287 0.113 0.000 0.942 361 K CB -0.342 32.196 32.500 0.063 0.000 0.724 361 K HN 0.005 nan 8.250 nan 0.000 0.446 362 R N 1.460 122.010 120.500 0.084 0.000 2.083 362 R HA -0.134 4.206 4.340 0.000 0.000 0.237 362 R C 2.156 178.501 176.300 0.074 0.000 1.137 362 R CA 1.448 57.586 56.100 0.062 0.000 0.951 362 R CB -0.240 30.092 30.300 0.054 0.000 0.851 362 R HN 0.136 nan 8.270 nan 0.000 0.434 363 I N 0.755 121.392 120.570 0.111 0.000 2.179 363 I HA -0.282 3.888 4.170 0.000 0.000 0.242 363 I C 2.277 178.437 176.117 0.070 0.000 1.088 363 I CA 1.457 62.819 61.300 0.104 0.000 1.357 363 I CB -0.322 37.770 38.000 0.152 0.000 1.051 363 I HN 0.207 nan 8.210 nan 0.000 0.409 364 K N 0.658 121.096 120.400 0.063 0.000 2.211 364 K HA -0.142 4.178 4.320 0.000 0.000 0.204 364 K C 1.969 178.581 176.600 0.020 0.000 1.047 364 K CA 1.749 58.051 56.287 0.025 0.000 0.935 364 K CB -0.156 32.350 32.500 0.009 0.000 0.728 364 K HN 0.397 nan 8.250 nan 0.000 0.452 365 S N -0.880 114.836 115.700 0.028 0.000 2.631 365 S HA 0.118 4.588 4.470 0.000 0.000 0.217 365 S C 1.287 175.899 174.600 0.019 0.000 0.958 365 S CA 0.341 58.552 58.200 0.018 0.000 0.920 365 S CB 0.382 63.592 63.200 0.017 0.000 0.776 365 S HN 0.419 nan 8.310 nan 0.000 0.517 366 G N 1.236 110.052 108.800 0.027 0.000 2.189 366 G HA2 -0.303 3.657 3.960 0.000 0.000 0.267 366 G HA3 -0.303 3.657 3.960 0.000 0.000 0.267 366 G C 0.307 175.222 174.900 0.026 0.000 0.975 366 G CA 0.412 45.528 45.100 0.026 0.000 0.644 366 G HN 0.511 nan 8.290 nan 0.000 0.537 367 K N 0.987 121.403 120.400 0.027 0.000 3.245 367 K HA 0.428 4.748 4.320 0.000 0.000 0.285 367 K C 0.961 177.579 176.600 0.030 0.000 1.156 367 K CA 0.224 56.526 56.287 0.025 0.000 1.162 367 K CB -0.728 31.785 32.500 0.021 0.000 1.365 367 K HN 0.756 nan 8.250 nan 0.000 0.316 368 I N -2.815 117.774 120.570 0.031 0.000 2.646 368 I HA 0.513 4.683 4.170 0.000 0.000 0.299 368 I C 0.077 176.209 176.117 0.026 0.000 1.036 368 I CA -1.131 60.190 61.300 0.034 0.000 1.074 368 I CB 2.216 40.243 38.000 0.044 0.000 1.258 368 I HN 0.003 nan 8.210 nan 0.000 0.430 369 S N 2.091 117.806 115.700 0.025 0.000 2.652 369 S HA 0.255 4.725 4.470 0.000 0.000 0.270 369 S C 0.409 175.019 174.600 0.017 0.000 1.243 369 S CA -0.373 57.838 58.200 0.019 0.000 0.999 369 S CB 1.513 64.725 63.200 0.019 0.000 0.973 369 S HN 0.713 nan 8.310 nan 0.000 0.544 370 D N 1.496 121.904 120.400 0.013 0.000 2.117 370 D HA -0.044 4.596 4.640 0.000 0.000 0.197 370 D C 2.217 178.523 176.300 0.010 0.000 0.987 370 D CA 1.813 55.818 54.000 0.010 0.000 0.829 370 D CB -0.854 39.951 40.800 0.008 0.000 0.961 370 D HN 0.712 nan 8.370 nan 0.000 0.460 371 A N 1.457 124.284 122.820 0.013 0.000 1.883 371 A HA -0.235 4.085 4.320 0.000 0.000 0.217 371 A C 2.035 179.628 177.584 0.016 0.000 1.186 371 A CA 2.031 54.076 52.037 0.014 0.000 0.624 371 A CB -0.669 18.341 19.000 0.016 0.000 0.822 371 A HN 0.470 nan 8.150 nan 0.000 0.444 372 E N -0.435 119.777 120.200 0.021 0.000 2.208 372 E HA -0.052 4.298 4.350 0.000 0.000 0.193 372 E C 1.666 178.279 176.600 0.022 0.000 0.988 372 E CA 1.127 57.544 56.400 0.027 0.000 0.828 372 E CB -0.432 29.290 29.700 0.037 0.000 0.763 372 E HN 0.303 nan 8.360 nan 0.000 0.478 373 V N 2.091 122.014 119.914 0.015 0.000 2.307 373 V HA -0.255 3.865 4.120 0.000 0.000 0.245 373 V C 1.868 177.958 176.094 -0.006 0.000 1.045 373 V CA 2.232 64.535 62.300 0.006 0.000 1.024 373 V CB -0.746 31.079 31.823 0.003 0.000 0.651 373 V HN 0.334 nan 8.190 nan 0.000 0.449 374 N N -0.586 118.111 118.700 -0.005 0.000 2.244 374 N HA -0.153 4.587 