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 3m7w_1_C DATA FIRST_RESID 2 DATA SEQUENCE KTVTVRDLVV GEGAPKIIVS LMGKTITDVK SEALAYREAD FDILEWRVDH DATA SEQUENCE FANVTTAESV LEAAGAIREI ITDKPLLFTF RSAKEGGEQA LTTGQYIDLN DATA SEQUENCE RAAVDSGLVD MIDLELFTGD DEVKATVGYA HQHNVAVIMS NHDFHKTPAA DATA SEQUENCE EEIVQRLRKM QELGADIPKI AVMPQTKADV LTLLTATVEM QERYADRPII DATA SEQUENCE TMSMSKTGVI SRLAGEVFGS AATFGAVKKA SAPGQISVAD LRTVLTILHQ DATA SEQUENCE A 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.606 176.600 0.011 0.000 0.988 2 K CA 0.000 56.292 56.287 0.008 0.000 0.838 2 K CB 0.000 32.505 32.500 0.008 0.000 1.064 3 T N -0.812 113.747 114.554 0.007 0.000 2.897 3 T HA 0.733 5.084 4.350 0.001 0.000 0.278 3 T C -0.212 174.492 174.700 0.008 0.000 0.981 3 T CA -0.563 61.542 62.100 0.009 0.000 0.973 3 T CB 1.811 70.683 68.868 0.007 0.000 1.092 3 T HN -0.066 nan 8.240 nan 0.000 0.543 4 V N 1.221 121.143 119.914 0.012 0.000 2.525 4 V HA 0.438 4.559 4.120 0.001 0.000 0.299 4 V C -0.120 175.984 176.094 0.015 0.000 1.034 4 V CA -0.817 61.491 62.300 0.014 0.000 0.863 4 V CB 1.905 33.744 31.823 0.027 0.000 0.999 4 V HN 1.139 nan 8.190 nan 0.000 0.423 5 T N 4.781 119.341 114.554 0.011 0.000 2.743 5 T HA 0.493 4.844 4.350 0.001 0.000 0.292 5 T C -0.193 174.519 174.700 0.020 0.000 0.972 5 T CA -0.320 61.786 62.100 0.012 0.000 0.967 5 T CB 1.066 69.936 68.868 0.005 0.000 0.926 5 T HN 0.677 nan 8.240 nan 0.000 0.459 6 V N 2.708 122.638 119.914 0.026 0.000 2.378 6 V HA 0.702 4.822 4.120 0.001 0.000 0.288 6 V C 0.617 176.730 176.094 0.032 0.000 1.016 6 V CA -0.981 61.341 62.300 0.037 0.000 0.840 6 V CB 0.778 32.631 31.823 0.050 0.000 0.994 6 V HN 0.947 nan 8.190 nan 0.000 0.431 7 R N 2.192 122.710 120.500 0.030 0.000 3.923 7 R HA -0.207 4.134 4.340 0.001 0.000 0.400 7 R C 0.322 176.630 176.300 0.014 0.000 0.241 7 R CA 2.027 58.141 56.100 0.023 0.000 1.284 7 R CB -1.061 29.255 30.300 0.027 0.000 1.006 7 R HN 0.905 nan 8.270 nan 0.000 0.559 8 D N 0.690 121.094 120.400 0.008 0.000 2.368 8 D HA 0.169 4.809 4.640 0.001 0.000 0.218 8 D C -0.316 175.984 176.300 -0.001 0.000 1.112 8 D CA 0.072 54.073 54.000 0.002 0.000 0.834 8 D CB 0.042 40.840 40.800 -0.003 0.000 0.953 8 D HN 0.047 nan 8.370 nan 0.000 0.505 9 L N 1.279 122.504 121.223 0.004 0.000 2.275 9 L HA 0.256 4.597 4.340 0.001 0.000 0.288 9 L C -0.618 176.253 176.870 0.003 0.000 1.046 9 L CA -0.569 54.271 54.840 -0.000 0.000 0.805 9 L CB 1.605 43.666 42.059 0.004 0.000 1.193 9 L HN -0.295 nan 8.230 nan 0.000 0.426 10 V N 6.536 126.449 119.914 -0.002 0.000 2.334 10 V HA 0.264 4.385 4.120 0.001 0.000 0.267 10 V C 0.050 176.143 176.094 -0.000 