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 3dmt_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPIKVGINGF GRIGRMVFQA LCEDGLLGTE IDVVAVVDMN TDAEYFAYQM DATA SEQUENCE RYDTVHGKFK YEVTTTKSSP SVAKDDTLVV NGHRILCVKA QRNPADLPWG DATA SEQUENCE KLGVEYVIES TGLFTAKAAA EGHLRGGARK VVISAPASGG AKTLVMGVNH DATA SEQUENCE HEYNPSEHHV VSNASXTTNC LAPIVHVLVK EGFGVQTGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSVKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTQ GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFTAARDTSI QEIDAALKRA SKTYMKGILG YTDEELVSAD DATA SEQUENCE FINDNRSSIY DSKATLQNNL PKERRFFKIV SWYDNEWGYS HRVVDLVRHM DATA SEQUENCE ASKDRSARL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 P HA 0.588 nan 4.420 nan 0.000 0.271 2 P C 0.203 177.507 177.300 0.007 0.000 1.216 2 P CA -0.319 62.778 63.100 -0.005 0.000 0.776 2 P CB 0.580 32.288 31.700 0.014 0.000 0.881 3 I N -0.184 120.370 120.570 -0.027 0.000 2.618 3 I HA 0.157 4.347 4.170 0.034 0.000 0.284 3 I C 0.196 176.337 176.117 0.040 0.000 1.146 3 I CA -0.335 60.964 61.300 -0.001 0.000 1.425 3 I CB 0.074 37.975 38.000 -0.165 0.000 1.383 3 I HN 0.148 nan 8.210 nan 0.000 0.562 4 K N 6.424 126.889 120.400 0.107 0.000 2.285 4 K HA 0.472 4.812 4.320 0.034 0.000 0.286 4 K C -0.621 176.030 176.600 0.084 0.000 1.072 4 K CA -0.505 55.836 56.287 0.089 0.000 0.913 4 K CB 1.805 34.352 32.500 0.078 0.000 1.067 4 K HN 0.511 nan 8.250 nan 0.000 0.479 5 V N 1.552 121.491 119.914 0.042 0.000 2.555 5 V HA 0.542 4.683 4.120 0.034 0.000 0.302 5 V C 0.445 176.511 176.094 -0.047 0.000 1.038 5 V CA -0.917 61.375 62.300 -0.014 0.000 0.887 5 V CB 2.080 33.889 31.823 -0.023 0.000 0.991 5 V HN 0.892 nan 8.190 nan 0.000 0.434 6 G N 3.649 112.313 108.800 -0.228 0.000 2.452 6 G HA2 0.743 4.723 3.960 0.034 0.000 0.324 6 G HA3 0.743 4.723 3.960 0.034 0.000 0.324 6 G C -0.994 173.843 174.900 -0.106 0.000 1.214 6 G CA -0.598 44.386 45.100 -0.194 0.000 0.947 6 G HN 0.620 nan 8.290 nan 0.000 0.478 7 I N 2.089 122.727 120.570 0.114 0.000 2.359 7 I HA 0.206 4.397 4.170 0.034 0.000 0.284 7 I C 0.002 176.289 176.117 0.284 0.000 1.018 7 I CA -0.592 60.812 61.300 0.173 0.000 1.173 7 I CB 1.454 39.612 38.000 0.264 0.000 1.326 7 I HN 0.415 nan 8.210 nan 0.000 0.462 8 N N 6.178 125.047 118.700 0.282 0.000 2.437 8 N HA 0.374 5.135 4.740 0.034 0.000 0.243 8 N C -0.084 175.630 175.510 0.340 0.000 1.041 8 N CA 0.055 53.342 53.050 0.394 0.000 0.940 8 N CB 0.913 39.709 38.487 0.514 0.000 1.133 8 N HN 0.954 nan 8.380 nan 0.000 0.506 9 G N 3.482 112.482 108.800 0.335 0.000 3.035 9 G HA2 -0.200 3.780 3.960 0.034 0.000 0.674 9 G HA3 -0.200 3.780 3.960 0.034 0.000 0.674 9 G C -0.872 174.212 174.900 0.308 0.000 1.159 9 G CA -0.788 44.479 45.100 0.279 0.000 1.098 9 G HN 0.560 nan 8.290 nan 0.000 0.473 10 F N 3.663 123.670 119.950 0.096 0.000 2.753 10 F HA 0.548 5.094 4.527 0.032 0.000 0.314 10 F C 1.126 176.908 175.800 -0.029 0.000 1.215 10 F CA -0.143 57.887 58.000 0.051 0.000 1.243 10 F CB -0.005 39.059 39.000 0.107 0.000 1.400 10 F HN 0.611 nan 8.300 nan 0.000 0.548 11 G N 0.959 109.725 108.800 -0.056 0.000 2.773 11 G HA2 0.151 4.131 3.960 0.034 0.000 0.186 11 G HA3 0.151 4.131 3.960 0.034 0.000 0.186 11 G C 1.047 175.850 174.900 -0.162 0.000 1.411 11 G CA -0.375 44.663 45.100 -0.102 0.000 1.054 11 G HN 0.112 nan 8.290 nan 0.000 0.579 12 R N -0.665 119.791 120.500 -0.074 0.000 2.113 12 R HA -0.090 4.270 4.340 0.034 0.000 0.244 12 R C 2.307 178.575 176.300 -0.054 0.000 1.142 12 R CA 1.049 57.123 56.100 -0.043 0.000 0.953 12 R CB -0.911 29.406 30.300 0.029 0.000 0.860 12 R HN 0.396 nan 8.270 nan 0.000 0.438 13 I N -0.556 120.003 120.570 -0.018 0.000 2.339 13 I HA -0.007 4.184 4.170 0.034 0.000 0.245 13 I C 2.439 178.545 176.117 -0.019 0.000 1.096 13 I CA 1.185 62.497 61.300 0.020 0.000 1.408 13 I CB -1.881 36.181 38.000 0.103 0.000 1.092 13 I HN 0.188 nan 8.210 nan 0.000 0.423 14 G N 1.540 110.339 108.800 -0.002 0.000 2.556 14 G HA2 -0.297 3.683 3.960 0.034 0.000 0.220 14 G HA3 -0.297 3.683 3.960 0.034 0.000 0.220 14 G C 1.908 176.705 174.900 -0.172 0.000 1.156 14 G CA 0.853 45.976 45.100 0.038 0.000 0.766 14 G HN 0.342 nan 8.290 nan 0.000 0.583 15 R N -1.071 119.128 120.500 -0.502 0.000 2.100 15 R HA 0.165 4.525 4.340 0.034 0.000 0.220 15 R C 2.633 178.750 176.300 -0.305 0.000 1.091 15 R CA 0.811 56.492 56.100 -0.698 0.000 0.986 15 R CB -0.240 29.559 30.300 -0.835 0.000 0.888 15 R HN 0.276 nan 8.270 nan 0.000 0.444 16 M N 0.395 119.847 119.600 -0.246 0.000 2.319 16 M HA -0.061 4.439 4.480 0.034 0.000 0.265 16 M C 2.270 178.336 176.300 -0.390 0.000 1.068 16 M CA 1.035 56.157 55.300 -0.297 0.000 1.118 16 M CB -0.583 31.871 32.600 -0.243 0.000 1.395 16 M HN -0.065 nan 8.290 nan 0.000 0.435 17 V N 0.031 119.799 119.914 -0.244 0.000 2.287 17 V HA -0.285 3.855 4.120 0.034 0.000 0.248 17 V C 2.234 178.208 176.094 -0.199 0.000 1.053 17 V CA 1.842 63.998 62.300 -0.239 0.000 1.027 17 V CB -0.850 30.919 31.823 -0.090 0.000 0.646 17 V HN 0.298 nan 8.190 nan 0.000 0.447 18 F N 0.516 120.373 119.950 -0.154 0.000 2.134 18 F HA -0.220 4.325 4.527 0.031 0.000 0.299 18 F C 2.611 178.340 175.800 -0.118 0.000 1.097 18 F CA 1.929 59.892 58.000 -0.063 0.000 1.264 18 F CB -0.215 38.868 39.000 0.138 0.000 1.001 18 F HN 0.143 nan 8.300 nan 0.000 0.479 19 Q N -0.027 119.689 119.800 -0.140 0.000 2.084 19 Q HA -0.214 4.146 4.340 0.034 0.000 0.202 19 Q C 2.492 178.354 176.000 -0.229 0.000 0.978 19 Q CA 1.409 57.160 55.803 -0.086 0.000 0.844 19 Q CB -0.543 28.154 28.738 -0.068 0.000 0.898 19 Q HN 0.558 nan 8.270 nan 0.000 0.426 20 A N 0.970 123.450 122.820 -0.567 0.000 1.883 20 A HA -0.199 4.141 4.320 0.034 0.000 0.217 20 A C 2.016 179.315 177.584 -0.475 0.000 1.186 20 A CA 1.131 52.690 52.037 -0.796 0.000 0.624 20 A CB -0.621 17.577 19.000 -1.337 0.000 0.822 20 A HN 0.230 nan 8.150 nan 0.000 0.444 21 L N 0.029 120.969 121.223 -0.471 0.000 1.978 21 L HA -0.273 4.088 4.340 0.034 0.000 0.218 21 L C 2.831 179.434 176.870 -0.444 0.000 1.075 21 L CA 2.114 56.684 54.840 -0.449 0.000 0.767 21 L CB -1.591 40.147 42.059 -0.535 0.000 0.890 21 L HN 0.583 nan 8.230 nan 0.000 0.434 22 C N -1.412 117.576 119.300 -0.519 0.000 2.446 22 C HA -0.118 4.362 4.460 0.034 0.000 0.277 22 C C 2.688 177.368 174.990 -0.516 0.000 1.275 22 C CA 0.464 59.148 59.018 -0.557 0.000 1.727 22 C CB -0.800 26.609 27.740 -0.552 0.000 2.010 22 C HN 0.591 nan 8.230 nan 0.000 0.486 23 E N 1.142 121.222 120.200 -0.200 0.000 2.085 23 E HA -0.233 4.137 4.350 0.034 0.000 0.194 23 E C 1.033 177.631 176.600 -0.004 0.000 0.994 23 E CA 1.469 57.912 56.400 0.071 0.000 0.801 23 E CB -0.097 29.785 29.700 0.303 0.000 0.743 23 E HN 0.532 nan 8.360 nan 0.000 0.453 24 D N -1.183 119.169 120.400 -0.080 0.000 2.355 24 D HA 0.060 4.721 4.640 0.034 0.000 0.218 24 D C 0.864 177.096 176.300 -0.114 0.000 1.004 24 D CA 0.954 54.914 54.000 -0.066 0.000 0.880 24 D CB 0.522 41.280 40.800 -0.071 0.000 0.911 24 D HN 0.377 nan 8.370 nan 0.000 0.528 25 G N 0.817 109.506 108.800 -0.185 0.000 2.160 25 G HA2 -0.278 3.703 3.960 0.034 0.000 0.244 25 G HA3 -0.278 3.703 3.960 0.034 0.000 0.244 25 G C 0.904 175.693 174.900 -0.185 0.000 1.022 25 G CA 0.288 45.276 45.100 -0.186 0.000 0.741 25 G HN 0.403 nan 8.290 nan 0.000 0.508 26 L N -0.677 120.410 121.223 -0.227 0.000 2.416 26 L HA 0.329 4.689 4.340 0.034 0.000 0.216 26 L C 1.750 178.462 176.870 -0.262 0.000 1.098 26 L CA -0.015 54.694 54.840 -0.217 0.000 0.840 26 L CB -0.025 41.899 42.059 -0.225 0.000 0.981 26 L HN 0.229 nan 8.230 nan 0.000 0.462 27 L N 1.058 122.066 121.223 -0.359 0.000 2.462 27 L HA 0.105 4.465 4.340 0.034 0.000 0.272 27 L C 1.317 177.954 176.870 -0.389 0.000 1.166 27 L CA 0.770 55.298 54.840 -0.519 0.000 0.880 27 L CB 0.525 42.188 42.059 -0.660 0.000 1.142 27 L HN 0.416 nan 8.230 nan 0.000 0.473 28 G N 1.912 110.524 108.800 -0.313 0.000 2.205 28 G HA2 -0.359 3.621 3.960 0.034 0.000 0.261 28 G HA3 -0.359 3.621 3.960 0.034 0.000 0.261 28 G C 0.671 175.569 174.900 -0.004 0.000 0.980 28 G CA 0.797 45.913 45.100 0.027 0.000 0.632 28 G HN 0.699 nan 8.290 nan 0.000 0.533 29 T N -2.997 111.515 114.554 -0.070 0.000 3.499 29 T HA 0.323 4.693 4.350 0.034 0.000 0.227 29 T C 1.704 176.367 174.700 -0.061 0.000 0.946 29 T CA 1.105 63.172 62.100 -0.055 0.000 1.368 29 T CB -0.015 68.812 68.868 -0.068 0.000 1.227 29 T HN 0.106 nan 8.240 nan 0.000 0.398 30 E N 1.192 121.336 120.200 -0.094 0.000 2.076 30 E HA 0.227 4.597 4.350 0.034 0.000 0.190 30 E C 0.429 176.964 176.600 -0.107 0.000 0.979 30 E CA 0.685 57.025 56.400 -0.100 0.000 0.807 30 E CB 0.253 29.880 29.700 -0.123 0.000 0.761 30 E HN 0.541 nan 8.360 nan 0.000 0.454 31 I N 1.819 122.312 120.570 -0.128 0.000 2.466 31 I HA 0.164 4.355 4.170 0.034 0.000 0.289 31 I C -0.948 175.124 176.117 -0.076 0.000 1.026 31 I CA -0.709 60.519 61.300 -0.119 0.000 1.078 31 I CB 2.123 40.021 38.000 -0.170 0.000 1.249 31 I HN -0.284 nan 8.210 nan 0.000 0.429 32 D N 5.702 126.126 120.400 0.040 0.000 2.280 32 D HA 0.262 4.922 4.640 0.034 0.000 0.236 32 D C -0.438 175.989 176.300 0.212 0.000 1.082 32 D CA -0.142 53.992 54.000 0.224 0.000 0.834 32 D CB 2.283 43.208 40.800 0.208 0.000 1.100 32 D HN 0.026 nan 8.370 nan 0.000 0.486 33 V N 4.169 124.306 119.914 0.372 0.000 2.338 33 V HA 0.014 4.155 4.120 0.034 0.000 0.255 33 V C 1.549 177.793 176.094 0.250 0.000 1.082 33 V CA -0.189 62.284 62.300 0.289 0.000 0.951 33 V CB 1.014 33.077 31.823 0.400 0.000 1.102 33 V HN 0.406 nan 8.190 nan 0.000 0.489 34 V N 3.976 123.979 119.914 0.150 0.000 2.407 34 V HA 0.177 4.317 4.120 0.034 0.000 0.245 34 V C 1.026 177.163 176.094 0.072 0.000 1.041 34 V CA 1.679 64.036 62.300 0.096 0.000 1.040 34 V CB -0.000 31.887 31.823 0.107 0.000 0.671 34 V HN 0.881 nan 8.190 nan 0.000 0.455 35 A N -0.386 122.502 122.820 0.112 0.000 2.549 35 A HA 0.704 5.044 4.320 0.034 0.000 0.297 35 A C -1.051 176.560 177.584 0.045 0.000 1.061 35 A CA -0.256 51.818 52.037 0.061 0.000 0.690 35 A CB 2.025 21.114 19.000 0.150 0.000 1.287 35 A HN 0.515 nan 8.150 nan 0.000 0.402 36 V N -0.274 119.552 119.914 -0.148 0.000 2.628 36 V HA 0.913 5.053 4.120 0.034 0.000 0.306 36 V C -0.313 175.731 176.094 -0.084 0.000 1.045 36 V CA -0.704 61.486 62.300 -0.184 0.000 0.905 36 V CB 1.046 32.401 31.823 -0.779 0.000 0.997 36 V HN 1.875 nan 8.190 nan 0.000 0.436 37 V N 3.084 123.084 119.914 0.143 0.000 2.588 37 V HA 0.768 4.908 4.120 0.034 0.000 0.304 37 V C -1.043 175.253 176.094 0.337 0.000 1.042 37 V CA 0.099 62.520 62.300 0.202 0.000 0.877 37 V CB 1.361 33.267 31.823 0.138 0.000 0.996 37 V HN 1.223 nan 8.190 nan 0.000 0.425 38 D N 3.689 124.333 120.400 0.406 0.000 3.158 38 D HA 0.302 4.962 4.640 0.034 0.000 0.314 38 D C 0.663 177.113 176.300 0.250 0.000 1.308 38 D CA -0.513 53.667 54.000 0.300 0.000 1.001 38 D CB 1.977 42.878 40.800 0.168 0.000 1.389 38 D HN 0.469 nan 8.370 nan 0.000 0.595 39 M N 0.595 120.293 119.600 0.163 0.000 2.460 39 M HA 0.020 4.520 4.480 0.034 0.000 0.263 39 M C 0.860 177.264 176.300 0.173 0.000 1.071 39 M CA 1.293 56.681 55.300 0.147 0.000 1.096 39 M CB -1.620 31.048 32.600 0.113 0.000 1.408 39 M HN 0.356 nan 8.290 nan 0.000 0.463 40 N N -1.900 116.956 118.700 0.260 0.000 3.479 40 N HA 0.296 5.056 4.740 0.034 0.000 0.336 40 N C -0.032 175.690 175.510 0.353 0.000 1.623 40 N CA 0.017 53.227 53.050 0.267 0.000 0.759 40 N CB 1.030 39.658 38.487 0.236 0.000 2.016 40 N HN -0.044 nan 8.380 nan 0.000 0.637 41 T N -3.992 110.694 114.554 0.219 0.000 3.084 41 T HA 0.084 4.454 4.350 0.034 0.000 0.270 41 T C -0.179 174.567 174.700 0.078 0.000 1.008 41 T CA -0.114 62.013 62.100 0.045 0.000 0.900 41 T CB -0.486 68.372 68.868 -0.017 0.000 1.084 41 T HN 0.430 nan 8.240 nan 0.000 0.538 42 D N 1.988 122.566 120.400 0.297 0.000 2.441 42 D HA 0.441 5.102 4.640 0.034 0.000 0.243 42 D C 1.464 178.015 176.300 0.418 0.000 1.257 42 D CA 0.048 54.229 54.000 0.302 0.000 1.027 42 D CB 0.530 41.522 40.800 0.319 0.000 1.084 42 D HN 0.342 nan 8.370 nan 0.000 0.514 43 A N 3.976 126.894 122.820 0.162 0.000 1.940 43 A HA -0.226 4.115 4.320 0.034 0.000 0.219 43 A C 2.017 179.756 177.584 0.258 0.000 1.176 43 A CA 1.394 53.498 52.037 0.111 0.000 0.631 43 A CB -0.427 18.556 19.000 -0.027 0.000 0.814 43 A HN 0.673 nan 8.150 nan 0.000 0.446 44 E N -1.597 118.745 120.200 0.236 0.000 2.070 44 E HA -0.261 4.109 4.350 0.034 0.000 0.197 44 E C 1.872 178.700 176.600 0.381 0.000 1.004 44 E CA 1.793 58.347 56.400 0.256 0.000 0.805 44 E CB -0.293 29.523 29.700 0.194 0.000 0.744 44 E HN 0.733 nan 8.360 nan 0.000 0.451 45 Y N 0.093 120.545 120.300 0.253 0.000 2.220 45 Y HA -0.170 4.399 4.550 0.031 0.000 0.291 45 Y C 1.847 177.918 175.900 0.284 0.000 1.129 45 Y CA 1.140 59.389 58.100 0.248 0.000 1.161 45 Y CB -0.739 37.812 38.460 0.153 0.000 0.997 45 Y HN 0.014 nan 8.280 nan 0.000 0.522 46 F N 0.118 120.124 119.950 0.092 0.000 2.087 46 F HA -0.290 4.256 4.527 0.032 0.000 0.299 46 F C 2.667 178.524 175.800 0.095 0.000 1.100 46 F CA 2.014 60.038 58.000 0.040 0.000 1.226 46 F CB -1.135 37.861 39.000 -0.006 0.000 0.983 46 F HN 0.118 nan 8.300 nan 0.000 0.479 47 A N -1.206 121.810 122.820 0.327 0.000 1.930 47 A HA -0.240 4.100 4.320 0.034 0.000 0.217 47 A C 2.043 179.770 177.584 0.237 0.000 1.175 47 A CA 1.461 53.648 52.037 0.250 0.000 0.627 47 A CB -1.441 17.698 19.000 0.233 0.000 0.815 47 A HN 0.530 nan 8.150 nan 0.000 0.443 48 Y N 0.712 121.140 120.300 0.214 0.000 2.181 48 Y HA -0.248 4.319 4.550 0.028 0.000 0.288 48 Y C 2.361 178.386 175.900 0.208 0.000 1.146 48 Y CA 2.318 60.586 58.100 0.280 0.000 1.164 48 Y CB -0.455 38.224 38.460 0.366 0.000 0.982 48 Y HN 0.442 nan 8.280 nan 0.000 0.515 49 Q N -0.511 119.231 119.800 -0.098 0.000 2.119 49 Q HA -0.152 4.209 4.340 0.034 0.000 0.201 49 Q C 2.256 178.117 176.000 -0.231 0.000 0.972 49 Q CA 1.886 57.524 55.803 -0.274 0.000 0.847 49 Q CB -0.141 28.406 28.738 -0.317 0.000 0.903 49 Q HN 0.566 nan 8.270 nan 0.000 0.433 50 M N -0.366 119.155 119.600 -0.132 0.000 2.254 50 M HA -0.096 4.405 4.480 0.034 0.000 0.265 50 M C 2.222 178.422 176.300 -0.167 0.000 1.066 50 M CA 1.140 56.324 55.300 -0.193 0.000 1.123 50 M CB -0.102 32.457 32.600 -0.068 0.000 1.388 50 M HN 0.047 nan 8.290 nan 0.000 0.425 51 R N -0.228 120.203 120.500 -0.116 0.000 2.073 51 R HA -0.063 4.298 4.340 0.034 0.000 0.229 51 R C -0.467 175.523 176.300 -0.516 0.000 1.120 51 R CA 1.028 56.977 56.100 -0.251 0.000 0.967 51 R CB 0.334 30.395 30.300 -0.399 0.000 0.862 51 R HN 0.179 nan 8.270 nan 0.000 0.436 52 Y N -0.157 120.075 120.300 -0.114 0.000 2.364 52 Y HA 0.360 4.918 4.550 0.014 0.000 0.340 52 Y C -0.787 175.033 175.900 -0.133 0.000 0.975 52 Y CA -1.398 56.629 58.100 -0.122 0.000 1.089 52 Y CB 1.794 40.124 38.460 -0.217 0.000 1.192 52 Y HN -0.046 nan 8.280 nan 0.000 0.454 53 D N 1.629 122.091 120.400 0.103 0.000 2.686 53 D HA 0.160 4.821 4.640 0.034 0.000 0.249 53 D C 0.228 176.567 176.300 0.065 0.000 1.260 53 D CA -0.129 53.911 54.000 0.068 0.000 0.910 53 D CB 2.135 43.001 40.800 0.110 0.000 1.323 53 D HN 0.621 nan 8.370 nan 0.000 0.561 54 T N 1.806 116.383 114.554 0.040 0.000 2.665 54 T HA -0.149 4.222 4.350 0.034 0.000 0.268 54 T C 1.745 176.421 174.700 -0.039 0.000 1.035 54 T CA 1.895 64.005 62.100 0.016 0.000 1.151 54 T CB 0.106 68.988 68.868 0.024 0.000 0.862 54 T HN 0.456 nan 8.240 nan 0.000 0.438 55 V N 0.066 119.921 119.914 -0.098 0.000 2.685 55 V HA 0.062 4.202 4.120 0.034 0.000 0.244 55 V C 1.718 177.563 176.094 -0.414 0.000 1.054 55 V CA 1.048 63.173 62.300 -0.291 0.000 1.076 55 V CB -0.419 31.172 31.823 -0.386 0.000 0.725 55 V HN 0.551 nan 8.190 nan 0.000 0.467 56 H N 0.880 119.934 119.070 -0.028 0.000 2.551 56 H HA 0.495 5.070 4.556 0.032 0.000 0.271 56 H C 1.306 176.609 175.328 -0.041 0.000 0.984 56 H CA 0.714 56.720 56.048 -0.070 0.000 1.164 56 H CB 0.309 30.074 29.762 0.004 0.000 1.437 56 H HN 0.690 nan 8.280 nan 0.000 0.550 57 G N 1.682 110.516 108.800 0.057 0.000 2.760 57 G HA2 -0.246 3.734 3.960 0.034 0.000 0.246 57 G HA3 -0.246 3.734 3.960 0.034 0.000 0.246 57 G C -0.641 174.322 174.900 0.105 0.000 1.359 57 G CA -0.835 44.300 45.100 0.059 0.000 0.861 57 G HN 0.247 nan 8.290 nan 0.000 0.541 58 K N -0.300 120.158 120.400 0.096 0.000 2.416 58 K HA 0.268 4.609 4.320 0.034 0.000 0.283 58 K C 0.366 177.031 176.600 0.109 0.000 1.037 58 K CA -0.391 55.935 56.287 0.065 0.000 0.995 58 K CB 0.471 33.001 32.500 0.050 0.000 0.938 58 K HN 0.381 nan 8.250 nan 0.000 0.475 59 F N 3.248 123.145 119.950 -0.089 0.000 2.612 59 F HA -0.089 4.458 4.527 0.033 0.000 0.389 59 F C 1.169 176.903 175.800 -0.110 0.000 1.055 59 F CA 0.111 58.094 58.000 -0.029 0.000 1.232 59 F CB 0.497 39.508 39.000 0.018 0.000 1.044 59 F HN 0.447 nan 8.300 nan 0.000 0.560 60 K N 4.538 124.751 120.400 -0.313 0.000 2.217 60 K HA -0.054 4.286 4.320 0.034 0.000 0.202 60 K C -0.536 175.529 176.600 -0.892 0.000 1.051 60 K CA 1.033 56.937 56.287 -0.639 0.000 0.952 60 K CB -0.284 31.723 32.500 -0.823 0.000 0.736 60 K HN 0.522 nan 8.250 nan 0.000 0.453 61 Y N 1.024 120.842 120.300 -0.803 0.000 2.334 61 Y HA 0.222 4.796 4.550 0.041 0.000 0.328 61 Y C 0.332 175.945 175.900 -0.479 0.000 1.130 61 Y CA -1.129 56.556 58.100 -0.691 0.000 1.163 61 Y CB 0.892 38.841 38.460 -0.852 0.000 1.207 61 Y HN -0.077 nan 8.280 nan 0.000 0.471 62 E N 2.237 122.397 120.200 -0.068 0.000 2.344 62 E HA 0.327 4.697 4.350 0.034 0.000 0.270 62 E C -1.409 175.259 176.600 0.113 0.000 1.021 62 E CA -0.342 56.067 56.400 0.016 0.000 0.887 62 E CB 0.675 30.394 29.700 0.031 0.000 0.997 62 E HN 0.451 nan 8.360 nan 0.000 0.429 63 V N 4.340 124.354 119.914 0.167 0.000 2.417 63 V HA 0.348 4.488 4.120 0.034 0.000 0.291 63 V C 0.202 176.388 176.094 0.152 0.000 1.024 63 V CA -0.680 61.750 62.300 0.216 0.000 0.861 63 V CB 1.664 33.662 31.823 0.291 0.000 0.985 63 V HN 0.743 nan 8.190 nan 0.000 0.436 64 T N 2.838 117.469 114.554 0.129 0.000 2.910 64 T HA 0.786 5.156 4.350 0.034 0.000 0.287 64 T C -0.203 174.549 174.700 0.086 0.000 1.050 64 T CA -0.382 61.779 62.100 0.100 0.000 1.011 64 T CB 2.077 70.994 68.868 0.080 0.000 1.195 64 T HN 0.947 nan 8.240 nan 0.000 0.540 65 T N -0.710 113.887 114.554 0.071 0.000 2.900 65 T HA 0.833 5.203 4.350 0.034 0.000 0.295 65 T C -0.597 174.124 174.700 0.034 0.000 1.044 65 T CA -0.701 61.428 62.100 0.050 0.000 0.995 65 T CB 1.709 70.616 68.868 0.065 0.000 1.072 65 T HN 0.718 nan 8.240 nan 0.000 0.473 66 T N -0.117 114.445 114.554 0.013 0.000 2.696 66 T HA 0.672 5.042 4.350 0.034 0.000 0.291 66 T C -1.024 173.673 174.700 -0.006 0.000 1.095 66 T CA -1.282 60.822 62.100 0.007 0.000 1.026 66 T CB 1.220 70.090 68.868 0.003 0.000 1.390 66 T HN 0.713 nan 8.240 nan 0.000 0.513 67 K N 1.172 121.567 120.400 -0.007 0.000 2.156 67 K HA 0.480 4.821 4.320 0.034 0.000 0.271 67 K C 1.418 178.004 176.600 -0.023 0.000 0.995 67 K CA -0.409 55.868 56.287 -0.016 0.000 0.890 67 K CB 1.345 33.839 32.500 -0.009 0.000 1.073 67 K HN 0.712 nan 8.250 nan 0.000 0.454 68 S N 0.857 116.536 115.700 -0.034 0.000 2.374 68 S HA -0.165 4.325 4.470 0.034 0.000 0.227 68 S C 0.808 175.393 174.600 -0.026 0.000 1.037 68 S CA 1.046 59.225 58.200 -0.036 0.000 1.024 68 S CB -0.358 62.815 63.200 -0.045 0.000 0.861 68 S HN 0.649 nan 8.310 nan 0.000 0.456 69 S N -0.357 115.330 115.700 -0.022 0.000 2.579 69 S HA 0.612 5.103 4.470 0.034 0.000 0.272 69 S C -3.008 171.585 174.600 -0.011 0.000 1.141 69 S CA -1.419 56.772 58.200 -0.016 0.000 0.843 69 S CB 1.559 64.749 63.200 -0.016 0.000 1.122 69 S HN -0.027 nan 8.310 nan 0.000 0.468 70 P HA -0.058 nan 4.420 nan 0.000 0.225 70 P C 1.551 178.848 177.300 -0.005 0.000 1.148 70 P CA 1.355 64.452 63.100 -0.005 0.000 0.779 70 P CB -0.155 31.543 31.700 -0.003 0.000 0.780 71 S N -1.627 114.069 115.700 -0.007 0.000 2.419 71 S HA -0.056 4.434 4.470 0.034 0.000 0.233 71 S C 1.008 175.604 174.600 -0.006 0.000 1.016 71 S CA 0.430 58.626 58.200 -0.007 0.000 0.974 71 S CB -1.438 61.756 63.200 -0.009 0.000 0.786 71 S HN -0.078 nan 8.310 nan 0.000 0.492 72 V N 2.349 122.258 119.914 -0.008 0.000 2.655 72 V HA 0.392 4.532 4.120 0.034 0.000 0.300 72 V C 1.672 177.765 176.094 -0.002 0.000 1.044 72 V CA 0.194 62.489 62.300 -0.008 0.000 1.095 72 V CB 0.499 32.313 31.823 -0.014 0.000 0.952 72 V HN 0.492 nan 8.190 nan 0.000 0.485 73 A N 5.260 128.081 122.820 0.002 0.000 1.897 73 A HA 0.024 4.364 4.320 0.034 0.000 0.215 73 A C 1.054 178.646 177.584 0.012 0.000 1.181 73 A CA 1.131 53.173 52.037 0.007 0.000 0.620 73 A CB 0.016 19.021 19.000 0.009 0.000 0.821 73 A HN 0.771 nan 8.150 nan 0.000 0.443 74 K N -0.258 120.151 120.400 0.015 0.000 2.395 74 K HA 0.388 4.728 4.320 0.034 0.000 0.245 74 K C -1.634 174.977 176.600 0.018 0.000 1.017 74 K CA -1.054 55.247 56.287 0.024 0.000 0.852 74 K CB 0.905 33.428 32.500 0.038 0.000 1.311 74 K HN -0.004 nan 8.250 nan 0.000 0.452 75 D N 2.234 122.650 120.400 0.026 0.000 2.493 75 D HA -0.038 4.623 4.640 0.034 0.000 0.240 75 D C 0.235 176.533 176.300 -0.003 0.000 1.142 75 D CA 0.733 54.742 54.000 0.015 0.000 0.872 75 D CB 0.493 41.313 40.800 0.033 0.000 1.173 75 D HN 0.515 nan 8.370 nan 0.000 0.467 76 D N -0.696 119.678 120.400 -0.043 0.000 2.527 76 D HA 0.016 4.676 4.640 0.034 0.000 0.224 76 D C -0.457 175.746 176.300 -0.162 0.000 1.217 76 D CA -0.199 53.740 54.000 -0.101 0.000 0.819 76 D CB 0.094 40.843 40.800 -0.085 0.000 1.061 76 D HN 0.108 nan 8.370 nan 0.000 0.515 77 T N 1.504 115.989 114.554 -0.116 0.000 2.879 77 T HA 0.394 4.765 4.350 0.034 0.000 0.290 77 T C -0.547 174.100 174.700 -0.089 0.000 0.993 77 T CA -0.723 61.305 62.100 -0.119 0.000 0.975 77 T CB 1.927 70.750 68.868 -0.075 0.000 0.981 77 T HN -0.090 nan 8.240 nan 0.000 0.439 78 L N 3.307 124.460 121.223 -0.118 0.000 2.350 78 L HA 0.550 4.910 4.340 0.034 0.000 0.275 78 L C -0.058 176.819 176.870 0.012 0.000 1.099 78 L CA -0.503 54.308 54.840 -0.048 0.000 0.808 78 L CB 1.131 43.124 42.059 -0.109 0.000 1.149 78 L HN 0.438 nan 8.230 nan 0.000 0.442 79 V N 4.093 124.047 119.914 0.067 0.000 2.349 79 V HA 0.419 4.559 4.120 0.034 0.000 0.284 79 V C -0.222 175.968 176.094 0.161 0.000 1.014 79 V CA -0.661 61.698 62.300 0.098 0.000 0.826 79 V CB 1.976 33.838 31.823 0.065 0.000 1.009 79 V HN 0.433 nan 8.190 nan 0.000 0.431 80 V N 4.341 124.396 119.914 0.235 0.000 2.350 80 V HA 0.409 4.549 4.120 0.034 0.000 0.285 80 V C 0.830 177.038 176.094 0.191 0.000 1.014 80 V CA -0.755 61.713 62.300 0.279 0.000 0.831 80 V CB 1.177 33.311 31.823 0.518 0.000 1.000 80 V HN 1.022 nan 8.190 nan 0.000 0.433 81 N N 3.858 122.630 118.700 0.120 0.000 2.696 81 N HA -0.279 4.482 4.740 0.034 0.000 0.271 81 N C 1.310 176.874 175.510 0.089 0.000 0.997 81 N CA 0.995 54.091 53.050 0.077 0.000 0.801 81 N CB -0.449 38.056 38.487 0.030 0.000 0.913 81 N HN 1.388 nan 8.380 nan 0.000 0.557 82 G N -0.331 108.525 108.800 0.093 0.000 2.320 82 G HA2 -0.331 3.649 3.960 0.034 0.000 0.242 82 G HA3 -0.331 3.649 3.960 0.034 0.000 0.242 82 G C -0.012 174.945 174.900 0.095 0.000 1.033 82 G CA 0.515 45.661 45.100 0.077 0.000 0.620 82 G HN 0.752 nan 8.290 nan 0.000 0.517 83 H N 2.163 121.263 119.070 0.050 0.000 2.819 83 H HA 0.426 5.002 4.556 0.033 0.000 0.303 83 H C 0.395 175.771 175.328 0.079 0.000 1.058 83 H CA -0.022 56.064 56.048 0.063 0.000 1.471 83 H CB 0.309 30.118 29.762 0.077 0.000 1.480 83 H HN 0.336 nan 8.280 nan 0.000 0.517 84 R N 5.235 125.587 120.500 -0.246 0.000 2.265 84 R HA 0.339 4.700 4.340 0.034 0.000 0.319 84 R C -0.661 175.555 176.300 -0.140 0.000 1.006 84 R CA -0.764 55.255 56.100 -0.136 0.000 0.880 84 R CB 0.904 31.128 30.300 -0.127 0.000 1.077 84 R HN 0.421 nan 8.270 nan 0.000 0.454 85 I N 3.723 124.256 120.570 -0.061 0.000 2.439 85 I HA 0.170 4.361 4.170 0.034 0.000 0.285 85 I C -0.675 175.349 176.117 -0.154 0.000 1.021 85 I CA -0.732 60.525 61.300 -0.072 0.000 1.091 85 I CB 1.677 39.636 38.000 -0.068 0.000 1.242 85 I HN 0.366 nan 8.210 nan 0.000 0.439 86 L N 6.628 127.769 121.223 -0.137 0.000 2.367 86 L HA 0.355 4.715 4.340 0.034 0.000 0.275 86 L C -0.403 176.302 176.870 -0.275 0.000 1.129 86 L CA 0.387 55.125 54.840 -0.170 0.000 0.839 86 L CB 0.381 42.377 42.059 -0.106 0.000 1.133 86 L HN 0.712 nan 8.230 nan 0.000 0.453 87 C N 5.972 125.035 119.300 -0.395 0.000 2.349 87 C HA 0.492 4.973 4.460 0.034 0.000 0.348 87 C C 0.444 175.239 174.990 -0.326 0.000 1.223 87 C CA -0.909 57.743 59.018 -0.609 0.000 1.746 87 C CB -0.545 26.582 27.740 -1.023 0.000 2.360 87 C HN 0.682 nan 8.230 nan 0.000 0.533 88 V N 3.303 123.083 119.914 -0.223 0.000 2.732 88 V HA 0.585 4.725 4.120 0.034 0.000 0.310 88 V C -0.159 175.902 176.094 -0.055 0.000 1.053 88 V CA -0.810 61.410 62.300 -0.133 0.000 0.957 88 V CB 1.478 33.207 31.823 -0.156 0.000 1.018 88 V HN 0.849 nan 8.190 nan 0.000 0.452 89 K N 3.637 124.013 120.400 -0.039 0.000 2.270 89 K HA 0.647 4.988 4.320 0.034 0.000 0.276 89 K C 0.298 176.912 176.600 0.024 0.000 1.023 89 K CA 0.201 56.501 56.287 0.021 0.000 0.955 89 K CB 0.976 33.484 32.500 0.013 0.000 0.975 