4.740 0.000 0.000 0.183 374 N C 2.097 177.602 175.510 -0.010 0.000 1.016 374 N CA 0.762 53.805 53.050 -0.012 0.000 0.866 374 N CB -0.117 38.366 38.487 -0.005 0.000 0.980 374 N HN 0.310 nan 8.380 nan 0.000 0.430 375 R N 0.877 121.379 120.500 0.003 0.000 2.073 375 R HA -0.065 4.275 4.340 0.000 0.000 0.234 375 R C 2.158 178.461 176.300 0.004 0.000 1.134 375 R CA 1.368 57.474 56.100 0.009 0.000 0.952 375 R CB -0.248 30.064 30.300 0.020 0.000 0.850 375 R HN 0.200 nan 8.270 nan 0.000 0.433 376 A N 1.347 124.169 122.820 0.004 0.000 1.902 376 A HA -0.164 4.156 4.320 0.000 0.000 0.217 376 A C 1.976 179.545 177.584 -0.024 0.000 1.181 376 A CA 1.388 53.425 52.037 -0.001 0.000 0.623 376 A CB -0.257 18.745 19.000 0.004 0.000 0.818 376 A HN 0.267 nan 8.150 nan 0.000 0.443 377 K N -0.259 120.116 120.400 -0.041 0.000 2.057 377 K HA -0.047 4.273 4.320 0.000 0.000 0.206 377 K C 2.328 178.879 176.600 -0.081 0.000 1.050 377 K CA 1.077 57.318 56.287 -0.077 0.000 0.935 377 K CB -0.344 32.096 32.500 -0.101 0.000 0.715 377 K HN 0.434 nan 8.250 nan 0.000 0.439 378 A N 1.679 124.469 122.820 -0.050 0.000 1.877 378 A HA -0.251 4.069 4.320 0.000 0.000 0.216 378 A C 2.199 179.775 177.584 -0.013 0.000 1.186 378 A CA 1.540 53.559 52.037 -0.030 0.000 0.620 378 A CB -0.573 18.423 19.000 -0.007 0.000 0.822 378 A HN 0.360 nan 8.150 nan 0.000 0.443 379 Q N -1.040 118.757 119.800 -0.006 0.000 2.061 379 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 379 Q C 2.016 178.018 176.000 0.003 0.000 0.984 379 Q CA 1.749 57.556 55.803 0.005 0.000 0.846 379 Q CB -0.247 28.497 28.738 0.011 0.000 0.902 379 Q HN 0.514 nan 8.270 nan 0.000 0.421 380 L N 1.216 122.432 121.223 -0.011 0.000 2.012 380 L HA -0.203 4.137 4.340 0.000 0.000 0.210 380 L C 1.972 178.842 176.870 0.000 0.000 1.073 380 L CA 1.937 56.774 54.840 -0.005 0.000 0.748 380 L CB -0.418 41.627 42.059 -0.023 0.000 0.891 380 L HN 0.109 nan 8.230 nan 0.000 0.431 381 K N -0.691 119.685 120.400 -0.040 0.000 2.032 381 K HA -0.155 4.165 4.320 0.000 0.000 0.209 381 K C 2.066 178.690 176.600 0.039 0.000 1.048 381 K CA 1.458 57.726 56.287 -0.033 0.000 0.927 381 K CB -0.471 31.974 32.500 -0.092 0.000 0.712 381 K HN 0.471 nan 8.250 nan 0.000 0.441 382 A N 1.710 124.551 122.820 0.036 0.000 1.877 382 A HA -0.136 4.184 4.320 0.000 0.000 0.216 382 A C 2.440 180.051 177.584 0.046 0.000 1.186 382 A CA 1.932 53.997 52.037 0.046 0.000 0.620 382 A CB -0.819 18.202 19.000 0.035 0.000 0.822 382 A HN 0.343 nan 8.150 nan 0.000 0.443 383 A N -0.485 122.359 122.820 0.041 0.000 1.908 383 A HA -0.058 4.262 4.320 0.000 0.000 0.218 383 A C 2.148 179.771 177.584 0.065 0.000 1.181 383 A CA 1.669 53.734 52.037 0.046 0.000 0.627 383 A CB -0.541 18.485 19.000 0.042 0.000 0.818 383 A HN 0.487 nan 8.150 nan 0.000 0.445 384 L N -1.657 119.615 121.223 0.082 0.000 2.249 384 L HA 0.068 4.408 4.340 0.000 0.000 0.207 384 L C 2.205 179.132 176.870 0.095 0.000 1.090 384 L CA 0.484 55.392 54.840 0.113 0.000 0.802 384 L CB -0.181 41.977 42.059 0.164 0.000 0.947 384 L HN 0.321 nan 8.230 nan 0.000 0.453 385 L N -1.417 119.856 121.223 0.084 0.000 2.445 385 L HA 0.061 4.401 4.340 0.000 0.000 0.207 385 L C 2.104 179.010 176.870 0.059 0.000 1.053 385 L CA 0.162 55.051 54.840 0.081 0.000 0.841 385 L CB -0.116 42.013 42.059 0.118 0.000 1.074 385 L HN 0.077 nan 8.230 nan 0.000 0.479 386 L N 0.266 121.523 121.223 0.056 0.000 2.362 386 L HA -0.096 4.244 4.340 0.000 0.000 0.219 386 L C 2.499 179.386 176.870 0.028 0.000 1.134 386 L CA 1.139 56.003 54.840 0.039 0.000 0.807 386 L CB -0.498 41.584 42.059 