0.000 1.040 10 V CA -0.611 61.689 62.300 0.000 0.000 0.866 10 V CB 1.034 32.856 31.823 -0.001 0.000 1.019 10 V HN 0.520 nan 8.190 nan 0.000 0.468 11 V N 4.630 124.548 119.914 0.006 0.000 2.498 11 V HA 0.676 4.797 4.120 0.001 0.000 0.279 11 V C 1.241 177.341 176.094 0.011 0.000 1.048 11 V CA 0.942 63.246 62.300 0.008 0.000 0.967 11 V CB 0.674 32.508 31.823 0.017 0.000 0.988 11 V HN 1.134 nan 8.190 nan 0.000 0.473 12 G N 3.239 112.045 108.800 0.010 0.000 2.184 12 G HA2 -0.144 3.817 3.960 0.001 0.000 0.206 12 G HA3 -0.144 3.817 3.960 0.001 0.000 0.206 12 G C -0.027 174.880 174.900 0.012 0.000 0.995 12 G CA 0.117 45.226 45.100 0.015 0.000 0.651 12 G HN 0.680 nan 8.290 nan 0.000 0.511 13 E N 0.560 120.764 120.200 0.005 0.000 2.222 13 E HA 0.570 4.920 4.350 0.001 0.000 0.267 13 E C 0.898 177.499 176.600 0.001 0.000 0.884 13 E CA 0.755 57.160 56.400 0.008 0.000 0.764 13 E CB 1.368 31.072 29.700 0.007 0.000 1.169 13 E HN 1.590 nan 8.360 nan 0.000 0.413 14 G N 2.976 111.792 108.800 0.026 0.000 2.539 14 G HA2 -0.216 3.744 3.960 0.001 0.000 0.256 14 G HA3 -0.216 3.744 3.960 0.001 0.000 0.256 14 G C -0.065 174.812 174.900 -0.038 0.000 1.233 14 G CA 0.016 45.136 45.100 0.033 0.000 0.936 14 G HN 0.945 nan 8.290 nan 0.000 0.571 15 A N 1.423 124.086 122.820 -0.262 0.000 2.386 15 A HA 0.677 4.997 4.320 0.001 0.000 0.248 15 A C -1.569 175.947 177.584 -0.114 0.000 1.082 15 A CA -0.087 51.806 52.037 -0.239 0.000 0.789 15 A CB -0.098 18.609 19.000 -0.487 0.000 1.025 15 A HN 0.668 nan 8.150 nan 0.000 0.490 16 P HA 0.073 nan 4.420 nan 0.000 0.266 16 P C -0.627 176.644 177.300 -0.048 0.000 1.195 16 P CA 0.158 63.241 63.100 -0.029 0.000 0.768 16 P CB 0.338 32.038 31.700 0.001 0.000 0.838 17 K N 3.082 123.456 120.400 -0.044 0.000 2.205 17 K HA 0.349 4.670 4.320 0.001 0.000 0.279 17 K C 0.331 176.892 176.600 -0.066 0.000 1.027 17 K CA -0.397 55.860 56.287 -0.050 0.000 0.932 17 K CB 0.626 33.102 32.500 -0.041 0.000 1.032 17 K HN 0.449 nan 8.250 nan 0.000 0.466 18 I N 4.591 125.134 120.570 -0.045 0.000 2.371 18 I HA 0.214 4.385 4.170 0.001 0.000 0.290 18 I C 0.397 176.468 176.117 -0.077 0.000 1.028 18 I CA -0.325 60.946 61.300 -0.049 0.000 1.345 18 I CB 0.366 38.378 38.000 0.020 0.000 1.407 18 I HN 0.262 nan 8.210 nan 0.000 0.501 19 I N 7.071 127.466 120.570 -0.292 0.000 2.493 19 I HA 0.505 4.676 4.170 0.001 0.000 0.298 19 I C -0.289 175.640 176.117 -0.314 0.000 0.998 19 I CA -0.971 60.069 61.300 -0.433 0.000 1.137 19 I CB 1.963 39.312 38.000 -1.085 0.000 1.310 19 I HN 0.300 nan 8.210 nan 0.000 0.445 20 V N 1.245 121.035 119.914 -0.206 0.000 2.823 20 V HA 0.615 4.736 4.120 0.001 0.000 0.312 20 