89 K HN 1.235 nan 8.250 nan 0.000 0.471 90 A N 4.151 127.022 122.820 0.085 0.000 2.546 90 A HA 0.011 4.352 4.320 0.034 0.000 0.243 90 A C -0.476 177.142 177.584 0.057 0.000 1.063 90 A CA 0.182 52.281 52.037 0.103 0.000 0.757 90 A CB 0.185 19.272 19.000 0.146 0.000 0.991 90 A HN 0.668 nan 8.150 nan 0.000 0.503 91 Q N 1.687 121.509 119.800 0.038 0.000 2.293 91 Q HA 0.283 4.643 4.340 0.034 0.000 0.261 91 Q C 0.708 176.749 176.000 0.068 0.000 0.960 91 Q CA -0.514 55.287 55.803 -0.003 0.000 0.882 91 Q CB 1.624 30.298 28.738 -0.107 0.000 1.275 91 Q HN 0.834 nan 8.270 nan 0.000 0.445 92 R N 1.070 121.621 120.500 0.084 0.000 2.200 92 R HA -0.081 4.279 4.340 0.034 0.000 0.234 92 R C 0.690 177.053 176.300 0.104 0.000 1.127 92 R CA 0.923 57.122 56.100 0.164 0.000 0.989 92 R CB 0.214 30.580 30.300 0.110 0.000 0.869 92 R HN 0.508 nan 8.270 nan 0.000 0.459 93 N N -0.230 118.417 118.700 -0.087 0.000 2.448 93 N HA 0.130 4.891 4.740 0.034 0.000 0.279 93 N C -2.402 172.875 175.510 -0.388 0.000 1.025 93 N CA -1.943 50.963 53.050 -0.241 0.000 0.898 93 N CB 1.992 40.406 38.487 -0.122 0.000 1.303 93 N HN -0.293 nan 8.380 nan 0.000 0.495 94 P HA -0.125 nan 4.420 nan 0.000 0.218 94 P C 0.922 178.008 177.300 -0.357 0.000 1.146 94 P CA 1.005 63.699 63.100 -0.677 0.000 0.813 94 P CB 0.208 31.150 31.700 -1.264 0.000 0.778 95 A N -0.435 122.221 122.820 -0.273 0.000 2.125 95 A HA -0.163 4.178 4.320 0.034 0.000 0.219 95 A C 1.619 179.121 177.584 -0.136 0.000 1.156 95 A CA 1.587 53.536 52.037 -0.146 0.000 0.671 95 A CB -0.897 18.038 19.000 -0.109 0.000 0.794 95 A HN 0.113 nan 8.150 nan 0.000 0.459 96 D N -0.533 119.760 120.400 -0.178 0.000 2.349 96 D HA 0.121 4.781 4.640 0.034 0.000 0.214 96 D C 0.033 176.184 176.300 -0.247 0.000 1.063 96 D CA -0.106 53.793 54.000 -0.168 0.000 0.847 96 D CB 0.062 40.782 40.800 -0.134 0.000 0.933 96 D HN 0.139 nan 8.370 nan 0.000 0.513 97 L N 2.664 123.666 121.223 -0.369 0.000 2.490 97 L HA 0.076 4.436 4.340 0.034 0.000 0.274 97 L C -1.533 174.963 176.870 -0.624 0.000 1.201 97 L CA -1.157 53.275 54.840 -0.681 0.000 0.869 97 L CB 0.021 41.342 42.059 -1.231 0.000 1.123 97 L HN -0.117 nan 8.230 nan 0.000 0.484 98 P HA -0.031 nan 4.420 nan 0.000 0.246 98 P C 0.880 178.093 177.300 -0.145 0.000 1.686 98 P CA 0.167 63.101 63.100 -0.278 0.000 0.867 98 P CB -0.301 31.279 31.700 -0.200 0.000 1.733 99 W N 0.895 122.199 121.300 0.007 0.000 2.317 99 W HA -0.170 4.509 4.660 0.033 0.000 0.318 99 W C 2.581 179.099 176.519 -0.003 0.000 1.227 99 W CA 0.926 58.277 57.345 0.010 0.000 1.269 99 W CB -1.468 28.006 29.460 0.024 0.000 1.155 99 W HN 0.124 nan 8.180 nan 0.000 0.484 100 G N 0.864 109.799 108.800 0.225 0.000 2.476 100 G HA2 -0.298 3.683 3.960 0.034 0.000 0.218 100 G HA3 -0.298 3.683 3.960 0.034 0.000 0.218 100 G C 1.333 176.280 174.900 0.079 0.000 1.164 100 G CA 1.487 46.658 45.100 0.118 0.000 0.768 100 G HN 0.242 nan 8.290 nan 0.000 0.560 101 K N -0.356 120.076 120.400 0.053 0.000 2.032 101 K HA -0.028 4.313 4.320 0.034 0.000 0.209 101 K C 2.296 178.924 176.600 0.047 0.000 1.048 101 K CA 0.933 57.237 56.287 0.029 0.000 0.927 101 K CB -0.324 32.174 32.500 -0.002 0.000 0.712 101 K HN 0.146 nan 8.250 nan 0.000 0.441 102 L N -0.209 121.064 121.223 0.082 0.000 2.275 102 L HA 0.006 4.366 4.340 0.034 0.000 0.215 102 L C 1.503 178.435 176.870 0.103 0.000 1.119 102 L CA 1.835 56.736 54.840 0.102 0.000 0.790 102 L CB -0.991 41.175 42.059 0.178 0.000 0.919 102 L HN 0.600 nan 8.230 nan 0.000 0.443 103 G N -1.284 107.580 108.800 0.107 0.000 2.143 103 G HA2 -0.253 3.727 3.960 0.034 0.000 0.249 103 G HA3 -0.253 3.727 3.960 0.034 0.000 0.249 103 G C 0.411 175.360 174.900 0.082 0.000 0.981 103 G CA 0.218 45.365 45.100 0.078 0.000 0.665 103 G HN 0.148 nan 8.290 nan 0.000 0.528 104 V N 0.750 120.742 119.914 0.130 0.000 2.485 104 V HA 0.249 4.390 4.120 0.034 0.000 0.287 104 V C 1.439 177.497 176.094 -0.059 0.000 1.022 104 V CA 1.441 63.771 62.300 0.049 0.000 1.067 104 V CB 1.491 33.361 31.823 0.078 0.000 0.967 104 V HN 0.562 nan 8.190 nan 0.000 0.479 105 E N 3.901 124.053 120.200 -0.080 0.000 2.206 105 E HA 0.065 4.435 4.350 0.034 0.000 0.195 105 E C -0.420 175.909 176.600 -0.452 0.000 0.935 105 E CA 0.115 56.392 56.400 -0.206 0.000 0.875 105 E CB 0.398 30.033 29.700 -0.108 0.000 0.841 105 E HN 0.695 nan 8.360 nan 0.000 0.477 106 Y N 0.391 120.566 120.300 -0.208 0.000 2.331 106 Y HA 0.367 4.937 4.550 0.034 0.000 0.338 106 Y C -0.404 175.254 175.900 -0.403 0.000 0.992 106 Y CA -0.850 57.106 58.100 -0.240 0.000 1.121 106 Y CB 1.933 40.292 38.460 -0.169 0.000 1.184 106 Y HN -0.185 nan 8.280 nan 0.000 0.469 107 V N 6.126 125.814 119.914 -0.376 0.000 2.370 107 V HA 0.494 4.635 4.120 0.034 0.000 0.283 107 V C -0.406 175.508 176.094 -0.300 0.000 1.023 107 V CA -0.760 61.199 62.300 -0.568 0.000 0.857 107 V CB 0.495 31.701 31.823 -1.029 0.000 0.985 107 V HN 0.711 nan 8.190 nan 0.000 0.443 108 I N 5.882 126.336 120.570 -0.193 0.000 2.363 108 I HA 0.278 4.468 4.170 0.034 0.000 0.292 108 I C 0.209 176.297 176.117 -0.048 0.000 1.075 108 I CA 0.067 61.320 61.300 -0.079 0.000 1.333 108 I CB 0.995 38.981 38.000 -0.023 0.000 1.415 108 I HN 0.675 nan 8.210 nan 0.000 0.502 109 E N 5.860 126.052 120.200 -0.014 0.000 1.993 109 E HA 0.181 4.552 4.350 0.034 0.000 0.271 109 E C -0.111 176.589 176.600 0.168 0.000 1.008 109 E CA -0.378 56.082 56.400 0.101 0.000 0.814 109 E CB 0.469 30.271 29.700 0.171 0.000 1.098 109 E HN 0.512 nan 8.360 nan 0.000 0.407 110 S N 1.328 117.142 115.700 0.189 0.000 2.809 110 S HA 0.041 4.531 4.470 0.034 0.000 0.248 110 S C 1.064 175.755 174.600 0.151 0.000 1.071 110 S CA 0.032 58.327 58.200 0.159 0.000 1.059 110 S CB -0.096 63.191 63.200 0.144 0.000 0.923 110 S HN 0.445 nan 8.310 nan 0.000 0.516 111 T N -1.952 112.707 114.554 0.176 0.000 3.014 111 T HA 0.369 4.740 4.350 0.034 0.000 0.263 111 T C 1.847 176.548 174.700 0.002 0.000 1.078 111 T CA 1.132 63.297 62.100 0.108 0.000 1.135 111 T CB -0.645 68.300 68.868 0.129 0.000 0.895 111 T HN 1.370 nan 8.240 nan 0.000 0.480 112 G N 0.639 109.436 108.800 -0.004 0.000 2.179 112 G HA2 -0.183 3.798 3.960 0.034 0.000 0.260 112 G HA3 -0.183 3.798 3.960 0.034 0.000 0.260 112 G C 0.467 175.282 174.900 -0.142 0.000 0.977 112 G CA 0.364 45.437 45.100 -0.046 0.000 0.641 112 G HN 0.506 nan 8.290 nan 0.000 0.533 113 L N -1.057 119.967 121.223 -0.331 0.000 2.749 113 L HA 0.549 4.910 4.340 0.034 0.000 0.242 113 L C 0.501 176.908 176.870 -0.773 0.000 1.103 113 L CA 0.345 54.794 54.840 -0.652 0.000 0.906 113 L CB 0.124 41.576 42.059 -1.011 0.000 1.228 113 L HN 0.185 nan 8.230 nan 0.000 0.517 114 F N -1.646 118.369 119.950 0.108 0.000 2.627 114 F HA 0.376 4.923 4.527 0.034 0.000 0.329 114 F C 1.425 177.297 175.800 0.121 0.000 1.378 114 F CA -0.302 57.767 58.000 0.114 0.000 1.134 114 F CB 0.013 39.099 39.000 0.144 0.000 1.229 114 F HN -0.307 nan 8.300 nan 0.000 0.537 115 T N 0.079 114.726 114.554 0.156 0.000 3.037 115 T HA 0.336 4.706 4.350 0.034 0.000 0.251 115 T C 1.110 175.878 174.700 0.113 0.000 1.079 115 T CA 0.302 62.473 62.100 0.117 0.000 1.067 115 T CB 0.036 68.936 68.868 0.053 0.000 0.948 115 T HN 0.333 nan 8.240 nan 0.000 0.496 116 A N 1.622 124.514 122.820 0.121 0.000 2.454 116 A HA 0.316 4.657 4.320 0.034 0.000 0.260 116 A C 1.479 179.139 177.584 0.127 0.000 1.106 116 A CA -0.151 51.951 52.037 0.108 0.000 0.780 116 A CB 0.213 19.273 19.000 0.100 0.000 1.044 116 A HN 0.423 nan 8.150 nan 0.000 0.498 117 K N 2.662 123.125 120.400 0.106 0.000 2.059 117 K HA -0.253 4.088 4.320 0.034 0.000 0.212 117 K C 1.943 178.609 176.600 0.111 0.000 1.050 117 K CA 1.963 58.317 56.287 0.111 0.000 0.927 117 K CB -0.238 32.318 32.500 0.094 0.000 0.714 117 K HN 0.819 nan 8.250 nan 0.000 0.447 118 A N 0.416 123.291 122.820 0.092 0.000 2.019 118 A HA -0.098 4.243 4.320 0.034 0.000 0.219 118 A C 2.176 179.804 177.584 0.074 0.000 1.164 118 A CA 1.884 53.966 52.037 0.076 0.000 0.644 118 A CB -0.551 18.487 19.000 0.062 0.000 0.805 118 A HN 0.517 nan 8.150 nan 0.000 0.449 119 A N -0.665 122.219 122.820 0.107 0.000 1.935 119 A HA 0.413 4.753 4.320 0.034 0.000 0.214 119 A C 2.392 180.018 177.584 0.070 0.000 1.178 119 A CA 1.366 53.473 52.037 0.116 0.000 0.640 119 A CB -0.706 18.445 19.000 0.251 0.000 0.825 119 A HN 0.893 nan 8.150 nan 0.000 0.447 120 A N 0.279 123.198 122.820 0.165 0.000 1.929 120 A HA -0.093 4.247 4.320 0.034 0.000 0.216 120 A C 1.724 179.423 177.584 0.191 0.000 1.176 120 A CA 1.342 53.526 52.037 0.245 0.000 0.628 120 A CB -0.512 18.662 19.000 0.289 0.000 0.816 120 A HN 0.588 nan 8.150 nan 0.000 0.444 121 E N -0.211 120.063 120.200 0.124 0.000 2.333 121 E HA -0.151 4.220 4.350 0.034 0.000 0.200 121 E C 1.905 178.527 176.600 0.037 0.000 1.010 121 E CA 0.454 56.910 56.400 0.094 0.000 0.841 121 E CB -0.373 29.375 29.700 0.079 0.000 0.757 121 E HN 0.652 nan 8.360 nan 0.000 0.508 122 G N 1.364 110.130 108.800 -0.057 0.000 2.469 122 G HA2 -0.297 3.683 3.960 0.034 0.000 0.219 122 G HA3 -0.297 3.683 3.960 0.034 0.000 0.219 122 G C 1.224 176.063 174.900 -0.101 0.000 1.150 122 G CA 0.898 45.904 45.100 -0.155 0.000 0.763 122 G HN 0.361 nan 8.290 nan 0.000 0.561 123 H N -0.323 118.810 119.070 0.105 0.000 2.457 123 H HA -0.010 4.567 4.556 0.034 0.000 0.297 123 H C 2.578 178.022 175.328 0.194 0.000 1.092 123 H CA 0.989 57.196 56.048 0.266 0.000 1.309 123 H CB -0.114 29.745 29.762 0.161 0.000 1.382 123 H HN 0.232 nan 8.280 nan 0.000 0.535 124 L N 0.591 121.926 121.223 0.186 0.000 2.072 124 L HA -0.059 4.302 4.340 0.034 0.000 0.205 124 L C 2.644 179.557 176.870 0.071 0.000 1.079 124 L CA 1.215 56.110 54.840 0.091 0.000 0.752 124 L CB -0.485 41.603 42.059 0.049 0.000 0.906 124 L HN 0.021 nan 8.230 nan 0.000 0.436 125 R N -0.805 119.727 120.500 0.053 0.000 2.105 125 R HA -0.129 4.232 4.340 0.034 0.000 0.239 125 R C 2.066 178.395 176.300 0.048 0.000 1.135 125 R CA 1.222 57.339 56.100 0.027 0.000 0.967 125 R CB -0.813 29.484 30.300 -0.004 0.000 0.861 125 R HN 0.467 nan 8.270 nan 0.000 0.442 126 G N -1.253 107.610 108.800 0.105 0.000 2.625 126 G HA2 0.043 4.024 3.960 0.034 0.000 0.214 126 G HA3 0.043 4.024 3.960 0.034 0.000 0.214 126 G C 0.877 175.902 174.900 0.209 0.000 1.132 126 G CA 0.706 45.883 45.100 0.129 0.000 0.782 126 G HN 0.522 nan 8.290 nan 0.000 0.538 127 G N -1.612 107.302 108.800 0.191 0.000 2.211 127 G HA2 0.169 4.149 3.960 0.034 0.000 0.201 127 G HA3 0.169 4.149 3.960 0.034 0.000 0.201 127 G C 0.563 175.537 174.900 0.122 0.000 0.997 127 G CA 0.260 45.447 45.100 0.145 0.000 0.652 127 G HN 1.238 nan 8.290 nan 0.000 0.500 128 A N -0.059 122.844 122.820 0.139 0.000 2.406 128 A HA 0.748 5.089 4.320 0.034 0.000 0.243 128 A C 1.263 178.785 177.584 -0.103 0.000 1.082 128 A CA 0.974 52.966 52.037 -0.076 0.000 0.786 128 A CB 0.322 19.159 19.000 -0.272 0.000 1.029 128 A HN 0.387 nan 8.150 nan 0.000 0.495 129 R N -0.529 119.842 120.500 -0.214 0.000 2.195 129 R HA 0.120 4.481 4.340 0.034 0.000 0.197 129 R C -0.313 175.873 176.300 -0.191 0.000 0.990 129 R CA 0.629 56.601 56.100 -0.213 0.000 1.048 129 R CB 0.174 30.312 30.300 -0.269 0.000 0.997 129 R HN 0.528 nan 8.270 nan 0.000 0.502 130 K N 0.855 121.071 120.400 -0.307 0.000 2.464 130 K HA 0.394 4.734 4.320 0.034 0.000 0.253 130 K C -1.233 175.294 176.600 -0.121 0.000 0.933 130 K CA -0.676 55.507 56.287 -0.174 0.000 0.801 130 K CB 2.958 35.282 32.500 -0.294 0.000 1.271 130 K HN -0.215 nan 8.250 nan 0.000 0.430 131 V N 1.881 121.795 119.914 -0.001 0.000 2.487 131 V HA 0.375 4.515 4.120 0.034 0.000 0.298 131 V C -0.349 175.761 176.094 0.027 0.000 1.028 131 V CA -1.057 61.232 62.300 -0.018 0.000 0.860 131 V CB 2.004 33.863 31.823 0.061 0.000 0.991 131 V HN 0.418 nan 8.190 nan 0.000 0.427 132 V N 6.281 126.192 119.914 -0.005 0.000 2.318 132 V HA 0.418 4.558 4.120 0.034 0.000 0.271 132 V C 0.096 176.210 176.094 0.033 0.000 1.030 132 V CA -0.315 61.988 62.300 0.005 0.000 0.844 132 V CB 1.174 32.975 31.823 -0.036 0.000 1.015 132 V HN 0.690 nan 8.190 nan 0.000 0.460 133 I N 4.357 124.971 120.570 0.074 0.000 2.471 133 I HA 0.108 4.298 4.170 0.034 0.000 0.286 133 I C 1.228 177.426 176.117 0.135 0.000 1.079 133 I CA 0.378 61.747 61.300 0.115 0.000 1.398 133 I CB 1.464 39.542 38.000 0.130 0.000 1.403 133 I HN 0.712 nan 8.210 nan 0.000 0.530 134 S N 5.272 121.073 115.700 0.168 0.000 2.699 134 S HA 0.673 5.164 4.470 0.034 0.000 0.251 134 S C 0.058 174.808 174.600 0.251 0.000 1.179 134 S CA -0.225 58.150 58.200 0.292 0.000 1.200 