0.038 0.000 0.927 386 L HN 0.380 nan 8.230 nan 0.000 0.447 387 S N -0.626 115.094 115.700 0.032 0.000 2.527 387 S HA 0.034 4.504 4.470 0.000 0.000 0.222 387 S C 1.081 175.691 174.600 0.017 0.000 0.985 387 S CA -0.040 58.173 58.200 0.023 0.000 0.921 387 S CB -0.331 62.885 63.200 0.027 0.000 0.772 387 S HN 0.333 nan 8.310 nan 0.000 0.529 388 L N 2.479 123.715 121.223 0.021 0.000 2.391 388 L HA 0.279 4.619 4.340 0.000 0.000 0.249 388 L C 1.083 177.955 176.870 0.003 0.000 1.308 388 L CA -0.295 54.553 54.840 0.012 0.000 1.209 388 L CB -0.112 41.957 42.059 0.017 0.000 1.401 388 L HN 0.168 nan 8.230 nan 0.000 0.416 389 D N 0.858 121.257 120.400 -0.000 0.000 2.527 389 D HA 0.063 4.703 4.640 0.000 0.000 0.249 389 D C 1.115 177.409 176.300 -0.011 0.000 1.029 389 D CA 0.698 54.694 54.000 -0.005 0.000 0.951 389 D CB 0.421 41.219 40.800 -0.003 0.000 1.093 389 D HN 0.329 nan 8.370 nan 0.000 0.464 390 G N -0.484 108.310 108.800 -0.009 0.000 2.547 390 G HA2 0.326 4.286 3.960 0.000 0.000 0.291 390 G HA3 0.326 4.286 3.960 0.000 0.000 0.291 390 G C 1.088 175.984 174.900 -0.008 0.000 1.211 390 G CA 0.469 45.564 45.100 -0.009 0.000 0.950 390 G HN 0.205 nan 8.290 nan 0.000 0.504 391 S N -0.849 114.849 115.700 -0.003 0.000 2.382 391 S HA -0.165 4.305 4.470 0.000 0.000 0.228 391 S C 2.106 176.715 174.600 0.014 0.000 1.027 391 S CA 2.139 60.342 58.200 0.005 0.000 0.991 391 S CB -0.709 62.501 63.200 0.017 0.000 0.823 391 S HN 0.485 nan 8.310 nan 0.000 0.469 392 T N 2.671 117.234 114.554 0.016 0.000 2.746 392 T HA 0.081 4.431 4.350 0.000 0.000 0.267 392 T C 2.216 176.896 174.700 -0.033 0.000 1.039 392 T CA 1.440 63.537 62.100 -0.005 0.000 1.142 392 T CB -0.833 68.037 68.868 0.003 0.000 0.866 392 T HN 0.653 nan 8.240 nan 0.000 0.444 393 A N 0.793 123.599 122.820 -0.022 0.000 1.969 393 A HA 0.046 4.366 4.320 0.000 0.000 0.218 393 A C 2.255 179.830 177.584 -0.015 0.000 1.169 393 A CA 1.028 53.052 52.037 -0.022 0.000 0.635 393 A CB -0.670 18.322 19.000 -0.013 0.000 0.810 393 A HN 0.527 nan 8.150 nan 0.000 0.445 394 I N -0.952 119.611 120.570 -0.012 0.000 2.353 394 I HA -0.148 4.022 4.170 0.000 0.000 0.248 394 I C 2.282 178.385 176.117 -0.024 0.000 1.119 394 I CA 0.647 61.937 61.300 -0.017 0.000 1.417 394 I CB -0.135 37.856 38.000 -0.015 0.000 1.078 394 I HN 0.133 nan 8.210 nan 0.000 0.421 395 V N 0.995 120.909 119.914 -0.001 0.000 2.343 395 V HA -0.279 3.841 4.120 0.000 0.000 0.247 395 V C 2.553 178.656 176.094 0.014 0.000 1.051 395 V CA 2.142 64.451 62.300 0.016 0.000 1.036 395 V CB -0.535 31.345 31.823 0.095 0.000 0.654 395 V HN 0.466 nan 8.190 nan 0.000 0.451 396 E N 1.092 121.324 120.200 0.053 0.000 2.049 396 E HA -0.301 4.049 4.350 0.000 0.000 0.198 396 E C 1.804 178.391 176.600 -0.022 0.000 1.007 396 E CA 2.366 58.826 56.400 0.099 0.000 0.809 396 E CB -0.582 29.134 29.700 0.026 0.000 0.749 396 E HN 0.662 nan 8.360 nan 0.000 0.450 397 D N -0.717 119.647 120.400 -0.061 0.000 2.097 397 D HA -0.091 4.549 4.640 0.000 0.000 0.197 397 D C 2.064 178.256 176.300 -0.179 0.000 0.984 397 D CA 1.648 55.589 54.000 -0.098 0.000 0.826 397 D CB -0.206 40.565 40.800 -0.048 0.000 0.973 397 D HN 0.354 nan 8.370 nan 0.000 0.460 398 I N 0.354 120.812 120.570 -0.187 0.000 2.099 398 I HA -0.180 3.990 4.170 0.000 0.000 0.239 398 I C 2.557 178.418 176.117 -0.426 0.000 1.066 398 I CA 1.484 62.642 61.300 -0.237 0.000 1.324 398 I CB -0.783 37.105 38.000 -0.187 0.000 1.037 398 I HN 0.163 nan 8.210 nan 0.000 0.401 399 G N 0.418 108.772 108.800 -0.743 0.000 2.491 399 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 