134 S CB -0.230 63.139 63.200 0.281 0.000 0.848 134 S HN 0.779 nan 8.310 nan 0.000 0.472 135 A N 0.858 123.787 122.820 0.181 0.000 2.540 135 A HA 0.762 5.102 4.320 0.034 0.000 0.291 135 A C -3.354 174.280 177.584 0.083 0.000 1.083 135 A CA -1.567 50.512 52.037 0.069 0.000 0.650 135 A CB 0.041 19.059 19.000 0.030 0.000 1.292 135 A HN 0.281 nan 8.150 nan 0.000 0.435 136 P HA 0.408 nan 4.420 nan 0.000 0.266 136 P C -0.428 176.901 177.300 0.049 0.000 1.195 136 P CA 0.475 63.601 63.100 0.044 0.000 0.768 136 P CB 0.813 32.526 31.700 0.022 0.000 0.838 137 A N 2.510 125.361 122.820 0.052 0.000 2.325 137 A HA 0.677 5.018 4.320 0.034 0.000 0.333 137 A C 0.063 177.675 177.584 0.048 0.000 1.155 137 A CA -0.318 51.755 52.037 0.060 0.000 0.814 137 A CB 0.740 19.784 19.000 0.072 0.000 1.206 137 A HN 0.540 nan 8.150 nan 0.000 0.482 138 S N -0.053 115.678 115.700 0.052 0.000 2.718 138 S HA 0.719 5.209 4.470 0.034 0.000 0.300 138 S C 0.767 175.398 174.600 0.052 0.000 1.117 138 S CA -0.023 58.203 58.200 0.044 0.000 1.002 138 S CB 1.279 64.502 63.200 0.038 0.000 1.092 138 S HN 2.570 nan 8.310 nan 0.000 0.542 139 G N -0.466 108.361 108.800 0.045 0.000 2.137 139 G HA2 0.246 4.226 3.960 0.034 0.000 0.237 139 G HA3 0.246 4.226 3.960 0.034 0.000 0.237 139 G C 1.038 175.969 174.900 0.051 0.000 1.002 139 G CA 0.361 45.490 45.100 0.049 0.000 0.702 139 G HN 2.393 nan 8.290 nan 0.000 0.515 140 G N -1.701 107.126 108.800 0.045 0.000 2.131 140 G HA2 0.250 4.230 3.960 0.034 0.000 0.223 140 G HA3 0.250 4.230 3.960 0.034 0.000 0.223 140 G C 0.729 175.656 174.900 0.046 0.000 0.990 140 G CA 0.998 46.124 45.100 0.043 0.000 0.671 140 G HN 2.289 nan 8.290 nan 0.000 0.521 141 A N 0.058 122.907 122.820 0.048 0.000 2.492 141 A HA 0.582 4.922 4.320 0.034 0.000 0.254 141 A C 0.778 178.361 177.584 -0.002 0.000 1.091 141 A CA 0.866 52.929 52.037 0.044 0.000 0.768 141 A CB 0.320 19.357 19.000 0.061 0.000 1.028 141 A HN 0.981 nan 8.150 nan 0.000 0.498 142 K N 2.420 122.783 120.400 -0.061 0.000 2.472 142 K HA 0.124 4.464 4.320 0.034 0.000 0.280 142 K C -0.168 176.371 176.600 -0.102 0.000 1.028 142 K CA 0.880 57.056 56.287 -0.185 0.000 1.045 142 K CB -0.076 32.050 32.500 -0.624 0.000 0.902 142 K HN 0.606 nan 8.250 nan 0.000 0.478 143 T N 5.814 120.327 114.554 -0.069 0.000 2.799 143 T HA 0.477 4.847 4.350 0.034 0.000 0.286 143 T C -0.437 174.242 174.700 -0.036 0.000 0.973 143 T CA -0.580 61.502 62.100 -0.029 0.000 1.035 143 T CB 0.339 69.203 68.868 -0.006 0.000 0.932 143 T HN 0.421 nan 8.240 nan 0.000 0.469 144 L N 3.071 124.280 121.223 -0.024 0.000 2.410 144 L HA 0.681 5.042 4.340 0.034 0.000 0.270 144 L C -0.872 175.977 176.870 -0.036 0.000 0.983 144 L CA -1.063 53.765 54.840 -0.020 0.000 0.822 144 L CB 2.185 44.242 42.059 -0.004 0.000 1.285 144 L HN 0.339 nan 8.230 nan 0.000 0.409 145 V N 3.665 123.555 119.914 -0.039 0.000 2.444 145 V HA 0.399 4.539 4.120 0.034 0.000 0.294 145 V C 0.221 176.269 176.094 -0.077 0.000 1.022 145 V CA -0.670 61.592 62.300 -0.064 0.000 0.850 145 V CB 1.850 33.642 31.823 -0.052 0.000 0.992 145 V HN 0.648 nan 8.190 nan 0.000 0.426 146 M N 3.454 122.960 119.600 -0.157 0.000 2.269 146 M HA 0.249 4.750 4.480 0.034 0.000 0.350 146 M C 1.398 177.625 176.300 -0.121 0.000 1.429 146 M CA 1.247 56.384 55.300 -0.272 0.000 1.063 146 M CB -0.474 31.897 32.600 -0.382 0.000 1.841 146 M HN 1.103 nan 8.290 nan 0.000 0.455 147 G N 2.651 111.490 108.800 0.065 0.000 2.175 147 G HA2 -0.182 3.798 3.960 0.034 0.000 0.244 147 G HA3 -0.182 3.798 3.960 0.034 0.000 0.244 147 G C 0.453 175.261 174.900 -0.154 0.000 0.982 147 G CA 0.260 45.372 45.100 0.020 0.000 0.641 147 G HN 0.549 nan 8.290 nan 0.000 0.527 148 V N 0.391 120.182 119.914 -0.206 0.000 3.134 148 V HA 0.244 4.384 4.120 0.034 0.000 0.222 148 V C 1.539 177.452 176.094 -0.303 0.000 1.247 148 V CA 1.595 63.598 62.300 -0.494 0.000 1.281 148 V CB 0.426 32.084 31.823 -0.277 0.000 1.169 148 V HN 0.627 nan 8.190 nan 0.000 0.512 149 N N 0.167 118.780 118.700 -0.145 0.000 2.167 149 N HA 0.011 4.772 4.740 0.034 0.000 0.234 149 N C 1.129 176.580 175.510 -0.099 0.000 1.312 149 N CA 0.574 53.569 53.050 -0.091 0.000 0.861 149 N CB -0.584 37.884 38.487 -0.031 0.000 1.217 149 N HN 0.722 nan 8.380 nan 0.000 0.504 150 H N -0.726 118.225 119.070 -0.198 0.000 2.489 150 H HA 0.067 4.644 4.556 0.035 0.000 0.293 150 H C 0.861 176.067 175.328 -0.203 0.000 1.066 150 H CA 1.519 57.406 56.048 -0.270 0.000 1.305 150 H CB -0.623 28.835 29.762 -0.507 0.000 1.386 150 H HN 0.368 nan 8.280 nan 0.000 0.551 151 H N 0.350 119.093 119.070 -0.546 0.000 2.545 151 H HA 0.002 4.578 4.556 0.034 0.000 0.282 151 H C 1.323 176.702 175.328 0.085 0.000 1.020 151 H CA 0.840 56.800 56.048 -0.147 0.000 1.243 151 H CB 0.201 29.822 29.762 -0.237 0.000 1.377 151 H HN 0.619 nan 8.280 nan 0.000 0.581 152 E N 0.250 120.546 120.200 0.161 0.000 2.478 152 E HA -0.125 4.245 4.350 0.034 0.000 0.198 152 E C -0.260 176.521 176.600 0.303 0.000 1.046 152 E CA -0.123 56.384 56.400 0.179 0.000 0.870 152 E CB 0.093 29.858 29.700 0.109 0.000 0.818 152 E HN 0.446 nan 8.360 nan 0.000 0.527 153 Y N 2.311 122.764 120.300 0.255 0.000 2.632 153 Y HA -0.002 4.569 4.550 0.035 0.000 0.329 153 Y C -0.198 175.854 175.900 0.254 0.000 1.174 153 Y CA -0.301 58.010 58.100 0.351 0.000 1.469 153 Y CB 0.220 38.871 38.460 0.318 0.000 1.242 153 Y HN -0.204 nan 8.280 nan 0.000 0.540 154 N N 8.759 127.177 118.700 -0.470 0.000 2.564 154 N HA 0.313 5.073 4.740 0.034 0.000 0.248 154 N C -2.300 172.608 175.510 -1.003 0.000 0.986 154 N CA -2.507 50.096 53.050 -0.745 0.000 0.921 154 N CB 1.755 39.805 38.487 -0.728 0.000 1.136 154 N HN 0.335 nan 8.380 nan 0.000 0.509 155 P HA -0.191 nan 4.420 nan 0.000 0.216 155 P C 1.144 178.295 177.300 -0.248 0.000 1.157 155 P CA 1.760 64.586 63.100 -0.458 0.000 0.880 155 P CB 0.199 31.790 31.700 -0.182 0.000 0.791 156 S N -2.134 113.432 115.700 -0.224 0.000 2.474 156 S HA -0.091 4.400 4.470 0.034 0.000 0.235 156 S C 1.798 176.303 174.600 -0.159 0.000 0.997 156 S CA 1.128 59.277 58.200 -0.085 0.000 0.949 156 S CB -0.510 62.640 63.200 -0.083 0.000 0.766 156 S HN 0.059 nan 8.310 nan 0.000 0.517 157 E N 0.890 120.799 120.200 -0.486 0.000 2.354 157 E HA 0.225 4.595 4.350 0.034 0.000 0.203 157 E C -0.390 175.808 176.600 -0.671 0.000 0.841 157 E CA 0.334 56.412 56.400 -0.537 0.000 1.046 157 E CB 0.322 29.648 29.700 -0.623 0.000 1.040 157 E HN 0.768 nan 8.360 nan 0.000 0.504 158 H N 0.251 118.991 119.070 -0.550 0.000 2.685 158 H HA 0.304 4.880 4.556 0.034 0.000 0.286 158 H C 0.197 175.360 175.328 -0.275 0.000 1.102 158 H CA -0.316 55.554 56.048 -0.297 0.000 1.254 158 H CB 0.743 30.509 29.762 0.007 0.000 1.397 158 H HN 0.171 nan 8.280 nan 0.000 0.473 159 H N 1.642 120.843 119.070 0.219 0.000 2.615 159 H HA 0.151 4.727 4.556 0.034 0.000 0.275 159 H C 0.131 175.537 175.328 0.130 0.000 0.981 159 H CA 0.279 56.416 56.048 0.148 0.000 1.252 159 H CB 1.009 30.813 29.762 0.070 0.000 1.447 159 H HN 0.260 nan 8.280 nan 0.000 0.498 160 V N 3.752 123.798 119.914 0.220 0.000 2.378 160 V HA 0.314 4.455 4.120 0.034 0.000 0.288 160 V C 0.154 176.327 176.094 0.132 0.000 1.016 160 V CA -0.737 61.660 62.300 0.162 0.000 0.840 160 V CB 1.734 33.653 31.823 0.160 0.000 0.994 160 V HN 0.131 nan 8.190 nan 0.000 0.431 161 V N 2.015 121.992 119.914 0.106 0.000 3.074 161 V HA 0.880 5.020 4.120 0.034 0.000 0.314 161 V C -0.214 175.912 176.094 0.053 0.000 1.117 161 V CA -0.692 61.647 62.300 0.065 0.000 1.014 161 V CB 2.198 34.054 31.823 0.055 0.000 1.057 161 V HN 0.714 nan 8.190 nan 0.000 0.438 162 S N 0.887 116.608 115.700 0.036 0.000 2.472 162 S HA 0.421 4.911 4.470 0.034 0.000 0.303 162 S C 0.350 174.970 174.600 0.034 0.000 1.099 162 S CA -0.398 57.833 58.200 0.052 0.000 1.077 162 S CB 1.103 64.336 63.200 0.056 0.000 1.031 162 S HN 0.993 nan 8.310 nan 0.000 0.487 163 N N 3.391 122.124 118.700 0.056 0.000 2.370 163 N HA 0.370 5.131 4.740 0.034 0.000 0.198 163 N C 0.449 176.039 175.510 0.132 0.000 1.156 163 N CA 0.845 53.904 53.050 0.014 0.000 0.839 163 N CB -0.260 38.150 38.487 -0.129 0.000 0.989 163 N HN 1.022 nan 8.380 nan 0.000 0.468 164 A N -1.056 121.857 122.820 0.155 0.000 6.197 164 A HA -0.112 4.228 4.320 0.034 0.000 0.231 164 A C 0.328 178.037 177.584 0.209 0.000 2.326 164 A CA 0.335 52.460 52.037 0.147 0.000 0.698 164 A CB -2.109 16.951 19.000 0.101 0.000 0.901 164 A HN 0.794 nan 8.150 nan 0.000 0.349 168 T N 3.115 117.625 114.554 -0.073 0.000 2.788 168 T HA -0.092 4.279 4.350 0.034 0.000 0.268 168 T C 1.805 176.460 174.700 -0.075 0.000 1.044 168 T CA 1.262 63.327 62.100 -0.059 0.000 1.139 168 T CB -0.362 68.500 68.868 -0.009 0.000 0.867 168 T HN 0.323 nan 8.240 nan 0.000 0.454 169 N N 0.420 119.095 118.700 -0.042 0.000 2.289 169 N HA -0.104 4.656 4.740 0.034 0.000 0.184 169 N C 2.115 177.544 175.510 -0.136 0.000 1.016 169 N CA 0.867 53.893 53.050 -0.041 0.000 0.872 169 N CB -0.340 38.196 38.487 0.081 0.000 0.973 169 N HN 0.395 nan 8.380 nan 0.000 0.433 170 C N 0.657 119.760 119.300 -0.329 0.000 2.500 170 C HA 0.104 4.584 4.460 0.034 0.000 0.279 170 C C 2.673 177.520 174.990 -0.237 0.000 1.288 170 C CA 0.023 58.794 59.018 -0.412 0.000 1.710 170 C CB -1.136 25.994 27.740 -1.016 0.000 2.052 170 C HN 0.374 nan 8.230 nan 0.000 0.488 171 L N 0.978 122.071 121.223 -0.217 0.000 2.007 171 L HA 0.035 4.395 4.340 0.034 0.000 0.205 171 L C 2.918 179.725 176.870 -0.104 0.000 1.073 171 L CA 1.837 56.590 54.840 -0.144 0.000 0.744 171 L CB -0.948 41.041 42.059 -0.116 0.000 0.898 171 L HN 0.407 nan 8.230 nan 0.000 0.435 172 A N 0.664 123.436 122.820 -0.079 0.000 1.927 172 A HA -0.198 4.143 4.320 0.034 0.000 0.220 172 A C -0.291 177.289 177.584 -0.007 0.000 1.185 172 A CA 2.141 54.154 52.037 -0.040 0.000 0.639 172 A CB -1.937 17.042 19.000 -0.036 0.000 0.820 172 A HN 0.394 nan 8.150 nan 0.000 0.451 173 P HA -0.112 nan 4.420 nan 0.000 0.217 173 P C 1.440 178.746 177.300 0.011 0.000 1.150 173 P CA 0.848 63.954 63.100 0.011 0.000 0.832 173 P CB -0.111 31.576 31.700 -0.023 0.000 0.787 174 I N -1.178 119.352 120.570 -0.066 0.000 2.142 174 I HA -0.183 4.008 4.170 0.034 0.000 0.240 174 I C 2.145 178.159 176.117 -0.171 0.000 1.078 174 I CA 1.544 62.756 61.300 -0.148 0.000 1.343 174 I CB -0.994 36.896 38.000 -0.185 0.000 1.046 174 I HN -0.153 nan 8.210 nan 0.000 0.405 175 V N 0.626 120.455 119.914 -0.142 0.000 2.427 175 V HA -0.298 3.842 4.120 0.034 0.000 0.248 175 V C 2.541 178.607 176.094 -0.046 0.000 1.051 175 V CA 1.903 64.112 62.300 -0.151 0.000 1.048 175 V CB -1.069 30.686 31.823 -0.112 0.000 0.666 175 V HN 0.508 nan 8.190 nan 0.000 0.456 176 H N -0.035 119.000 119.070 -0.058 0.000 2.319 176 H HA -0.141 4.435 4.556 0.034 0.000 0.299 176 H C 2.288 177.649 175.328 0.055 0.000 1.092 176 H CA 2.194 58.245 56.048 0.006 0.000 1.302 176 H CB 0.152 29.934 29.762 0.032 0.000 1.373 176 H HN 0.281 nan 8.280 nan 0.000 0.497 177 V N 1.446 121.368 119.914 0.014 0.000 2.343 177 V HA -0.260 3.880 4.120 0.034 0.000 0.247 177 V C 2.975 179.087 176.094 0.031 0.000 1.051 177 V CA 1.516 63.838 62.300 0.036 0.000 1.036 177 V CB -0.553 31.267 31.823 -0.004 0.000 0.654 177 V HN 0.340 nan 8.190 nan 0.000 0.451 178 L N -0.687 120.505 121.223 -0.052 0.000 2.093 178 L HA -0.126 4.235 4.340 0.034 0.000 0.208 178 L C 2.352 179.291 176.870 0.114 0.000 1.085 178 L CA 0.998 55.852 54.840 0.024 0.000 0.755 178 L CB -0.552 41.365 42.059 -0.237 0.000 0.904 178 L HN 0.211 nan 8.230 nan 0.000 0.435 179 V N -0.192 119.714 119.914 -0.014 0.000 2.302 179 V HA -0.227 3.914 4.120 0.034 0.000 0.243 179 V C 2.472 178.520 176.094 -0.076 0.000 1.036 179 V CA 1.668 63.952 62.300 -0.028 0.000 1.020 179 V CB -0.458 31.340 31.823 -0.041 0.000 0.657 179 V HN 0.384 nan 8.190 nan 0.000 0.453 180 K N 0.297 120.581 120.400 -0.193 0.000 2.089 180 K HA -0.241 4.099 4.320 0.034 0.000 0.210 180 K C 1.937 178.458 176.600 -0.132 0.000 1.048 180 K CA 1.916 58.063 56.287 -0.233 0.000 0.926 180 K CB -0.103 32.139 32.500 -0.429 0.000 0.714 180 K HN 0.395 nan 8.250 nan 0.000 0.448 181 E N -1.012 119.167 120.200 -0.034 0.000 2.481 181 E HA 0.012 4.382 4.350 0.034 0.000 0.195 181 E C 1.006 177.480 176.600 -0.210 0.000 1.047 181 E CA 0.862 57.230 56.400 -0.053 0.000 0.867 181 E CB 0.578 30.372 29.700 0.156 0.000 0.858 181 E HN 0.630 nan 8.360 nan 0.000 0.513 182 G N 0.962 109.688 108.800 -0.123 0.000 2.141 182 G HA2 -0.302 3.679 3.960 0.034 0.000 0.242 182 G HA3 -0.302 3.679 3.960 0.034 0.000 0.242 182 G C 