399 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 399 G C 1.808 176.119 174.900 -0.980 0.000 1.180 399 G CA 0.746 44.889 45.100 -1.595 0.000 0.774 399 G HN 0.234 nan 8.290 nan 0.000 0.562 400 R N 0.169 120.346 120.500 -0.538 0.000 2.096 400 R HA -0.054 4.286 4.340 0.000 0.000 0.235 400 R C 2.682 178.734 176.300 -0.413 0.000 1.127 400 R CA 1.656 57.583 56.100 -0.287 0.000 0.968 400 R CB -0.391 29.781 30.300 -0.212 0.000 0.861 400 R HN 0.495 nan 8.270 nan 0.000 0.440 401 Q N -0.316 119.250 119.800 -0.389 0.000 2.016 401 Q HA -0.111 4.230 4.340 0.000 0.000 0.200 401 Q C 2.204 178.042 176.000 -0.269 0.000 0.978 401 Q CA 1.736 57.331 55.803 -0.347 0.000 0.833 401 Q CB 0.020 28.616 28.738 -0.235 0.000 0.895 401 Q HN 0.185 nan 8.270 nan 0.000 0.427 402 V N 0.221 119.985 119.914 -0.250 0.000 2.343 402 V HA -0.205 3.915 4.120 0.000 0.000 0.247 402 V C 2.185 178.183 176.094 -0.160 0.000 1.051 402 V CA 1.430 63.618 62.300 -0.187 0.000 1.036 402 V CB -0.451 31.258 31.823 -0.190 0.000 0.654 402 V HN 0.215 nan 8.190 nan 0.000 0.451 403 V N 0.855 120.658 119.914 -0.184 0.000 2.759 403 V HA -0.166 3.954 4.120 0.000 0.000 0.256 403 V C 2.372 178.424 176.094 -0.071 0.000 1.080 403 V CA 2.449 64.693 62.300 -0.094 0.000 1.101 403 V CB -0.182 31.629 31.823 -0.019 0.000 0.698 403 V HN 0.866 nan 8.190 nan 0.000 0.477 404 T N -6.602 107.867 114.554 -0.143 0.000 3.023 404 T HA 0.082 4.432 4.350 0.000 0.000 0.253 404 T C 1.375 176.036 174.700 -0.065 0.000 1.038 404 T CA 0.872 62.910 62.100 -0.103 0.000 0.962 404 T CB 0.707 69.407 68.868 -0.280 0.000 1.018 404 T HN 0.304 nan 8.240 nan 0.000 0.521 405 T N -0.448 114.045 114.554 -0.102 0.000 3.010 405 T HA 0.487 4.837 4.350 0.000 0.000 0.253 405 T C 1.453 176.128 174.700 -0.040 0.000 0.939 405 T CA 0.740 62.806 62.100 -0.055 0.000 0.910 405 T CB 0.095 68.907 68.868 -0.093 0.000 1.226 405 T HN 0.641 nan 8.240 nan 0.000 0.508 406 G N 2.379 111.142 108.800 -0.061 0.000 2.194 406 G HA2 -0.194 3.766 3.960 0.000 0.000 0.236 406 G HA3 -0.194 3.766 3.960 0.000 0.000 0.236 406 G C 0.025 174.896 174.900 -0.049 0.000 0.987 406 G CA 0.603 45.676 45.100 -0.045 0.000 0.635 406 G HN 0.763 nan 8.290 nan 0.000 0.520 407 K N -1.681 118.682 120.400 -0.062 0.000 2.533 407 K HA 0.807 5.127 4.320 0.000 0.000 0.284 407 K C -1.135 175.422 176.600 -0.073 0.000 1.025 407 K CA -1.355 54.900 56.287 -0.055 0.000 0.900 407 K CB 1.404 33.888 32.500 -0.027 0.000 1.519 407 K HN 0.059 nan 8.250 nan 0.000 0.432 408 R N 1.842 122.307 120.500 -0.059 0.000 2.435 408 R HA 0.367 4.707 4.340 0.000 0.000 0.308 408 R C -1.028 175.260 176.300 -0.020 0.000 0.975 408 R CA -0.619 55.446 56.100 -0.059 0.000 0.867 408 R CB 0.871 31.126 30.300 -0.075 0.000 1.171 408 R HN 0.705 nan 8.270 nan 0.000 0.470 409 L N 3.105 124.335 121.223 0.012 0.000 2.416 409 L HA 0.165 4.505 4.340 0.000 0.000 0.272 409 L C 1.195 178.083 176.870 0.029 0.000 1.161 409 L CA -0.057 54.809 54.840 0.043 0.000 0.845 409 L CB 1.032 43.155 42.059 0.107 0.000 1.119 409 L HN 0.655 nan 8.230 nan 0.000 0.464 410 S N 2.630 118.341 115.700 0.019 0.000 2.624 410 S HA 0.278 4.748 4.470 0.000 0.000 0.263 410 S C -1.878 172.739 174.600 0.027 0.000 1.287 410 S CA -1.131 57.076 58.200 0.012 0.000 0.990 410 S CB 1.116 64.317 63.200 0.002 0.000 0.950 410 S HN 0.393 nan 8.310 nan 0.000 0.561 411 P HA -0.094 nan 4.420 nan 0.000 0.215 411 P C 1.101 178.435 177.300 0.058 0.000 1.157 411 P CA 1.353 64.479 63.100 0.043 0.000 0.874 411 P CB -0.040 31.675 31.700 0.024 0.000 0.790 412 E N -0.340 119.873 120.200 0.023 0.000 2.110 412 E HA -0.186 4.164 4.350 0.000 0.000 0.193 412 E C 1.923 178.558 176.600 0.059 0.000 0.988 412 E CA 1.208 57.619 56.400 0.018 0.000 0.804 412 E CB -0.721 28.965 29.700 -0.024 0.000 0.745 412 E HN 0.437 nan 8.360 nan 0.000 0.458 413 E N -0.114 120.106 120.200 0.033 0.000 2.072 413 E HA -0.106 4.244 4.350 0.000 0.000 0.190 413 E C 2.066 178.649 176.600 -0.028 0.000 0.982 413 E CA 1.000 57.411 56.400 0.018 0.000 0.803 413 E CB 0.047 29.759 29.700 0.019 0.000 0.755 413 E HN 0.068 nan 8.360 nan 0.000 0.453 414 V N 1.148 121.045 119.914 -0.028 0.000 2.343 414 V HA -0.247 3.873 4.120 0.000 0.000 0.247 414 V C 1.989 177.964 176.094 -0.199 0.000 1.051 414 V CA 1.653 63.849 62.300 -0.174 0.000 1.036 414 V CB -0.500 31.309 31.823 -0.023 0.000 0.654 414 V HN 0.237 nan 8.190 nan 0.000 0.451 415 F N 1.428 121.286 119.950 -0.153 0.000 2.095 415 F HA -0.243 4.284 4.527 0.000 0.000 0.298 415 F C 2.459 178.172 175.800 -0.145 0.000 1.104 415 F CA 2.337 60.262 58.000 -0.125 0.000 1.232 415 F CB -0.164 38.792 39.000 -0.073 0.000 0.987 415 F HN 0.165 nan 8.300 nan 0.000 0.475 416 E N 0.268 120.538 120.200 0.117 0.000 2.058 416 E HA -0.223 4.127 4.350 0.000 0.000 0.194 416 E C 2.131 178.646 176.600 -0.142 0.000 0.997 416 E CA 1.603 58.021 56.400 0.029 0.000 0.801 416 E CB -0.474 29.253 29.700 0.045 0.000 0.746 416 E HN 0.389 nan 8.360 nan 0.000 0.450 417 Q N -0.183 119.463 119.800 -0.257 0.000 2.135 417 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 417 Q C 2.358 178.128 176.000 -0.383 0.000 0.981 417 Q CA 1.438 57.023 55.803 -0.364 0.000 0.856 417 Q CB -0.493 27.795 28.738 -0.750 0.000 0.902 417 Q HN 0.285 nan 8.270 nan 0.000 0.425 418 V N 0.765 120.393 119.914 -0.476 0.000 2.346 418 V HA -0.195 3.925 4.120 0.000 0.000 0.244 418 V C 1.938 177.850 176.094 -0.304 0.000 1.037 418 V CA 1.816 63.903 62.300 -0.354 0.000 1.029 418 V CB -0.607 30.996 31.823 -0.367 0.000 0.663 418 V HN 0.288 nan 8.190 nan 0.000 0.454 419 D N 0.713 120.865 120.400 -0.412 0.000 2.228 419 D HA -0.234 4.406 4.640 0.000 0.000 0.203 419 D C 2.109 178.315 176.300 -0.156 0.000 0.988 419 D CA 1.385 55.187 54.000 -0.329 0.000 0.864 419 D CB -0.056 40.528 40.800 -0.359 0.000 0.928 419 D HN 0.633 nan 8.370 nan 0.000 0.469 420 K N -0.016 120.311 120.400 -0.123 0.000 2.418 420 K HA 0.021 4.341 4.320 0.000 0.000 0.195 420 K C 0.620 177.189 176.600 -0.052 0.000 1.035 420 K CA 0.010 56.258 56.287 -0.064 0.000 1.003 420 K CB -0.062 32.413 32.500 -0.042 0.000 0.793 420 K HN 0.157 nan 8.250 nan 0.000 0.494 421 I N 3.750 124.279 120.570 -0.067 0.000 2.775 421 I HA -0.100 4.070 4.170 0.000 0.000 0.290 421 I C 0.662 176.757 176.117 -0.037 0.000 1.203 421 I CA 0.319 61.591 61.300 -0.046 0.000 1.433 421 I CB 0.492 38.457 38.000 -0.058 0.000 1.354 421 I HN 0.311 nan 8.210 nan 0.000 0.579 422 T N 2.149 116.691 114.554 -0.020 0.000 2.942 422 T HA 0.281 4.631 4.350 0.000 0.000 0.289 422 T C 0.756 175.453 174.700 -0.005 0.000 1.044 422 T CA -0.989 61.103 62.100 -0.012 0.000 1.023 422 T CB 2.096 70.962 68.868 -0.004 0.000 1.123 422 T HN 0.656 nan 8.240 nan 0.000 0.512 423 K N 0.292 120.692 120.400 0.000 0.000 2.063 423 K HA -0.227 4.093 4.320 0.000 0.000 0.208 423 K C 1.539 178.148 176.600 0.015 0.000 1.048 423 K CA 2.229 58.522 56.287 0.009 0.000 0.928 423 K CB -0.501 32.005 32.500 0.010 0.000 0.713 423 K HN 0.749 nan 8.250 nan 0.000 0.442 424 D N 0.684 121.091 120.400 0.013 0.000 2.123 424 D HA -0.164 4.476 4.640 0.000 0.000 0.196 424 D C 1.526 177.842 176.300 0.026 0.000 0.992 424 D CA 1.473 55.483 54.000 