0.680 175.485 174.900 -0.158 0.000 0.982 182 G CA 0.327 45.342 45.100 -0.142 0.000 0.662 182 G HN 0.264 nan 8.290 nan 0.000 0.527 183 F N 1.097 121.050 119.950 0.005 0.000 2.146 183 F HA 0.330 4.878 4.527 0.034 0.000 0.298 183 F C 2.181 178.043 175.800 0.102 0.000 1.096 183 F CA 2.168 60.202 58.000 0.056 0.000 1.275 183 F CB -0.384 38.653 39.000 0.061 0.000 1.008 183 F HN 1.069 nan 8.300 nan 0.000 0.480 184 G N -0.019 108.931 108.800 0.250 0.000 2.787 184 G HA2 -0.061 3.919 3.960 0.034 0.000 0.685 184 G HA3 -0.061 3.919 3.960 0.034 0.000 0.685 184 G C -1.276 173.767 174.900 0.239 0.000 1.437 184 G CA -0.641 44.564 45.100 0.174 0.000 0.872 184 G HN 0.215 nan 8.290 nan 0.000 0.566 185 V N 1.912 121.930 119.914 0.172 0.000 2.447 185 V HA 0.408 4.549 4.120 0.034 0.000 0.292 185 V C 1.124 177.323 176.094 0.175 0.000 1.021 185 V CA 0.258 62.692 62.300 0.224 0.000 0.850 185 V CB 1.218 33.094 31.823 0.088 0.000 1.005 185 V HN 1.006 nan 8.190 nan 0.000 0.426 186 Q N 2.741 122.662 119.800 0.200 0.000 2.008 186 Q HA 0.061 4.421 4.340 0.034 0.000 0.196 186 Q C 0.203 176.277 176.000 0.123 0.000 0.973 186 Q CA 1.222 57.107 55.803 0.135 0.000 0.826 186 Q CB 0.493 29.305 28.738 0.124 0.000 0.894 186 Q HN 0.779 nan 8.270 nan 0.000 0.439 187 T N -0.814 113.830 114.554 0.151 0.000 2.909 187 T HA 0.681 5.051 4.350 0.034 0.000 0.299 187 T C -0.870 173.933 174.700 0.172 0.000 1.073 187 T CA -0.434 61.745 62.100 0.131 0.000 0.999 187 T CB 1.862 70.799 68.868 0.114 0.000 1.098 187 T HN 0.322 nan 8.240 nan 0.000 0.477 188 G N 1.272 110.151 108.800 0.132 0.000 2.731 188 G HA2 0.665 4.645 3.960 0.034 0.000 0.298 188 G HA3 0.665 4.645 3.960 0.034 0.000 0.298 188 G C -1.789 173.161 174.900 0.082 0.000 1.424 188 G CA -0.622 44.559 45.100 0.134 0.000 1.029 188 G HN 0.687 nan 8.290 nan 0.000 0.518 189 L N 1.990 123.258 121.223 0.075 0.000 2.385 189 L HA 0.683 5.044 4.340 0.034 0.000 0.273 189 L C 0.128 177.025 176.870 0.045 0.000 0.990 189 L CA -0.906 53.967 54.840 0.055 0.000 0.821 189 L CB 2.261 44.358 42.059 0.064 0.000 1.279 189 L HN 0.780 nan 8.230 nan 0.000 0.412 190 M N 0.828 120.448 119.600 0.034 0.000 2.664 190 M HA 0.755 5.256 4.480 0.034 0.000 0.314 190 M C -0.806 175.525 176.300 0.053 0.000 1.200 190 M CA -0.147 55.171 55.300 0.031 0.000 0.916 190 M CB 2.203 34.807 32.600 0.008 0.000 1.717 190 M HN 0.274 nan 8.290 nan 0.000 0.470 191 T N 0.876 115.474 114.554 0.073 0.000 2.841 191 T HA 0.501 4.871 4.350 0.034 0.000 0.283 191 T C -0.970 173.801 174.700 0.118 0.000 1.000 191 T CA -0.541 61.635 62.100 0.128 0.000 0.977 191 T CB 1.735 70.738 68.868 0.226 0.000 0.979 191 T HN 0.797 nan 8.240 nan 0.000 0.446 192 T N 4.075 118.719 114.554 0.151 0.000 2.771 192 T HA 0.532 4.902 4.350 0.034 0.000 0.281 192 T C -0.145 174.688 174.700 0.221 0.000 0.982 192 T CA -0.884 61.326 62.100 0.184 0.000 0.978 192 T CB 0.006 69.042 68.868 0.280 0.000 0.930 192 T HN 0.363 nan 8.240 nan 0.000 0.447 193 I N 6.272 126.916 120.570 0.124 0.000 2.301 193 I HA 0.302 4.492 4.170 0.034 0.000 0.292 193 I C 0.359 176.516 176.117 0.067 0.000 1.046 193 I CA -0.447 60.918 61.300 0.109 0.000 1.282 193 I CB 0.120 38.108 38.000 -0.020 0.000 1.409 193 I HN 0.632 nan 8.210 nan 0.000 0.484 194 H N 4.651 123.737 119.070 0.027 0.000 2.589 194 H HA 0.368 4.945 4.556 0.034 0.000 0.351 194 H C -0.533 174.775 175.328 -0.033 0.000 1.074 194 H CA -0.285 55.751 56.048 -0.021 0.000 1.203 194 H CB 2.085 31.867 29.762 0.033 0.000 1.558 194 H HN 0.532 nan 8.280 nan 0.000 0.522 195 S N 3.595 119.226 115.700 -0.114 0.000 2.568 195 S HA 0.016 4.507 4.470 0.034 0.000 0.282 195 S C -0.266 174.374 174.600 0.067 0.000 1.338 195 S CA -0.288 57.827 58.200 -0.142 0.000 1.045 195 S CB -0.076 62.952 63.200 -0.286 0.000 0.873 195 S HN 0.451 nan 8.310 nan 0.000 0.516 196 Y N 0.696 121.069 120.300 0.122 0.000 2.385 196 Y HA 0.529 5.099 4.550 0.033 0.000 0.346 196 Y C 0.854 176.816 175.900 0.103 0.000 1.270 196 Y CA -0.728 57.438 58.100 0.109 0.000 1.472 196 Y CB -0.370 38.130 38.460 0.066 0.000 1.354 196 Y HN 0.629 nan 8.280 nan 0.000 0.611 197 T N -2.744 112.001 114.554 0.319 0.000 2.742 197 T HA 0.670 5.040 4.350 0.034 0.000 0.282 197 T C 0.841 175.643 174.700 0.170 0.000 1.025 197 T CA -0.605 61.619 62.100 0.206 0.000 1.020 197 T CB 1.139 70.097 68.868 0.150 0.000 1.317 197 T HN 0.928 nan 8.240 nan 0.000 0.538 198 A N 0.446 123.332 122.820 0.110 0.000 2.070 198 A HA 0.060 4.401 4.320 0.034 0.000 0.220 198 A C 2.287 179.901 177.584 0.050 0.000 1.159 198 A CA 2.080 54.162 52.037 0.075 0.000 0.656 198 A CB -1.622 17.409 19.000 0.052 0.000 0.800 198 A HN 1.140 nan 8.150 nan 0.000 0.453 199 T N -2.565 112.016 114.554 0.045 0.000 3.085 199 T HA 0.073 4.443 4.350 0.034 0.000 0.263 199 T C 0.916 175.631 174.700 0.025 0.000 1.127 199 T CA 0.367 62.482 62.100 0.025 0.000 1.103 199 T CB -0.161 68.715 68.868 0.013 0.000 0.921 199 T HN 0.563 nan 8.240 nan 0.000 0.510 200 Q N 0.619 120.443 119.800 0.039 0.000 2.249 200 Q HA 0.536 4.897 4.340 0.034 0.000 0.226 200 Q C -0.839 175.154 176.000 -0.013 0.000 0.983 200 Q CA -0.605 55.212 55.803 0.022 0.000 0.930 200 Q CB 0.811 29.580 28.738 0.050 0.000 1.193 200 Q HN 0.120 nan 8.270 nan 0.000 0.508 201 K N -0.315 120.063 120.400 -0.037 0.000 2.207 201 K HA 0.180 4.520 4.320 0.034 0.000 0.255 201 K C 0.661 177.204 176.600 -0.094 0.000 0.941 201 K CA -0.186 56.071 56.287 -0.051 0.000 0.825 201 K CB 1.499 33.979 32.500 -0.033 0.000 1.119 201 K HN 0.681 nan 8.250 nan 0.000 0.430 202 T N -1.855 112.643 114.554 -0.092 0.000 2.812 202 T HA -0.025 4.345 4.350 0.034 0.000 0.264 202 T C 0.942 175.590 174.700 -0.085 0.000 1.042 202 T CA 0.868 62.899 62.100 -0.114 0.000 1.140 202 T CB -0.337 68.482 68.868 -0.081 0.000 0.870 202 T HN 0.311 nan 8.240 nan 0.000 0.445 203 V N -1.151 118.729 119.914 -0.058 0.000 2.960 203 V HA 0.565 4.706 4.120 0.034 0.000 0.315 203 V C -1.235 174.836 176.094 -0.038 0.000 1.087 203 V CA -1.615 60.659 62.300 -0.044 0.000 0.982 203 V CB 1.570 33.372 31.823 -0.035 0.000 1.039 203 V HN 0.003 nan 8.190 nan 0.000 0.437 204 D N 2.302 122.683 120.400 -0.032 0.000 2.570 204 D HA 0.439 5.099 4.640 0.034 0.000 0.243 204 D C 0.442 176.719 176.300 -0.039 0.000 1.171 204 D CA 1.543 55.524 54.000 -0.032 0.000 0.879 204 D CB 0.787 41.569 40.800 -0.031 0.000 1.143 204 D HN 1.094 nan 8.370 nan 0.000 0.511 205 G N 0.452 109.228 108.800 -0.040 0.000 3.105 205 G HA2 0.528 4.509 3.960 0.034 0.000 0.277 205 G HA3 0.528 4.509 3.960 0.034 0.000 0.277 205 G C -0.841 174.026 174.900 -0.056 0.000 1.375 205 G CA -0.608 44.466 45.100 -0.044 0.000 0.962 205 G HN 0.306 nan 8.290 nan 0.000 0.541 206 V N 0.575 120.456 119.914 -0.054 0.000 2.498 206 V HA 0.561 4.701 4.120 0.034 0.000 0.279 206 V C 0.528 176.600 176.094 -0.036 0.000 1.048 206 V CA 0.099 62.359 62.300 -0.068 0.000 0.967 206 V CB 1.191 32.978 31.823 -0.060 0.000 0.988 206 V HN 0.763 nan 8.190 nan 0.000 0.473 207 S N 3.186 118.866 115.700 -0.033 0.000 2.680 207 S HA 0.154 4.645 4.470 0.034 0.000 0.153 207 S C 0.738 175.401 174.600 0.105 0.000 1.224 207 S CA -0.268 57.952 58.200 0.033 0.000 1.197 207 S CB 0.506 63.736 63.200 0.050 0.000 1.634 207 S HN 0.425 nan 8.310 nan 0.000 0.422 208 V N 2.759 122.718 119.914 0.074 0.000 2.313 208 V HA -0.247 3.893 4.120 0.034 0.000 0.253 208 V C 2.328 178.629 176.094 0.345 0.000 1.070 208 V CA 2.080 64.491 62.300 0.184 0.000 1.057 208 V CB -0.572 31.316 31.823 0.108 0.000 0.653 208 V HN 0.650 nan 8.190 nan 0.000 0.450 209 K N -0.489 120.028 120.400 0.195 0.000 2.426 209 K HA 0.052 4.393 4.320 0.034 0.000 0.193 209 K C 0.297 176.962 176.600 0.108 0.000 1.028 209 K CA 0.574 56.938 56.287 0.128 0.000 1.047 209 K CB 0.204 32.742 32.500 0.064 0.000 0.821 209 K HN 0.446 nan 8.250 nan 0.000 0.513 210 D N -0.948 119.566 120.400 0.190 0.000 2.584 210 D HA 0.037 4.697 4.640 0.034 0.000 0.238 210 D C 0.065 176.522 176.300 0.261 0.000 1.302 210 D CA -0.464 53.620 54.000 0.139 0.000 0.884 210 D CB -0.051 40.786 40.800 0.062 0.000 1.456 210 D HN -0.144 nan 8.370 nan 0.000 0.528 211 W N 2.134 123.423 121.300 -0.018 0.000 2.321 211 W HA -0.074 4.606 4.660 0.034 0.000 0.306 211 W C 2.039 178.550 176.519 -0.013 0.000 1.217 211 W CA 0.735 58.071 57.345 -0.014 0.000 1.257 211 W CB -0.555 28.898 29.460 -0.011 0.000 1.145 211 W HN 0.385 nan 8.180 nan 0.000 0.509 212 R N -0.830 119.801 120.500 0.219 0.000 2.092 212 R HA -0.032 4.328 4.340 0.034 0.000 0.231 212 R C 2.425 178.772 176.300 0.078 0.000 1.119 212 R CA 1.362 57.533 56.100 0.118 0.000 0.970 212 R CB -1.186 29.155 30.300 0.068 0.000 0.864 212 R HN 0.243 nan 8.270 nan 0.000 0.440 213 G N 0.200 109.043 108.800 0.071 0.000 2.598 213 G HA2 -0.139 3.842 3.960 0.034 0.000 0.215 213 G HA3 -0.139 3.842 3.960 0.034 0.000 0.215 213 G C 1.348 176.272 174.900 0.040 0.000 1.131 213 G CA 0.609 45.736 45.100 0.045 0.000 0.785 213 G HN 0.432 nan 8.290 nan 0.000 0.539 214 G N 0.355 109.186 108.800 0.050 0.000 2.448 214 G HA2 -0.018 3.962 3.960 0.034 0.000 0.218 214 G HA3 -0.018 3.962 3.960 0.034 0.000 0.218 214 G C 1.060 175.962 174.900 0.003 0.000 1.135 214 G CA -0.325 44.785 45.100 0.017 0.000 0.784 214 G HN 0.220 nan 8.290 nan 0.000 0.543 215 R N 0.602 121.114 120.500 0.019 0.000 2.738 215 R HA 0.374 4.735 4.340 0.034 0.000 0.268 215 R C 0.423 176.720 176.300 -0.006 0.000 1.062 215 R CA -0.152 55.953 56.100 0.010 0.000 1.158 215 R CB 0.030 30.348 30.300 0.029 0.000 1.046 215 R HN 0.097 nan 8.270 nan 0.000 0.493 216 A N 1.650 124.460 122.820 -0.017 0.000 2.553 216 A HA 0.199 4.539 4.320 0.034 0.000 0.258 216 A C 1.386 178.939 177.584 -0.051 0.000 1.069 216 A CA 0.697 52.708 52.037 -0.043 0.000 0.767 216 A CB -0.099 18.878 19.000 -0.037 0.000 0.997 216 A HN 0.838 nan 8.150 nan 0.000 0.512 217 A N 3.242 125.995 122.820 -0.112 0.000 1.898 217 A HA 0.189 4.529 4.320 0.034 0.000 0.216 217 A C 2.059 179.568 177.584 -0.125 0.000 1.181 217 A CA 1.820 53.779 52.037 -0.129 0.000 0.620 217 A CB -0.431 18.404 19.000 -0.276 0.000 0.819 217 A HN 1.730 nan 8.150 nan 0.000 0.442 218 A N -0.509 122.162 122.820 -0.249 0.000 2.307 218 A HA 0.407 4.748 4.320 0.034 0.000 0.218 218 A C 1.200 178.797 177.584 0.020 0.000 1.228 218 A CA 0.895 52.869 52.037 -0.104 0.000 0.857 218 A CB -0.382 18.491 19.000 -0.211 0.000 0.897 218 A HN 1.054 nan 8.150 nan 0.000 0.495 219 V N -3.934 115.986 119.914 0.010 0.000 3.252 219 V HA 0.385 4.525 4.120 0.034 0.000 0.320 219 V C -0.464 175.655 176.094 0.042 0.000 1.459 219 V CA -0.682 61.634 62.300 0.027 0.000 1.095 219 V CB -0.695 31.133 31.823 0.008 0.000 0.997 219 V HN 0.310 nan 8.190 nan 0.000 0.469 220 N N 0.638 119.374 118.700 0.060 0.000 2.284 220 N HA 0.621 5.382 4.740 0.034 0.000 0.289 220 N C -1.203 174.371 175.510 0.105 0.000 1.179 220 N CA -0.461 52.633 53.050 0.072 0.000 0.774 220 N CB 2.944 41.468 38.487 0.063 0.000 1.548 220 N HN 0.152 nan 8.380 nan 0.000 0.473 221 I N 1.931 122.568 120.570 0.112 0.000 2.352 221 I HA 0.333 4.523 4.170 0.034 0.000 0.290 221 I C 0.041 176.268 176.117 0.183 0.000 1.036 221 I CA -0.120 61.276 61.300 0.161 0.000 1.336 221 I CB 0.519 38.603 38.000 0.141 0.000 1.407 221 I HN 0.252 nan 8.210 nan 0.000 0.497 222 I N 8.687 129.370 120.570 0.188 0.000 2.437 222 I HA 0.314 4.504 4.170 0.034 0.000 0.279 222 I C -2.364 173.789 176.117 0.061 0.000 1.028 222 I CA -2.026 59.344 61.300 0.117 0.000 1.142 222 I CB 1.428 39.478 38.000 0.085 0.000 1.266 222 I HN 0.238 nan 8.210 nan 0.000 0.461 223 P HA 0.114 nan 4.420 nan 0.000 0.269 223 P C -0.514 176.660 177.300 -0.210 0.000 1.215 223 P CA -0.072 62.852 63.100 -0.295 0.000 0.780 223 P CB 0.895 32.424 31.700 -0.285 0.000 0.898 224 S N -0.133 115.396 115.700 -0.286 0.000 2.537 224 S HA 0.498 4.988 4.470 0.034 0.000 0.271 224 S C -0.747 173.737 174.600 -0.195 0.000 1.148 224 S CA -0.586 57.502 58.200 -0.187 0.000 0.868 224 S CB 0.514 63.625 63.200 -0.148 0.000 1.115 224 S HN 0.531 nan 8.310 nan 0.000 0.461 225 T N 1.168 115.639 114.554 -0.140 0.000 2.856 225 T HA 0.563 4.933 4.350 0.034 0.000 0.306 225 T C 0.232 174.872 174.700 -0.100 0.000 1.062 225 T CA -0.277 61.756 62.100 -0.112 0.000 1.083 225 T CB 1.154 69.970 68.868 -0.087 0.000 0.984 225 T HN 0.682 nan 8.240 nan 0.000 0.542 226 T N -0.592 113.916 114.554 -0.076 0.000 2.923 226 T HA 0.589 4.959 4.350 0.034 0.000 0.311 226 T C 1.036 175.713 174.700 -0.038 0.000 1.183 226 T CA -0.127 61.938 62.100 -0.058 0.000 1.020 226 T CB 1.271 70.109 68.868 -0.050 0.000 1.165 