0.017 0.000 0.833 424 D CB 0.017 40.824 40.800 0.011 0.000 0.954 424 D HN 0.231 nan 8.370 nan 0.000 0.455 425 D N -0.140 120.274 120.400 0.023 0.000 2.116 425 D HA -0.166 4.475 4.640 0.000 0.000 0.193 425 D C 2.266 178.605 176.300 0.065 0.000 0.998 425 D CA 0.770 54.791 54.000 0.036 0.000 0.836 425 D CB -0.247 40.563 40.800 0.016 0.000 0.951 425 D HN 0.361 nan 8.370 nan 0.000 0.449 426 I N 0.882 121.477 120.570 0.040 0.000 2.179 426 I HA -0.234 3.936 4.170 0.000 0.000 0.242 426 I C 2.521 178.701 176.117 0.106 0.000 1.088 426 I CA 0.733 62.067 61.300 0.058 0.000 1.357 426 I CB -0.147 37.866 38.000 0.022 0.000 1.051 426 I HN -0.055 nan 8.210 nan 0.000 0.409 427 I N -0.200 120.411 120.570 0.068 0.000 2.208 427 I HA -0.336 3.834 4.170 0.000 0.000 0.245 427 I C 2.611 178.761 176.117 0.055 0.000 1.097 427 I CA 1.209 62.542 61.300 0.056 0.000 1.363 427 I CB -0.357 37.663 38.000 0.034 0.000 1.051 427 I HN 0.268 nan 8.210 nan 0.000 0.413 428 M N -0.535 119.103 119.600 0.063 0.000 2.065 428 M HA -0.264 4.216 4.480 0.000 0.000 0.259 428 M C 2.263 178.608 176.300 0.074 0.000 1.071 428 M CA 2.005 57.336 55.300 0.050 0.000 1.109 428 M CB -1.374 31.252 32.600 0.043 0.000 1.313 428 M HN 0.425 nan 8.290 nan 0.000 0.408 429 W N 0.972 122.229 121.300 -0.072 0.000 2.318 429 W HA -0.226 4.434 4.660 0.000 0.000 0.313 429 W C 2.488 178.903 176.519 -0.174 0.000 1.221 429 W CA 2.842 60.127 57.345 -0.099 0.000 1.266 429 W CB -0.319 29.057 29.460 -0.140 0.000 1.150 429 W HN 0.296 nan 8.180 nan 0.000 0.496 430 A N 0.236 123.108 122.820 0.087 0.000 1.902 430 A HA -0.250 4.070 4.320 0.000 0.000 0.217 430 A C 1.905 179.318 177.584 -0.286 0.000 1.181 430 A CA 1.853 53.791 52.037 -0.166 0.000 0.623 430 A CB -1.074 17.918 19.000 -0.013 0.000 0.818 430 A HN 0.448 nan 8.150 nan 0.000 0.443 431 N N -1.902 116.710 118.700 -0.146 0.000 2.381 431 N HA -0.134 4.606 4.740 0.000 0.000 0.182 431 N C 1.480 176.891 175.510 -0.165 0.000 1.025 431 N CA 1.416 54.388 53.050 -0.130 0.000 0.888 431 N CB -0.230 38.224 38.487 -0.055 0.000 0.965 431 N HN 0.695 nan 8.380 nan 0.000 0.438 432 Y N 1.710 121.790 120.300 -0.367 0.000 2.230 432 Y HA 0.100 4.650 4.550 0.000 0.000 0.294 432 Y C 2.074 177.645 175.900 -0.547 0.000 1.120 432 Y CA 1.173 59.030 58.100 -0.406 0.000 1.129 432 Y CB -0.038 38.177 38.460 -0.409 0.000 1.040 432 Y HN -0.175 nan 8.280 nan 0.000 0.519 433 R N 0.360 120.230 120.500 -1.049 0.000 2.193 433 R HA 0.130 4.470 4.340 0.000 0.000 0.213 433 R C 1.183 176.933 176.300 -0.917 0.000 1.055 433 R CA 0.851 56.216 56.100 -1.225 0.000 0.995 433 R CB -0.373 28.863 30.300 -1.773 0.000 0.893 433 R HN 0.405 nan 8.270 nan 0.000 0.459 434 L N 0.437 121.215 121.223 -0.741 0.000 2.965 434 L HA 0.298 4.638 4.340 0.000 0.000 0.254 434 L C -0.054 176.633 176.870 -0.305 0.000 1.220 434 L CA -0.251 54.279 54.840 -0.517 0.000 1.023 434 L CB 0.254 42.000 42.059 -0.522 0.000 1.355 434 L HN -0.122 nan 8.230 nan 0.000 0.545 435 Q N 1.179 120.787 119.800 -0.320 0.000 2.274 435 Q HA 0.330 4.670 4.340 0.000 0.000 0.268 435 Q C -0.360 175.509 176.000 -0.219 0.000 1.015 435 Q CA -0.322 55.356 55.803 -0.208 0.000 0.775 435 Q CB 1.040 29.680 28.738 -0.164 0.000 1.256 435 Q HN 0.154 nan 8.270 nan 0.000 0.442 436 N N 2.789 121.393 118.700 -0.159 0.000 2.725 436 N HA -0.178 4.562 4.740 0.000 0.000 0.251 436 N C -1.214 174.183 175.510 -0.190 0.000 1.031 436 N CA 1.007 53.973 53.050 -0.141 0.000 0.720 436 N CB -0.428 37.990 38.487 -0.114 0.000 0.930 436 N HN 0.567 nan 8.380 nan 0.000 0.543 437 K N 0.054 120.320 120.400 -0.224 0.000 2.435 437 K HA 0.521 4.841 4.320 0.000 0.000 0.251 437 K C -2.310 174.164 176.600 -0.210 0.000 0.954 437 K CA -1.374 54.742 56.287 -0.285 0.000 0.820 437 K CB 2.543 34.772 32.500 -0.451 0.000 1.292 437 K HN -0.088 nan 8.250 nan 0.000 0.436 438 P HA 0.167 nan 4.420 nan 0.000 0.274 438 P C -0.562 176.721 177.300 -0.027 0.000 1.231 438 P CA -0.455 62.617 63.100 -0.047 0.000 0.790 438 P CB 1.058 32.805 31.700 0.077 0.000 0.951 439 V N 0.072 120.086 119.914 0.166 0.000 2.876 439 V HA 0.769 4.889 4.120 0.000 0.000 0.312 439 V C -0.667 175.611 176.094 0.306 0.000 1.085 439 V CA -0.639 61.819 62.300 0.263 0.000 0.945 439 V CB 2.002 33.934 31.823 0.182 0.000 1.017 439 V HN 0.782 nan 8.190 nan 0.000 0.428 440 S N 6.587 122.479 115.700 0.320 0.000 2.536 440 S HA 0.868 5.338 4.470 0.000 0.000 0.298 440 S C -0.658 173.998 174.600 0.094 0.000 1.083 440 S CA -0.762 57.494 58.200 0.094 0.000 0.995 440 S CB 1.961 65.080 63.200 -0.136 0.000 1.058 440 S HN 1.392 nan 8.310 nan 0.000 0.488 441 M N 2.265 121.864 119.600 -0.001 0.000 2.531 441 M HA 0.654 5.134 4.480 0.000 0.000 0.286 441 M C -2.344 173.879 176.300 -0.129 0.000 1.232 441 M CA -0.690 54.598 55.300 -0.021 0.000 0.877 441 M CB 2.171 34.757 32.600 -0.023 0.000 1.726 441 M HN 0.675 nan 8.290 nan 0.000 0.463 442 V N 2.292 122.146 119.914 -0.099 0.000 2.760 442 V HA 0.891 5.011 4.120 0.000 0.000 0.309 442 V C -0.888 175.145 176.094 -0.102 0.000 1.077 442 V CA -0.698 61.519 62.300 -0.138 0.000 0.910 442 V CB 1.757 33.540 31.823 -0.066 0.000 1.008 442 V HN 0.953 nan 8.190 nan 0.000 0.424 443 A N 4.413 127.169 122.820 -0.107 0.000 2.374 443 A HA 0.920 5.240 4.320 0.000 0.000 0.305 443 A C -1.570 176.024 177.584 0.017 0.000 1.053 443 A CA -0.496 51.550 52.037 0.014 0.000 0.726 443 A CB 1.574 20.668 19.000 0.156 0.000 1.229 443 A HN 0.974 nan 8.150 nan 0.000 0.431 444 L N 2.761 123.995 121.223 0.019 0.000 2.381 444 L HA 0.859 5.199 4.340 0.000 0.000 0.274 444 L C 0.396 177.263 176.870 -0.005 0.000 0.988 444 L CA 1.395 56.222 54.840 -0.020 0.000 0.824 444 L CB 1.388 43.408 42.059 -0.064 0.000 1.263 444 L HN 1.967 nan 8.230 nan 0.000 0.410 445 G N 3.919 112.700 108.800 -0.032 0.000 2.317 445 G HA2 -0.178 3.782 3.960 0.000 0.000 0.196 445 G HA3 -0.178 3.782 3.960 0.000 0.000 0.196 445 G C -0.849 174.035 174.900 -0.027 0.000 1.255 445 G CA -0.217 44.857 45.100 -0.044 0.000 1.243 445 G HN 0.883 nan 8.290 nan 0.000 0.535 446 N N 1.384 120.067 118.700 -0.028 0.000 2.549 446 N HA 0.298 5.038 4.740 0.000 0.000 0.267 446 N C 1.382 176.875 175.510 -0.029 0.000 1.182 446 N CA 1.181 54.212 53.050 -0.032 0.000 1.019 446 N CB 0.650 39.116 38.487 -0.035 0.000 1.380 446 N HN 0.669 nan 8.380 nan 0.000 0.505 447 T N 0.767 115.304 114.554 -0.029 0.000 2.995 447 T HA -0.123 4.227 4.350 0.000 0.000 0.269 447 T C 1.837 176.455 174.700 -0.137 0.000 1.091 447 T CA 1.686 63.761 62.100 -0.041 0.000 1.128 447 T CB -0.144 68.710 68.868 -0.025 0.000 0.891 447 T HN 0.609 nan 8.240 nan 0.000 0.492 448 S N -0.140 115.487 115.700 -0.121 0.000 2.402 448 S HA -0.141 4.329 4.470 0.000 0.000 0.233 448 S C 2.060 176.579 174.600 -0.135 0.000 1.030 448 S CA 1.984 60.101 58.200 -0.138 0.000 1.003 448 S CB -1.088 62.054 63.200 -0.096 0.000 0.813 448 S HN 0.533 nan 8.310 nan 0.000 0.477 449 T N 0.791 115.284 114.554 -0.103 0.000 3.122 449 T HA 0.358 4.708 4.350 0.000 0.000 0.250 449 T C 0.042 174.681 174.700 -0.102 0.000 1.067 449 T CA -0.282 61.762 62.100 -0.094 0.000 0.966 449 T CB -0.338 68.494 68.868 -0.059 0.000 1.002 449 T HN 0.203 nan 8.240 nan 0.000 0.542 