226 T HN 0.870 nan 8.240 nan 0.000 0.482 227 G N 1.134 109.917 108.800 -0.029 0.000 2.985 227 G HA2 0.358 4.339 3.960 0.034 0.000 0.209 227 G HA3 0.358 4.339 3.960 0.034 0.000 0.209 227 G C 1.544 176.437 174.900 -0.012 0.000 1.165 227 G CA 0.731 45.820 45.100 -0.018 0.000 0.776 227 G HN 0.954 nan 8.290 nan 0.000 0.541 228 A N 1.423 124.236 122.820 -0.012 0.000 1.873 228 A HA 0.118 4.458 4.320 0.034 0.000 0.218 228 A C 2.759 180.334 177.584 -0.015 0.000 1.193 228 A CA 2.435 54.466 52.037 -0.010 0.000 0.629 228 A CB -0.750 18.249 19.000 -0.002 0.000 0.826 228 A HN 0.696 nan 8.150 nan 0.000 0.447 229 A N -0.626 122.186 122.820 -0.013 0.000 1.897 229 A HA -0.073 4.268 4.320 0.034 0.000 0.215 229 A C 2.117 179.696 177.584 -0.008 0.000 1.181 229 A CA 1.836 53.864 52.037 -0.014 0.000 0.620 229 A CB -0.465 18.530 19.000 -0.008 0.000 0.821 229 A HN 0.565 nan 8.150 nan 0.000 0.443 230 K N 0.025 120.423 120.400 -0.004 0.000 2.074 230 K HA -0.169 4.171 4.320 0.034 0.000 0.209 230 K C 1.987 178.587 176.600 -0.000 0.000 1.048 230 K CA 1.493 57.780 56.287 -0.001 0.000 0.926 230 K CB -0.352 32.146 32.500 -0.002 0.000 0.713 230 K HN 0.353 nan 8.250 nan 0.000 0.444 231 A N 0.559 123.377 122.820 -0.002 0.000 2.070 231 A HA -0.072 4.268 4.320 0.034 0.000 0.220 231 A C 2.125 179.709 177.584 -0.000 0.000 1.159 231 A CA 1.320 53.357 52.037 0.000 0.000 0.656 231 A CB -0.423 18.578 19.000 0.002 0.000 0.800 231 A HN 0.197 nan 8.150 nan 0.000 0.453 232 V N -0.103 119.808 119.914 -0.005 0.000 2.469 232 V HA -0.222 3.918 4.120 0.034 0.000 0.251 232 V C 2.656 178.753 176.094 0.005 0.000 1.064 232 V CA 1.862 64.159 62.300 -0.005 0.000 1.066 232 V CB -1.176 30.638 31.823 -0.015 0.000 0.667 232 V HN 0.633 nan 8.190 nan 0.000 0.461 233 G N -1.293 107.511 108.800 0.006 0.000 2.559 233 G HA2 -0.184 3.796 3.960 0.034 0.000 0.216 233 G HA3 -0.184 3.796 3.960 0.034 0.000 0.216 233 G C 1.504 176.412 174.900 0.012 0.000 1.126 233 G CA 0.553 45.660 45.100 0.012 0.000 0.778 233 G HN 0.467 nan 8.290 nan 0.000 0.543 234 M N -0.414 119.191 119.600 0.009 0.000 2.357 234 M HA 0.106 4.607 4.480 0.034 0.000 0.266 234 M C 2.425 178.729 176.300 0.007 0.000 1.095 234 M CA 0.498 55.803 55.300 0.008 0.000 1.156 234 M CB 0.356 32.959 32.600 0.004 0.000 1.365 234 M HN 0.073 nan 8.290 nan 0.000 0.447 235 V N 0.164 120.082 119.914 0.006 0.000 2.535 235 V HA -0.016 4.124 4.120 0.034 0.000 0.246 235 V C 1.061 177.168 176.094 0.021 0.000 1.045 235 V CA 1.090 63.393 62.300 0.005 0.000 1.058 235 V CB -0.020 31.801 31.823 -0.004 0.000 0.689 235 V HN 0.334 nan 8.190 nan 0.000 0.461 236 I N 0.653 121.240 120.570 0.030 0.000 2.621 236 I HA 0.239 4.429 4.170 0.034 0.000 0.276 236 I C -1.996 174.142 176.117 0.033 0.000 1.118 236 I CA -1.503 59.825 61.300 0.048 0.000 1.159 236 I CB 1.632 39.670 38.000 0.064 0.000 1.357 236 I HN 0.106 nan 8.210 nan 0.000 0.513 237 P HA -0.188 nan 4.420 nan 0.000 0.220 237 P C 1.602 178.916 177.300 0.023 0.000 1.144 237 P CA 1.177 64.292 63.100 0.024 0.000 0.800 237 P CB 0.119 31.833 31.700 0.023 0.000 0.772 238 S N -1.773 113.943 115.700 0.026 0.000 2.507 238 S HA -0.100 4.390 4.470 0.034 0.000 0.235 238 S C 1.572 176.188 174.600 0.026 0.000 0.988 238 S CA 1.530 59.745 58.200 0.024 0.000 0.944 238 S CB -1.630 61.584 63.200 0.022 0.000 0.762 238 S HN 0.302 nan 8.310 nan 0.000 0.526 239 T N -2.091 112.478 114.554 0.025 0.000 3.092 239 T HA 0.272 4.642 4.350 0.034 0.000 0.258 239 T C 0.306 175.019 174.700 0.023 0.000 1.031 239 T CA -0.519 61.596 62.100 0.025 0.000 0.925 239 T CB -0.324 68.554 68.868 0.017 0.000 1.036 239 T HN 0.398 nan 8.240 nan 0.000 0.544 240 Q N 0.910 120.723 119.800 0.021 0.000 2.263 240 Q HA 0.367 4.727 4.340 0.034 0.000 0.289 240 Q C 1.454 177.466 176.000 0.020 0.000 1.061 240 Q CA 1.411 57.225 55.803 0.019 0.000 0.927 240 Q CB -0.218 28.531 28.738 0.018 0.000 1.154 240 Q HN 0.668 nan 8.270 nan 0.000 0.378 241 G N 3.398 112.209 108.800 0.019 0.000 2.184 241 G HA2 -0.333 3.647 3.960 0.034 0.000 0.264 241 G HA3 -0.333 3.647 3.960 0.034 0.000 0.264 241 G C 0.545 175.461 174.900 0.026 0.000 0.975 241 G CA 0.712 45.824 45.100 0.020 0.000 0.642 241 G HN 0.686 nan 8.290 nan 0.000 0.536 242 K N -0.703 119.715 120.400 0.031 0.000 2.354 242 K HA 0.414 4.755 4.320 0.034 0.000 0.194 242 K C 0.324 176.952 176.600 0.046 0.000 1.038 242 K CA 0.160 56.473 56.287 0.043 0.000 1.052 242 K CB 0.795 33.325 32.500 0.051 0.000 0.861 242 K HN 0.282 nan 8.250 nan 0.000 0.535 243 L N 1.015 122.257 121.223 0.031 0.000 2.409 243 L HA 0.399 4.759 4.340 0.034 0.000 0.272 243 L C -0.194 176.686 176.870 0.018 0.000 0.980 243 L CA -0.178 54.678 54.840 0.027 0.000 0.826 243 L CB 1.698 43.764 42.059 0.011 0.000 1.268 243 L HN -0.090 nan 8.230 nan 0.000 0.407 244 T N 1.019 115.585 114.554 0.020 0.000 2.693 244 T HA 0.956 5.326 4.350 0.034 0.000 0.278 244 T C -0.407 174.299 174.700 0.010 0.000 0.994 244 T CA 0.098 62.204 62.100 0.009 0.000 1.033 244 T CB 2.424 71.294 68.868 0.005 0.000 1.342 244 T HN 0.931 nan 8.240 nan 0.000 0.538 245 G N 0.326 109.126 108.800 -0.000 0.000 2.428 245 G HA2 0.559 4.539 3.960 0.034 0.000 0.304 245 G HA3 0.559 4.539 3.960 0.034 0.000 0.304 245 G C -1.514 173.371 174.900 -0.024 0.000 1.303 245 G CA -0.221 44.880 45.100 0.002 0.000 0.825 245 G HN 0.996 nan 8.290 nan 0.000 0.484 246 M N -1.503 118.077 119.600 -0.032 0.000 2.779 246 M HA 0.877 5.378 4.480 0.034 0.000 0.277 246 M C -0.980 175.261 176.300 -0.099 0.000 1.284 246 M CA -0.942 54.294 55.300 -0.106 0.000 0.801 246 M CB 1.920 34.405 32.600 -0.192 0.000 1.712 246 M HN 0.813 nan 8.290 nan 0.000 0.453 247 S N -0.115 115.466 115.700 -0.200 0.000 2.513 247 S HA 0.814 5.304 4.470 0.034 0.000 0.299 247 S C -1.913 172.505 174.600 -0.303 0.000 1.087 247 S CA -0.568 57.560 58.200 -0.120 0.000 1.012 247 S CB 0.964 64.091 63.200 -0.122 0.000 1.044 247 S HN 0.518 nan 8.310 nan 0.000 0.485 248 F N 3.183 123.158 119.950 0.042 0.000 2.375 248 F HA 0.496 5.044 4.527 0.034 0.000 0.361 248 F C 0.707 176.551 175.800 0.074 0.000 1.117 248 F CA -0.725 57.302 58.000 0.044 0.000 1.037 248 F CB 1.330 40.351 39.000 0.036 0.000 1.192 248 F HN 0.363 nan 8.300 nan 0.000 0.452 249 R N 2.966 123.581 120.500 0.192 0.000 2.234 249 R HA 0.573 4.933 4.340 0.034 0.000 0.324 249 R C -0.621 175.807 176.300 0.214 0.000 1.054 249 R CA -0.529 55.684 56.100 0.190 0.000 0.912 249 R CB 1.028 31.405 30.300 0.128 0.000 1.030 249 R HN 0.529 nan 8.270 nan 0.000 0.455 250 V N 0.878 120.915 119.914 0.206 0.000 3.046 250 V HA 0.580 4.721 4.120 0.034 0.000 0.316 250 V C -2.538 173.691 176.094 0.226 0.000 1.104 250 V CA -3.060 59.349 62.300 0.182 0.000 1.006 250 V CB 2.167 34.064 31.823 0.123 0.000 1.058 250 V HN 0.541 nan 8.190 nan 0.000 0.440 251 P HA 0.254 nan 4.420 nan 0.000 0.230 251 P C -0.384 177.028 177.300 0.187 0.000 1.791 251 P CA 0.359 63.691 63.100 0.386 0.000 1.020 251 P CB -0.628 31.221 31.700 0.248 0.000 1.977 252 T N -1.898 112.559 114.554 -0.163 0.000 2.893 252 T HA 0.443 4.813 4.350 0.034 0.000 0.293 252 T C -2.387 171.724 174.700 -0.980 0.000 1.027 252 T CA -2.482 59.407 62.100 -0.351 0.000 0.988 252 T CB 2.431 71.192 68.868 -0.177 0.000 1.043 252 T HN -0.147 nan 8.240 nan 0.000 0.461 253 P HA 0.213 nan 4.420 nan 0.000 0.231 253 P C -0.262 176.834 177.300 -0.339 0.000 1.168 253 P CA 0.777 63.499 63.100 -0.630 0.000 0.779 253 P CB 0.174 31.792 31.700 -0.138 0.000 0.844 254 D N -1.833 118.398 120.400 -0.281 0.000 2.648 254 D HA 0.391 5.052 4.640 0.034 0.000 0.244 254 D C -1.519 174.681 176.300 -0.165 0.000 1.244 254 D CA -0.445 53.446 54.000 -0.183 0.000 0.772 254 D CB 1.570 42.291 40.800 -0.132 0.000 1.379 254 D HN -0.267 nan 8.370 nan 0.000 0.428 255 V N 0.643 120.462 119.914 -0.159 0.000 3.313 255 V HA 0.085 4.225 4.120 0.034 0.000 0.477 255 V C -0.537 175.391 176.094 -0.277 0.000 0.682 255 V CA 0.065 62.278 62.300 -0.145 0.000 2.019 255 V CB -0.834 30.988 31.823 -0.002 0.000 2.473 255 V HN 0.673 nan 8.190 nan 0.000 0.500 256 S N 1.948 117.315 115.700 -0.556 0.000 2.697 256 S HA 0.927 5.417 4.470 0.034 0.000 0.289 256 S C -0.721 173.516 174.600 -0.604 0.000 1.149 256 S CA -0.284 57.482 58.200 -0.723 0.000 0.850 256 S CB 2.546 65.001 63.200 -1.241 0.000 1.151 256 S HN 1.688 nan 8.310 nan 0.000 0.491 257 V N 1.400 121.083 119.914 -0.385 0.000 2.733 257 V HA 0.612 4.753 4.120 0.034 0.000 0.306 257 V C -1.309 174.742 176.094 -0.072 0.000 1.084 257 V CA -0.462 61.604 62.300 -0.390 0.000 0.905 257 V CB 1.859 32.962 31.823 -1.201 0.000 1.010 257 V HN 0.684 nan 8.190 nan 0.000 0.424 258 V N 5.125 125.040 119.914 0.003 0.000 2.465 258 V HA 0.461 4.602 4.120 0.034 0.000 0.279 258 V C -0.410 175.631 176.094 -0.089 0.000 1.045 258 V CA -0.177 62.119 62.300 -0.006 0.000 0.938 258 V CB 1.779 33.573 31.823 -0.048 0.000 0.986 258 V HN 0.965 nan 8.190 nan 0.000 0.467 259 D N 4.646 125.019 120.400 -0.045 0.000 2.462 259 D HA 0.300 4.960 4.640 0.034 0.000 0.249 259 D C -0.836 175.462 176.300 -0.004 0.000 1.117 259 D CA -0.420 53.554 54.000 -0.042 0.000 0.900 259 D CB 1.135 41.912 40.800 -0.038 0.000 1.039 259 D HN 0.312 nan 8.370 nan 0.000 0.516 260 L N 3.323 124.546 121.223 -0.001 0.000 2.265 260 L HA 0.550 4.910 4.340 0.034 0.000 0.288 260 L C -0.651 176.261 176.870 0.070 0.000 1.058 260 L CA 0.125 54.977 54.840 0.021 0.000 0.809 260 L CB 1.382 43.427 42.059 -0.023 0.000 1.179 260 L HN 0.229 nan 8.230 nan 0.000 0.429 261 T N 6.722 121.304 114.554 0.046 0.000 2.792 261 T HA 0.679 5.049 4.350 0.034 0.000 0.280 261 T C -0.811 173.904 174.700 0.025 0.000 0.990 261 T CA -0.135 61.931 62.100 -0.056 0.000 0.960 261 T CB 0.644 69.402 68.868 -0.184 0.000 0.939 261 T HN 0.473 nan 8.240 nan 0.000 0.439 262 F N -0.289 119.502 119.950 -0.264 0.000 2.645 262 F HA 0.763 5.311 4.527 0.034 0.000 0.310 262 F C -0.508 175.235 175.800 -0.096 0.000 1.102 262 F CA -1.311 56.617 58.000 -0.120 0.000 0.952 262 F CB 0.807 39.788 39.000 -0.032 0.000 1.326 262 F HN 0.451 nan 8.300 nan 0.000 0.456 263 T N 0.995 115.507 114.554 -0.070 0.000 2.767 263 T HA 0.794 5.165 4.350 0.034 0.000 0.284 263 T C 0.072 174.827 174.700 0.092 0.000 0.973 263 T CA -0.277 61.769 62.100 -0.090 0.000 0.996 263 T CB 0.920 69.841 68.868 0.089 0.000 0.927 263 T HN 1.110 nan 8.240 nan 0.000 0.456 264 A N 2.549 125.385 122.820 0.027 0.000 2.406 264 A HA 0.638 4.978 4.320 0.034 0.000 0.243 264 A C 1.565 179.285 177.584 0.226 0.000 1.082 264 A CA -0.230 52.002 52.037 0.326 0.000 0.786 264 A CB -0.309 18.925 19.000 0.391 0.000 1.029 264 A HN 1.352 nan 8.150 nan 0.000 0.495 265 A N 1.075 124.029 122.820 0.223 0.000 2.238 265 A HA 0.359 4.700 4.320 0.034 0.000 0.208 265 A C 0.900 178.549 177.584 0.109 0.000 1.177 265 A CA 0.856 52.977 52.037 0.140 0.000 0.804 265 A CB -0.299 18.771 19.000 0.117 0.000 0.823 265 A HN 0.941 nan 8.150 nan 0.000 0.482 266 R N -1.597 118.983 120.500 0.134 0.000 2.734 266 R HA 0.440 4.800 4.340 0.034 0.000 0.271 266 R C -2.069 174.315 176.300 0.140 0.000 1.021 266 R CA -0.961 55.199 56.100 0.099 0.000 0.893 266 R CB 0.291 30.624 30.300 0.054 0.000 1.244 266 R HN -0.100 nan 8.270 nan 0.000 0.464 267 D N 1.430 121.896 120.400 0.109 0.000 2.487 267 D HA 0.200 4.861 4.640 0.034 0.000 0.243 267 D C -0.282 176.121 176.300 0.172 0.000 1.154 267 D CA 0.926 55.007 54.000 0.135 0.000 0.876 267 D CB 1.111 41.963 40.800 0.088 0.000 1.161 267 D HN 0.574 nan 8.370 nan 0.000 0.478 268 T N -0.295 114.417 114.554 0.264 0.000 2.572 268 T HA 0.721 5.091 4.350 0.034 0.000 0.274 268 T C -0.495 174.360 174.700 0.259 0.000 0.949 268 T CA -0.817 61.430 62.100 0.245 0.000 1.126 268 T CB 1.274 70.293 68.868 0.252 0.000 1.478 268 T HN 0.381 nan 8.240 nan 0.000 0.492 269 S N -0.880 114.866 115.700 0.078 0.000 2.547 269 S HA 0.510 5.000 4.470 0.034 0.000 0.270 269 S C 0.291 174.714 174.600 -0.294 0.000 1.150 269 S CA -0.703 57.545 58.200 0.079 0.000 0.850 269 S CB 1.238 64.500 63.200 0.103 0.000 1.118 269 S HN 0.555 nan 8.310 nan 0.000 0.461 270 I N 1.530 121.981 120.570 -0.198 0.000 2.454 270 I HA -0.079 4.112 4.170 0.034 0.000 0.254 270 I C 2.221 178.259 176.117 -0.131 0.000 1.156 270 I CA 1.704 62.843 61.300 -0.268 0.000 1.433 270 I CB -0.438 37.583 38.000 0.034 0.000 1.082 270 I HN 0.802 nan 8.210 nan 0.000 0.432 271 Q N 0.019 119.794 119.800 -0.041 0.000 2.167 271 Q HA -0.211 4.150 4.340 0.034 0.000 0.202 271 Q C 2.185 178.167 176.000 -0.030 0.000 0.970 271 Q CA 1.754 57.551 55.803 -0.011 0.000 0.855 271 Q CB -0.285 