450 V N 5.326 125.182 119.914 -0.096 0.000 2.461 450 V HA 0.400 4.520 4.120 0.000 0.000 0.275 450 V C -1.794 174.266 176.094 -0.057 0.000 1.047 450 V CA -1.834 60.447 62.300 -0.031 0.000 0.955 450 V CB 1.186 33.092 31.823 0.137 0.000 0.988 450 V HN 0.397 nan 8.190 nan 0.000 0.471 451 P HA 0.112 nan 4.420 nan 0.000 0.274 451 P C -0.346 177.012 177.300 0.098 0.000 1.246 451 P CA -0.536 62.443 63.100 -0.201 0.000 0.795 451 P CB 0.707 32.037 31.700 -0.617 0.000 1.006 452 N N 0.147 118.923 118.700 0.127 0.000 2.444 452 N HA -0.003 4.737 4.740 0.000 0.000 0.255 452 N C 1.290 176.948 175.510 0.247 0.000 1.255 452 N CA -0.077 53.133 53.050 0.267 0.000 0.933 452 N CB 0.855 39.473 38.487 0.217 0.000 1.143 452 N HN 0.001 nan 8.380 nan 0.000 0.453 453 V N 1.715 121.743 119.914 0.190 0.000 2.626 453 V HA -0.185 3.935 4.120 0.000 0.000 0.252 453 V C 2.225 178.406 176.094 0.146 0.000 1.067 453 V CA 2.089 64.474 62.300 0.142 0.000 1.081 453 V CB -0.532 31.342 31.823 0.084 0.000 0.686 453 V HN 0.840 nan 8.190 nan 0.000 0.468 454 S N -0.942 114.845 115.700 0.145 0.000 2.436 454 S HA -0.189 4.281 4.470 0.000 0.000 0.228 454 S C 1.952 176.625 174.600 0.120 0.000 1.014 454 S CA 1.062 59.327 58.200 0.109 0.000 0.950 454 S CB -0.624 62.630 63.200 0.090 0.000 0.784 454 S HN 0.642 nan 8.310 nan 0.000 0.504 455 Y N 2.417 122.748 120.300 0.053 0.000 2.163 455 Y HA 0.054 4.604 4.550 0.000 0.000 0.288 455 Y C 1.876 177.799 175.900 0.038 0.000 1.136 455 Y CA 1.253 59.377 58.100 0.040 0.000 1.147 455 Y CB -0.442 38.044 38.460 0.043 0.000 0.987 455 Y HN 0.223 nan 8.280 nan 0.000 0.509 456 I N 0.371 121.126 120.570 0.308 0.000 2.179 456 I HA -0.303 3.867 4.170 0.000 0.000 0.242 456 I C 2.234 178.398 176.117 0.078 0.000 1.088 456 I CA 1.909 63.335 61.300 0.211 0.000 1.357 456 I CB -0.463 37.667 38.000 0.217 0.000 1.051 456 I HN 0.321 nan 8.210 nan 0.000 0.409 457 E N 0.488 120.728 120.200 0.066 0.000 2.110 457 E HA -0.279 4.071 4.350 0.000 0.000 0.193 457 E C 2.035 178.620 176.600 -0.027 0.000 0.988 457 E CA 1.211 57.626 56.400 0.026 0.000 0.804 457 E CB -0.180 29.534 29.700 0.024 0.000 0.745 457 E HN 0.513 nan 8.360 nan 0.000 0.458 458 E N 1.211 121.373 120.200 -0.064 0.000 2.038 458 E HA -0.222 4.128 4.350 0.000 0.000 0.195 458 E C 1.880 178.396 176.600 -0.141 0.000 1.000 458 E CA 1.129 57.463 56.400 -0.110 0.000 0.803 458 E CB 0.231 29.838 29.700 -0.155 0.000 0.750 458 E HN -0.049 nan 8.360 nan 0.000 0.448 459 K N 0.412 120.683 120.400 -0.215 0.000 2.097 459 K HA -0.133 4.187 4.320 0.000 0.000 0.205 459 K C 2.199 178.756 176.600 -0.071 0.000 1.050 459 K CA 0.584 56.758 56.287 -0.187 0.000 0.938 459 K CB -0.549 31.793 32.500 -0.264 0.000 0.718 459 K HN 0.215 nan 8.250 nan 0.000 0.442 460 L N 1.988 123.199 121.223 -0.019 0.000 2.027 460 L HA -0.071 4.269 4.340 0.000 0.000 0.206 460 L C 1.436 178.310 176.870 0.006 0.000 1.074 460 L CA 1.753 56.619 54.840 0.042 0.000 0.745 460 L CB -0.556 41.571 42.059 0.113 0.000 0.898 460 L HN 0.100 nan 8.230 nan 0.000 0.433 461 N N -0.436 118.250 118.700 -0.023 0.000 2.409 461 N HA -0.098 4.642 4.740 0.000 0.000 0.179 461 N C 0.839 176.325 175.510 -0.040 0.000 1.032 461 N CA 0.217 53.243 53.050 -0.040 0.000 0.898 461 N CB -0.169 38.288 38.487 -0.050 0.000 0.971 461 N HN 0.568 nan 8.380 nan 0.000 0.441 462 Q N 0.000 119.773 119.800 -0.045 0.000 2.315 462 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 462 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 462 Q CB 0.000 28.699 28.738 -0.065 0.000 1.108 462 Q HN 0.000 nan 8.270 nan 0.000 0.481