28.466 28.738 0.021 0.000 0.911 271 Q HN 0.601 nan 8.270 nan 0.000 0.438 272 E N -0.102 120.079 120.200 -0.032 0.000 2.051 272 E HA -0.137 4.233 4.350 0.034 0.000 0.189 272 E C 1.667 178.243 176.600 -0.041 0.000 0.979 272 E CA 0.593 57.025 56.400 0.053 0.000 0.803 272 E CB 0.137 29.944 29.700 0.179 0.000 0.761 272 E HN 0.225 nan 8.360 nan 0.000 0.451 273 I N 1.952 122.302 120.570 -0.367 0.000 2.091 273 I HA -0.295 3.895 4.170 0.034 0.000 0.239 273 I C 2.366 178.207 176.117 -0.459 0.000 1.061 273 I CA 1.861 62.720 61.300 -0.735 0.000 1.317 273 I CB -1.521 36.059 38.000 -0.699 0.000 1.031 273 I HN 0.251 nan 8.210 nan 0.000 0.401 274 D N 0.812 121.054 120.400 -0.264 0.000 2.106 274 D HA -0.193 4.467 4.640 0.034 0.000 0.191 274 D C 2.178 178.401 176.300 -0.129 0.000 0.997 274 D CA 2.002 55.935 54.000 -0.111 0.000 0.834 274 D CB 0.059 40.898 40.800 0.064 0.000 0.956 274 D HN 0.309 nan 8.370 nan 0.000 0.448 275 A N 0.344 123.110 122.820 -0.089 0.000 1.908 275 A HA -0.053 4.287 4.320 0.034 0.000 0.218 275 A C 2.394 179.938 177.584 -0.067 0.000 1.181 275 A CA 2.523 54.524 52.037 -0.061 0.000 0.627 275 A CB -1.195 17.803 19.000 -0.003 0.000 0.818 275 A HN 0.391 nan 8.150 nan 0.000 0.445 276 A N -0.543 122.245 122.820 -0.053 0.000 1.929 276 A HA 0.068 4.408 4.320 0.034 0.000 0.216 276 A C 2.139 179.660 177.584 -0.106 0.000 1.176 276 A CA 1.329 53.373 52.037 0.012 0.000 0.628 276 A CB -0.541 18.573 19.000 0.190 0.000 0.816 276 A HN 0.463 nan 8.150 nan 0.000 0.444 277 L N -0.683 120.375 121.223 -0.274 0.000 2.083 277 L HA -0.189 4.172 4.340 0.034 0.000 0.209 277 L C 2.520 179.268 176.870 -0.202 0.000 1.083 277 L CA 1.607 56.247 54.840 -0.333 0.000 0.752 277 L CB -0.371 41.248 42.059 -0.732 0.000 0.899 277 L HN 0.328 nan 8.230 nan 0.000 0.433 278 K N -0.386 119.871 120.400 -0.238 0.000 2.062 278 K HA -0.149 4.192 4.320 0.034 0.000 0.205 278 K C 2.289 178.819 176.600 -0.116 0.000 1.051 278 K CA 0.954 57.034 56.287 -0.345 0.000 0.941 278 K CB -0.116 32.008 32.500 -0.627 0.000 0.719 278 K HN 0.147 nan 8.250 nan 0.000 0.440 279 R N 0.825 121.272 120.500 -0.088 0.000 2.075 279 R HA -0.084 4.276 4.340 0.034 0.000 0.232 279 R C 2.239 178.511 176.300 -0.047 0.000 1.126 279 R CA 1.328 57.417 56.100 -0.018 0.000 0.963 279 R CB -0.202 30.111 30.300 0.022 0.000 0.858 279 R HN 0.181 nan 8.270 nan 0.000 0.435 280 A N 0.390 123.123 122.820 -0.144 0.000 1.933 280 A HA -0.187 4.154 4.320 0.034 0.000 0.218 280 A C 2.114 179.482 177.584 -0.361 0.000 1.175 280 A CA 1.978 53.719 52.037 -0.494 0.000 0.628 280 A CB -0.626 18.023 19.000 -0.585 0.000 0.814 280 A HN 0.585 nan 8.150 nan 0.000 0.444 281 S N -0.431 115.194 115.700 -0.125 0.000 2.428 281 S HA -0.076 4.415 4.470 0.034 0.000 0.230 281 S C 1.628 176.246 174.600 0.029 0.000 1.014 281 S CA 1.332 59.532 58.200 -0.001 0.000 0.957 281 S CB -0.257 63.058 63.200 0.191 0.000 0.784 281 S HN 0.608 nan 8.310 nan 0.000 0.499 282 K N 0.946 121.370 120.400 0.040 0.000 2.400 282 K HA 0.118 4.458 4.320 0.034 0.000 0.194 282 K C 1.581 178.200 176.600 0.032 0.000 1.033 282 K CA 1.025 57.347 56.287 0.058 0.000 1.021 282 K CB 0.327 32.879 32.500 0.087 0.000 0.808 282 K HN 0.729 nan 8.250 nan 0.000 0.505 283 T N -2.200 112.349 114.554 -0.008 0.000 1.812 283 T HA -0.024 4.346 4.350 0.034 0.000 0.173 283 T C 1.470 176.196 174.700 0.043 0.000 0.710 283 T CA -0.310 61.818 62.100 0.047 0.000 1.065 283 T CB -0.765 68.180 68.868 0.129 0.000 3.214 283 T HN 0.132 nan 8.240 nan 0.000 0.403 284 Y N 0.882 121.223 120.300 0.068 0.000 2.571 284 Y HA 0.443 5.014 4.550 0.034 0.000 0.294 284 Y C 1.816 177.769 175.900 0.088 0.000 1.141 284 Y CA 0.148 58.296 58.100 0.080 0.000 1.308 284 Y CB -0.612 37.903 38.460 0.090 0.000 1.002 284 Y HN 0.083 nan 8.280 nan 0.000 0.551 285 M N 0.839 120.267 119.600 -0.288 0.000 2.356 285 M HA 0.179 4.679 4.480 0.034 0.000 0.262 285 M C 0.230 176.486 176.300 -0.073 0.000 1.097 285 M CA -0.322 54.880 55.300 -0.163 0.000 0.991 285 M CB -0.330 32.109 32.600 -0.268 0.000 1.450 285 M HN 0.134 nan 8.290 nan 0.000 0.495 286 K N 0.915 121.289 120.400 -0.043 0.000 2.511 286 K HA 0.178 4.519 4.320 0.034 0.000 0.280 286 K C 1.231 177.829 176.600 -0.004 0.000 1.008 286 K CA 1.333 57.615 56.287 -0.007 0.000 1.050 286 K CB 0.270 32.778 32.500 0.012 0.000 0.889 286 K HN 0.518 nan 8.250 nan 0.000 0.484 287 G N 3.788 112.587 108.800 -0.002 0.000 2.304 287 G HA2 -0.259 3.721 3.960 0.034 0.000 0.252 287 G HA3 -0.259 3.721 3.960 0.034 0.000 0.252 287 G C 0.643 175.533 174.900 -0.016 0.000 1.014 287 G CA 0.356 45.449 45.100 -0.011 0.000 0.619 287 G HN 0.548 nan 8.290 nan 0.000 0.525 288 I N -0.471 120.088 120.570 -0.017 0.000 2.900 288 I HA 0.408 4.599 4.170 0.034 0.000 0.251 288 I C 1.142 177.263 176.117 0.006 0.000 1.102 288 I CA 0.360 61.647 61.300 -0.021 0.000 1.457 288 I CB -0.840 37.136 38.000 -0.041 0.000 1.285 288 I HN 0.263 nan 8.210 nan 0.000 0.459 289 L N 1.273 122.499 121.223 0.006 0.000 2.295 289 L HA 0.729 5.090 4.340 0.034 0.000 0.285 289 L C -0.010 176.909 176.870 0.080 0.000 1.035 289 L CA 0.094 54.957 54.840 0.038 0.000 0.806 289 L CB 1.313 43.372 42.059 -0.000 0.000 1.214 289 L HN 0.148 nan 8.230 nan 0.000 0.426 290 G N 3.037 111.921 108.800 0.140 0.000 2.816 290 G HA2 0.617 4.597 3.960 0.034 0.000 0.288 290 G HA3 0.617 4.597 3.960 0.034 0.000 0.288 290 G C -1.917 173.169 174.900 0.309 0.000 1.334 290 G CA -0.388 44.812 45.100 0.166 0.000 0.978 290 G HN 0.770 nan 8.290 nan 0.000 0.493 291 Y N -2.202 118.184 120.300 0.144 0.000 2.588 291 Y HA 0.812 5.383 4.550 0.035 0.000 0.343 291 Y C -0.645 175.315 175.900 0.100 0.000 1.065 291 Y CA -1.263 56.935 58.100 0.163 0.000 1.038 291 Y CB 1.821 40.421 38.460 0.233 0.000 1.297 291 Y HN 0.671 nan 8.280 nan 0.000 0.467 292 T N 1.271 115.912 114.554 0.146 0.000 2.893 292 T HA 0.394 4.764 4.350 0.034 0.000 0.291 292 T C -0.883 173.898 174.700 0.135 0.000 1.028 292 T CA -0.364 61.756 62.100 0.034 0.000 0.995 292 T CB 0.922 69.833 68.868 0.071 0.000 1.051 292 T HN 0.866 nan 8.240 nan 0.000 0.470 293 D N 1.690 122.147 120.400 0.096 0.000 2.535 293 D HA 0.239 4.899 4.640 0.034 0.000 0.229 293 D C 0.300 176.617 176.300 0.028 0.000 1.238 293 D CA -0.308 53.745 54.000 0.089 0.000 0.824 293 D CB 0.292 41.181 40.800 0.148 0.000 1.045 293 D HN 0.532 nan 8.370 nan 0.000 0.500 294 E N 0.395 120.589 120.200 -0.010 0.000 2.254 294 E HA 0.231 4.602 4.350 0.034 0.000 0.261 294 E C -0.040 176.542 176.600 -0.030 0.000 1.051 294 E CA -0.740 55.635 56.400 -0.042 0.000 0.902 294 E CB 0.960 30.601 29.700 -0.098 0.000 1.168 294 E HN 0.008 nan 8.360 nan 0.000 0.423 295 E N 1.690 121.863 120.200 -0.044 0.000 2.261 295 E HA 0.143 4.513 4.350 0.034 0.000 0.308 295 E C -0.400 176.159 176.600 -0.068 0.000 1.400 295 E CA 0.021 56.407 56.400 -0.024 0.000 1.542 295 E CB -0.407 29.281 29.700 -0.020 0.000 1.369 295 E HN 0.284 nan 8.360 nan 0.000 0.493 296 L N 1.150 122.319 121.223 -0.089 0.000 2.375 296 L HA 0.362 4.722 4.340 0.034 0.000 0.271 296 L C 0.683 177.454 176.870 -0.165 0.000 1.107 296 L CA -0.793 53.896 54.840 -0.252 0.000 0.806 296 L CB 0.985 42.718 42.059 -0.544 0.000 1.146 296 L HN 0.020 nan 8.230 nan 0.000 0.447 297 V N -1.389 118.357 119.914 -0.279 0.000 3.166 297 V HA 0.420 4.560 4.120 0.034 0.000 0.317 297 V C 0.949 176.807 176.094 -0.393 0.000 1.136 297 V CA -0.126 62.051 62.300 -0.206 0.000 1.035 297 V CB 1.419 33.192 31.823 -0.084 0.000 1.110 297 V HN 0.879 nan 8.190 nan 0.000 0.450 298 S N 0.807 116.341 115.700 -0.275 0.000 2.383 298 S HA -0.181 4.309 4.470 0.034 0.000 0.229 298 S C 1.986 176.522 174.600 -0.106 0.000 1.030 298 S CA 1.521 59.618 58.200 -0.171 0.000 1.002 298 S CB -1.088 62.199 63.200 0.145 0.000 0.829 298 S HN 1.715 nan 8.310 nan 0.000 0.467 299 A N 2.478 125.207 122.820 -0.151 0.000 1.997 299 A HA -0.197 4.144 4.320 0.034 0.000 0.221 299 A C 1.831 179.259 177.584 -0.260 0.000 1.172 299 A CA 1.863 53.794 52.037 -0.176 0.000 0.645 299 A CB -0.803 18.101 19.000 -0.159 0.000 0.813 299 A HN 0.556 nan 8.150 nan 0.000 0.454 300 D N -1.327 118.825 120.400 -0.413 0.000 2.317 300 D HA -0.005 4.656 4.640 0.034 0.000 0.211 300 D C 0.908 176.762 176.300 -0.744 0.000 0.966 300 D CA 0.749 54.380 54.000 -0.616 0.000 0.876 300 D CB -0.241 40.075 40.800 -0.807 0.000 0.927 300 D HN 0.601 nan 8.370 nan 0.000 0.519 301 F N 0.546 120.300 119.950 -0.327 0.000 2.749 301 F HA 0.247 4.795 4.527 0.034 0.000 0.300 301 F C 1.130 176.830 175.800 -0.166 0.000 1.103 301 F CA -0.398 57.463 58.000 -0.231 0.000 1.342 301 F CB -0.059 38.813 39.000 -0.213 0.000 1.098 301 F HN -0.250 nan 8.300 nan 0.000 0.586 302 I N 2.596 123.110 120.570 -0.093 0.000 2.752 302 I HA -0.156 4.034 4.170 0.034 0.000 0.286 302 I C 0.215 176.174 176.117 -0.263 0.000 1.180 302 I CA 0.603 61.811 61.300 -0.153 0.000 1.404 302 I CB -0.138 37.722 38.000 -0.233 0.000 1.389 302 I HN 0.371 nan 8.210 nan 0.000 0.549 303 N N 2.681 121.149 118.700 -0.387 0.000 2.967 303 N HA -0.178 4.582 4.740 0.034 0.000 0.241 303 N C -0.056 175.104 175.510 -0.583 0.000 0.983 303 N CA 0.644 53.040 53.050 -1.090 0.000 0.918 303 N CB -1.171 36.774 38.487 -0.905 0.000 1.109 303 N HN 0.686 nan 8.380 nan 0.000 0.567 304 D N 1.570 121.897 120.400 -0.123 0.000 2.343 304 D HA 0.074 4.735 4.640 0.034 0.000 0.255 304 D C 1.293 177.751 176.300 0.264 0.000 1.187 304 D CA -0.140 53.901 54.000 0.069 0.000 0.875 304 D CB 0.387 41.268 40.800 0.134 0.000 1.136 304 D HN 0.319 nan 8.370 nan 0.000 0.469 305 N N 3.726 122.517 118.700 0.152 0.000 2.550 305 N HA -0.115 4.646 4.740 0.034 0.000 0.186 305 N C 0.169 175.674 175.510 -0.008 0.000 1.110 305 N CA 0.037 53.044 53.050 -0.071 0.000 0.912 305 N CB 0.299 38.583 38.487 -0.338 0.000 0.968 305 N HN 0.174 nan 8.380 nan 0.000 0.448 306 R N 0.404 120.949 120.500 0.076 0.000 2.615 306 R HA 0.224 4.585 4.340 0.034 0.000 0.270 306 R C 1.288 177.659 176.300 0.118 0.000 1.081 306 R CA -0.137 56.010 56.100 0.078 0.000 1.154 306 R CB 0.685 31.040 30.300 0.091 0.000 1.063 306 R HN 0.008 nan 8.270 nan 0.000 0.519 307 S N -0.618 115.127 115.700 0.075 0.000 2.461 307 S HA 0.011 4.502 4.470 0.034 0.000 0.228 307 S C 0.222 174.866 174.600 0.073 0.000 1.005 307 S CA 0.627 58.871 58.200 0.072 0.000 0.942 307 S CB 0.194 63.397 63.200 0.005 0.000 0.776 307 S HN 0.488 nan 8.310 nan 0.000 0.514 308 S N 0.271 116.026 115.700 0.092 0.000 2.652 308 S HA 0.521 5.011 4.470 0.034 0.000 0.273 308 S C -1.767 172.927 174.600 0.158 0.000 1.172 308 S CA -0.632 57.622 58.200 0.089 0.000 1.009 308 S CB 0.356 63.567 63.200 0.019 0.000 1.094 308 S HN 0.108 nan 8.310 nan 0.000 0.471 309 I N 5.614 126.310 120.570 0.211 0.000 2.405 309 I HA 0.314 4.505 4.170 0.034 0.000 0.280 309 I C -0.418 175.887 176.117 0.314 0.000 1.027 309 I CA -0.533 60.930 61.300 0.270 0.000 1.161 309 I CB 0.805 39.009 38.000 0.341 0.000 1.300 309 I HN 0.674 nan 8.210 nan 0.000 0.463 310 Y N 5.725 126.143 120.300 0.197 0.000 2.544 310 Y HA 0.095 4.666 4.550 0.034 0.000 0.330 310 Y C 0.436 176.495 175.900 0.265 0.000 1.136 310 Y CA -0.206 57.997 58.100 0.171 0.000 1.417 310 Y CB 0.355 38.882 38.460 0.111 0.000 1.229 310 Y HN 0.532 nan 8.280 nan 0.000 0.532 311 D N 4.762 125.055 120.400 -0.179 0.000 2.453 311 D HA 0.017 4.677 4.640 0.034 0.000 0.223 311 D C 0.917 176.850 176.300 -0.612 0.000 1.183 311 D CA 0.315 54.228 54.000 -0.145 0.000 0.933 311 D CB 1.022 41.929 40.800 0.179 0.000 1.038 311 D HN 0.804 nan 8.370 nan 0.000 0.513 312 S N 3.675 118.931 115.700 -0.741 0.000 2.368 312 S HA -0.132 4.358 4.470 0.034 0.000 0.225 312 S C 1.752 176.249 174.600 -0.172 0.000 1.030 312 S CA 0.963 58.799 58.200 -0.607 0.000 0.999 312 S CB 0.156 63.212 63.200 -0.240 0.000 0.844 312 S HN 0.357 nan 8.310 nan 0.000 0.459 313 K N 1.220 121.578 120.400 -0.069 0.000 2.025 313 K HA 0.117 4.458 4.320 0.034 0.000 0.207 313 K C 2.433 179.047 176.600 0.023 0.000 1.049 313 K CA 1.181 57.471 56.287 0.004 0.000 0.933 313 K CB -1.001 31.517 32.500 0.030 0.000 0.714 313 K HN 0.434 nan 8.250 nan 0.000 0.438 314 A N 1.091 123.933 122.820 0.037 0.000 1.940 314 A HA -0.159 4.182 4.320 0.034 0.000 0.219 314 A C 2.352 179.961 177.584 0.042 0.000 1.176 314 A CA 2.261 54.329 52.037 0.053 0.000 0.631 314 A CB -0.935 18.113 19.000 0.081 0.000 0.814 314 A HN 0.317 nan 8.150 nan 0.000 0.446 315 T N 0.309 114.884 114.554 0.035 0.000 2.668 315 T HA -0.064 4.307 4.350 0.034 0.000 0.262 315 T C 1.831 176.592 174.700 0.102 0.000 1.045 315 T CA 1.439 63.602 62.100 0.104 0.000 1.152 315 T CB -0.397 68.614 68.868 0.237 0.000 0.864 315 T HN 0.344 nan 8.240 nan 0.000 0.419 316 L N 0.702 121.975 121.223 0.083 0.000 2.131 316 L HA -0.117 4.243 4.340 0.034 0.000 0.210 316 L C 2.690 179.601 176.870 0.068 0.000 1.092 316 L CA 1.328 56.215 54.840 0.079 0.000 0.759 316 L CB -0.420 41.675 42.059 0.061 0.000 0.903 316 L HN 0.352 nan 8.230 nan 0.000 0.435 317 Q N -0.746 119.088 119.800 0.057 0.000 2.398 317 Q HA 0.026 4.386 4.340 0.034 0.000 0.204 317 Q C 0.437 176.469 176.000 0.053 0.000 0.932 317 Q CA 0.422 56.255 55.803 0.051 0.000 0.916 317 Q CB 0.383 29.146 28.738 0.043 0.000 1.024 317 Q HN 0.440 nan 8.270 nan 0.000 0.504 318 N N 0.733 119.469 118.700 0.061 0.000 2.480 318 N HA 0.182 4.942 4.740 0.034 0.000 0.281 318 N C -0.941 174.610 175.510 0.070 0.000 1.381 318 N CA 0.033 53.116 53.050 0.056 0.000 0.903 318 N CB 0.602 39.115 38.487 0.044 0.000 1.274 318 N HN 0.138 nan 8.380 nan 0.000 0.505 319 N N 0.383 119.135 118.700 0.087 0.000 2.453 319 N HA 0.430 5.190 4.740 0.034 0.000 0.290 319 N C -0.383 175.182 175.510 0.091 0.000 1.250 319 N CA -0.534 52.581 53.050 0.109 0.000 0.815 319 N CB 2.230 40.828 38.487 0.185 0.000 1.381 319 N HN -0.014 nan 8.380 nan 0.000 0.510 320 L N 2.781 124.052 121.223 0.080 0.000 2.418 320 L HA 0.201 4.562 4.340 0.034 0.000 0.274 320 L C -1.755 175.154 176.870 0.066 0.000 1.135 320 L CA -1.285 53.587 54.840 0.052 0.000 0.870 320 L CB 0.170 42.241 42.059 0.020 0.000 1.154 320 L HN 0.259 nan 8.230 nan 0.000 0.462 321 P HA 0.002 nan 4.420 nan 0.000 0.267 321 P C -0.290 177.041 177.300 0.052 0.000 1.209 321 P CA -0.107 63.028 63.100 0.058 0.000 0.763 321 P CB 0.866 32.591 31.700 0.042 0.000 0.816 322 K N -1.082 119.361 120.400 0.071 0.000 3.500 322 K HA -0.191 4.150 4.320 0.034 0.000 0.313 322 K C 0.367 177.007 176.600 0.066 0.000 1.338 322 K CA 1.044 57.370 56.287 0.066 0.000 0.963 322 K CB -1.985 30.538 32.500 0.039 0.000 1.267 322 K HN 0.623 nan 8.250 nan 0.000 0.448 323 E N 1.278 121.518 120.200 0.067 0.000 2.384 323 E HA 0.111 4.481 4.350 0.034 0.000 0.266 323 E C 0.977 177.619 176.600 0.070 0.000 1.012 323 E CA 0.414 56.798 56.400 -0.027 0.000 0.901 323 E CB 0.559 30.152 29.700 -0.178 0.000 0.967 323 E HN 0.199 nan 8.360 nan 0.000 0.435 324 R N 3.050 123.544 120.500 -0.009 0.000 2.250 324 R HA 0.257 4.618 4.340 0.034 0.000 0.194 324 R C 1.139 177.541 176.300 0.170 0.000 0.927 324 R CA -0.001 56.196 56.100 0.162 0.000 1.052 324 R CB 0.517 30.869 30.300 0.087 0.000 1.055 324 R HN 0.315 nan 8.270 nan 0.000 0.537 325 R N -0.943 119.425 120.500 -0.220 0.000 2.470 325 R HA 0.187 4.548 4.340 0.034 0.000 0.210 325 R C -0.330 175.636 176.300 -0.556 0.000 0.873 325 R CA 0.190 56.192 56.100 -0.163 0.000 1.015 325 R CB 0.317 30.586 30.300 -0.051 0.000 1.348 325 R HN -0.024 nan 8.270 nan 0.000 0.650 326 F N 1.826 121.132 119.950 -1.073 0.000 2.332 326 F HA 0.497 5.045 4.527 0.034 0.000 0.368 326 F C -1.136 174.040 175.800 -1.041 0.000 1.110 326 F CA -0.980 56.526 58.000 -0.823 0.000 1.087 326 F CB 0.373 39.102 39.000 -0.451 0.000 1.235 326 F HN -0.249 nan 8.300 nan 0.000 0.470 327 F N 4.108 123.613 119.950 -0.741 0.000 2.603 327 F HA 0.486 5.034 4.527 0.034 0.000 0.317 327 F C -0.589 175.001 175.800 -0.350 0.000 1.066 327 F CA -1.182 56.539 58.000 -0.465 0.000 0.941 327 F CB 1.887 40.662 39.000 -0.376 0.000 1.291 327 F HN 0.193 nan 8.300 nan 0.000 0.472 328 K N 2.650 123.101 120.400 0.084 0.000 2.323 328 K HA 0.717 5.058 4.320 0.034 0.000 0.259 328 K C -1.725 174.967 176.600 0.153 0.000 0.947 328 K CA -0.326 56.008 56.287 0.078 0.000 0.819 328 K CB 1.214 33.725 32.500 0.018 0.000 1.109 328 K HN 0.733 nan 8.250 nan 0.000 0.429 329 I N 4.238 124.893 120.570 0.141 0.000 2.389 329 I HA 0.235 4.426 4.170 0.034 0.000 0.288 329 I C -0.593 175.572 176.117 0.080 0.000 0.999 329 I CA -1.286 60.093 61.300 0.132 0.000 1.129 329 I CB 2.058 40.081 38.000 0.039 0.000 1.288 329 I HN 0.256 nan 8.210 nan 0.000 0.444 330 V N 5.033 125.008 119.914 0.102 0.000 2.364 330 V HA 0.365 4.506 4.120 0.034 0.000 0.272 330 V C 0.104 176.196 176.094 -0.002 0.000 1.036 330 V CA -0.063 62.213 62.300 -0.039 0.000 0.880 330 V CB 1.302 33.074 31.823 -0.086 0.000 0.991 330 V HN 0.774 nan 8.190 nan 0.000 0.460 331 S N 4.093 119.732 115.700 -0.102 0.000 2.538 331 S HA 0.665 5.156 4.470 0.034 0.000 0.288 331 S C -1.180 173.327 174.600 -0.156 0.000 1.108 331 S CA -0.612 57.572 58.200 -0.028 0.000 0.971 331 S CB 0.885 64.130 63.200 0.074 0.000 1.041 331 S HN 0.562 nan 8.310 nan 0.000 0.483 332 W N 3.287 124.486 121.300 -0.168 0.000 2.298 332 W HA 0.664 5.345 4.660 0.036 0.000 0.358 332 W C -0.602 175.929 176.519 0.019 0.000 1.241 332 W CA -0.177 56.966 57.345 -0.337 0.000 1.385 332 W CB 0.705 29.348 29.460 -1.362 0.000 1.225 332 W HN 0.657 nan 8.180 nan 0.000 0.654 333 Y N -1.149 119.183 120.300 0.053 0.000 2.465 333 Y HA 0.220 4.791 4.550 0.034 0.000 0.323 333 Y C -1.203 174.767 175.900 0.118 0.000 1.191 333 Y CA -2.260 55.891 58.100 0.086 0.000 1.082 333 Y CB 0.260 38.755 38.460 0.058 0.000 1.334 333 Y HN 0.330 nan 8.280 nan 0.000 0.449 334 D N 3.832 124.368 120.400 0.226 0.000 2.374 334 D HA 0.039 4.700 4.640 0.034 0.000 0.240 334 D C 0.758 177.192 176.300 0.224 0.000 1.229 334 D CA 0.190 54.299 54.000 0.181 0.000 0.895 334 D CB 0.558 41.538 40.800 0.300 0.000 1.046 334 D HN 0.820 nan 8.370 nan 0.000 0.498 335 N N 3.361 122.078 118.700 0.027 0.000 2.272 335 N HA -0.214 4.546 4.740 0.034 0.000 0.185 335 N C 0.895 176.526 175.510 0.202 0.000 1.014 335 N CA 1.062 54.188 53.050 0.127 0.000 0.870 335 N CB 0.078 38.486 38.487 -0.133 0.000 0.975 335 N HN 0.547 nan 8.380 nan 0.000 0.433 336 E N -0.398 119.938 120.200 0.227 0.000 2.057 336 E HA -0.009 4.362 4.350 0.034 0.000 0.190 336 E C 1.681 178.459 176.600 0.298 0.000 0.969 336 E CA 0.210 56.763 56.400 0.254 0.000 0.812 336 E CB -0.126 29.761 29.700 0.311 0.000 0.777 336 E HN 0.362 nan 8.360 nan 0.000 0.455 337 W N 1.375 122.763 121.300 0.147 0.000 2.452 337 W HA -0.040 4.640 4.660 0.033 0.000 0.313 337 W C 2.061 178.721 176.519 0.234 0.000 1.176 337 W CA 1.742 59.164 57.345 0.129 0.000 1.350 337 W CB -0.464 29.062 29.460 0.109 0.000 1.148 337 W HN 0.122 nan 8.180 nan 0.000 0.498 338 G N 0.050 109.100 108.800 0.417 0.000 2.553 338 G HA2 -0.424 3.556 3.960 0.034 0.000 0.218 338 G HA3 -0.424 3.556 3.960 0.034 0.000 0.218 338 G C 1.365 176.374 174.900 0.182 0.000 1.195 338 G CA 1.506 46.761 45.100 0.257 0.000 0.779 338 G HN 0.408 nan 8.290 nan 0.000 0.577 339 Y N 1.829 122.198 120.300 0.114 0.000 2.114 339 Y HA -0.226 4.344 4.550 0.033 0.000 0.282 339 Y C 3.217 179.106 175.900 -0.017 0.000 1.165 339 Y CA 2.195 60.327 58.100 0.052 0.000 1.148 339 Y CB -0.221 38.287 38.460 0.080 0.000 0.972 339 Y HN 0.241 nan 8.280 nan 0.000 0.504 340 S N -0.773 114.958 115.700 0.051 0.000 2.382 340 S HA -0.205 4.285 4.470 0.034 0.000 0.228 340 S C 1.716 176.109 174.600 -0.346 0.000 1.027 340 S CA 1.222 59.325 58.200 -0.162 0.000 0.991 340 S CB -0.506 62.565 63.200 -0.215 0.000 0.823 340 S HN 0.619 nan 8.310 nan 0.000 0.469 341 H N 0.882 119.744 119.070 -0.347 0.000 2.387 341 H HA 0.065 4.641 4.556 0.033 0.000 0.299 341 H C 2.284 177.438 175.328 -0.291 0.000 1.090 341 H CA 1.011 56.865 56.048 -0.324 0.000 1.332 341 H CB 0.056 29.649 29.762 -0.283 0.000 1.386 341 H HN 0.155 nan 8.280 nan 0.000 0.516 342 R N 0.674 121.054 120.500 -0.200 0.000 2.081 342 R HA -0.083 4.278 4.340 0.034 0.000 0.235 342 R C 2.535 178.609 176.300 -0.375 0.000 1.131 342 R CA 0.504 56.428 56.100 -0.295 0.000 0.960 342 R CB -1.002 29.093 30.300 -0.341 0.000 0.856 342 R HN 0.172 nan 8.270 nan 0.000 0.436 343 V N 0.675 120.308 119.914 -0.469 0.000 2.287 343 V HA -0.231 3.909 4.120 0.034 0.000 0.248 343 V C 2.583 178.506 176.094 -0.286 0.000 1.053 343 V CA 1.782 63.855 62.300 -0.379 0.000 1.027 343 V CB -0.590 31.044 31.823 -0.315 0.000 0.646 343 V HN 0.026 nan 8.190 nan 0.000 0.447 344 V N 0.197 119.935 119.914 -0.292 0.000 2.295 344 V HA -0.267 3.873 4.120 0.034 0.000 0.246 344 V C 2.309 178.254 176.094 -0.249 0.000 1.049 344 V CA 2.267 64.403 62.300 -0.273 0.000 1.024 344 V CB -0.761 30.872 31.823 -0.318 0.000 0.648 344 V HN 0.558 nan 8.190 nan 0.000 0.447 345 D N -0.202 120.053 120.400 -0.242 0.000 2.149 345 D HA -0.158 4.502 4.640 0.034 0.000 0.198 345 D C 1.951 178.104 176.300 -0.244 0.000 0.990 345 D CA 1.130 54.990 54.000 -0.233 0.000 0.839 345 D CB -0.294 40.354 40.800 -0.254 0.000 0.948 345 D HN 0.327 nan 8.370 nan 0.000 0.460 346 L N 0.680 121.747 121.223 -0.261 0.000 1.994 346 L HA -0.140 4.221 4.340 0.034 0.000 0.208 346 L C 2.322 179.056 176.870 -0.226 0.000 1.071 346 L CA 1.338 56.038 54.840 -0.234 0.000 0.745 346 L CB -0.668 41.253 42.059 -0.230 0.000 0.892 346 L HN -0.121 nan 8.230 nan 0.000 0.431 347 V N 0.290 120.053 119.914 -0.252 0.000 2.332 347 V HA -0.316 3.824 4.120 0.034 0.000 0.248 347 V C 2.781 178.643 176.094 -0.388 0.000 1.055 347 V CA 2.090 64.195 62.300 -0.326 0.000 1.038 347 V CB -0.771 30.863 31.823 -0.315 0.000 0.651 347 V HN 0.466 nan 8.190 nan 0.000 0.450 348 R N -0.756 119.574 120.500 -0.284 0.000 2.096 348 R HA -0.184 4.176 4.340 0.034 0.000 0.235 348 R C 2.290 178.500 176.300 -0.150 0.000 1.127 348 R CA 1.843 57.806 56.100 -0.227 0.000 0.968 348 R CB -0.614 29.582 30.300 -0.174 0.000 0.861 348 R HN 0.680 nan 8.270 nan 0.000 0.440 349 H N 0.985 119.926 119.070 -0.214 0.000 2.326 349 H HA 0.004 4.580 4.556 0.034 0.000 0.301 349 H C 2.143 177.408 175.328 -0.104 0.000 1.081 349 H CA 1.871 57.841 56.048 -0.130 0.000 1.334 349 H CB -0.126 29.547 29.762 -0.149 0.000 1.385 349 H HN -0.016 nan 8.280 nan 0.000 0.504 350 M N -0.072 119.301 119.600 -0.377 0.000 2.082 350 M HA -0.196 4.304 4.480 0.034 0.000 0.258 350 M C 2.659 178.915 176.300 -0.072 0.000 1.069 350 M CA 1.726 56.733 55.300 -0.488 0.000 1.102 350 M CB -0.377 31.880 32.600 -0.573 0.000 1.336 350 M HN 0.481 nan 8.290 nan 0.000 0.404 351 A N -0.447 122.247 122.820 -0.210 0.000 1.873 351 A HA -0.230 4.110 4.320 0.034 0.000 0.218 351 A C 2.256 179.818 177.584 -0.037 0.000 1.193 351 A CA 2.420 54.369 52.037 -0.147 0.000 0.629 351 A CB -1.186 17.598 19.000 -0.359 0.000 0.826 351 A HN 0.478 nan 8.150 nan 0.000 0.447 352 S N -0.573 115.078 115.700 -0.082 0.000 2.369 352 S HA -0.235 4.256 4.470 0.034 0.000 0.225 352 S C 2.102 176.697 174.600 -0.009 0.000 1.043 352 S CA 1.925 60.102 58.200 -0.039 0.000 1.074 352 S CB -0.319 62.861 63.200 -0.033 0.000 0.962 352 S HN 0.557 nan 8.310 nan 0.000 0.433 353 K N 0.372 120.753 120.400 -0.032 0.000 2.211 353 K HA -0.047 4.293 4.320 0.034 0.000 0.203 353 K C 1.673 178.326 176.600 0.088 0.000 1.050 353 K CA 1.180 57.487 56.287 0.033 0.000 0.945 353 K CB -0.392 32.143 32.500 0.058 0.000 0.732 353 K HN 0.447 nan 8.250 nan 0.000 0.451 354 D N 0.619 121.113 120.400 0.156 0.000 2.117 354 D HA -0.098 4.562 4.640 0.034 0.000 0.198 354 D C 1.974 178.328 176.300 0.090 0.000 0.982 354 D CA 0.773 54.864 54.000 0.152 0.000 0.828 354 D CB 0.018 40.967 40.800 0.248 0.000 0.967 354 D HN 0.049 nan 8.370 nan 0.000 0.464 355 R N 0.620 121.165 120.500 0.075 0.000 2.096 355 R HA 0.019 4.380 4.340 0.034 0.000 0.235 355 R C 2.263 178.582 176.300 0.032 0.000 1.127 355 R CA 0.631 56.760 56.100 0.047 0.000 0.968 355 R CB -0.870 29.450 30.300 0.034 0.000 0.861 355 R HN 0.099 nan 8.270 nan 0.000 0.440 356 S N 0.708 116.425 115.700 0.029 0.000 2.436 356 S HA 0.054 4.544 4.470 0.034 0.000 0.228 356 S C 1.917 176.524 174.600 0.011 0.000 1.014 356 S CA 0.829 59.040 58.200 0.019 0.000 0.950 356 S CB 0.125 63.337 63.200 0.020 0.000 0.784 356 S HN 0.453 nan 8.310 nan 0.000 0.504 357 A N 1.830 124.656 122.820 0.011 0.000 1.850 357 A HA 0.241 4.581 4.320 0.034 0.000 0.212 357 A C 1.798 179.384 177.584 0.005 0.000 1.208 357 A CA 1.013 53.049 52.037 -0.002 0.000 0.609 357 A CB -0.817 18.173 19.000 -0.015 0.000 0.860 357 A HN 0.434 nan 8.150 nan 0.000 0.448 358 R N -0.090 120.419 120.500 0.016 0.000 3.710 358 R HA 0.604 4.964 4.340 0.034 0.000 0.201 358 R C -0.164 176.144 176.300 0.014 0.000 1.641 358 R CA 0.653 56.762 56.100 0.015 0.000 1.390 358 R CB -2.093 28.221 30.300 0.022 0.000 1.341 358 R HN 1.356 nan 8.270 nan 0.000 0.728 359 L N 0.000 121.228 121.223 0.009 0.000 2.949 359 L HA 0.000 4.360 4.340 0.034 0.000 0.249 359 L CA 0.000 54.845 54.840 0.008 0.000 0.813 359 L CB 0.000 42.064 42.059 0.008 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502