V C -0.295 175.825 176.094 0.044 0.000 1.072 20 V CA -0.460 61.776 62.300 -0.107 0.000 0.937 20 V CB 1.763 33.357 31.823 -0.382 0.000 1.013 20 V HN 0.703 nan 8.190 nan 0.000 0.430 21 S N 4.351 120.167 115.700 0.193 0.000 2.442 21 S HA 0.637 5.108 4.470 0.001 0.000 0.297 21 S C -0.432 174.284 174.600 0.193 0.000 1.131 21 S CA -0.430 57.884 58.200 0.191 0.000 1.092 21 S CB 1.200 64.486 63.200 0.142 0.000 0.998 21 S HN 0.926 nan 8.310 nan 0.000 0.478 22 L N 4.634 125.902 121.223 0.075 0.000 2.264 22 L HA 0.558 4.898 4.340 0.001 0.000 0.289 22 L C -1.026 175.830 176.870 -0.024 0.000 1.044 22 L CA -0.362 54.390 54.840 -0.146 0.000 0.807 22 L CB 0.429 42.297 42.059 -0.318 0.000 1.192 22 L HN 0.659 nan 8.230 nan 0.000 0.425 23 M N 5.607 125.143 119.600 -0.107 0.000 2.046 23 M HA 0.501 4.982 4.480 0.001 0.000 0.309 23 M C -0.203 176.092 176.300 -0.007 0.000 0.935 23 M CA -0.256 54.940 55.300 -0.174 0.000 0.915 23 M CB 1.766 34.046 32.600 -0.533 0.000 1.474 23 M HN 0.652 nan 8.290 nan 0.000 0.415 24 G N 1.872 110.767 108.800 0.159 0.000 2.662 24 G HA2 0.468 4.429 3.960 0.001 0.000 0.302 24 G HA3 0.468 4.429 3.960 0.001 0.000 0.302 24 G C -0.174 174.914 174.900 0.312 0.000 1.389 24 G CA -0.586 44.628 45.100 0.190 0.000 0.998 24 G HN 0.714 nan 8.290 nan 0.000 0.502 25 K N -0.127 120.385 120.400 0.187 0.000 2.098 25 K HA 0.074 4.395 4.320 0.001 0.000 0.203 25 K C 1.485 178.065 176.600 -0.034 0.000 1.051 25 K CA 1.256 57.597 56.287 0.091 0.000 0.957 25 K CB 0.098 32.615 32.500 0.027 0.000 0.738 25 K HN 0.641 nan 8.250 nan 0.000 0.447 26 T N -1.924 112.660 114.554 0.051 0.000 2.949 26 T HA 0.233 4.584 4.350 0.001 0.000 0.287 26 T C 1.006 175.855 174.700 0.249 0.000 1.034 26 T CA -0.841 61.277 62.100 0.031 0.000 1.018 26 T CB 1.434 70.308 68.868 0.009 0.000 1.135 26 T HN -0.065 nan 8.240 nan 0.000 0.532 27 I N 1.061 121.797 120.570 0.277 0.000 2.264 27 I HA -0.096 4.074 4.170 0.001 0.000 0.248 27 I C 2.342 178.519 176.117 0.100 0.000 1.111 27 I CA 1.930 63.374 61.300 0.240 0.000 1.382 27 I CB -0.802 37.311 38.000 0.188 0.000 1.060 27 I HN 0.899 nan 8.210 nan 0.000 0.418 28 T N 0.453 115.051 114.554 0.073 0.000 2.746 28 T HA -0.155 4.196 4.350 0.001 0.000 0.267 28 T C 1.584 176.302 174.700 0.029 0.000 1.039 28 T CA 1.678 63.800 62.100 0.037 0.000 1.142 28 T CB -0.371 68.514 68.868 0.029 0.000 0.866 28 T HN 0.401 nan 8.240 nan 0.000 0.444 29 D N 0.861 121.290 120.400 0.049 0.000 2.097 29 D HA -0.047 4.594 4.640 0.001 0.000 0.197 29 D C 2.336 178.640 176.300 0.007 0.000 0.984 29 D CA 0.705 54.728 54.000 0.038 0.000 0.826 29 D CB -0.551 40.289 40.800 0.066 0.000 0.973 29 D HN 0.187 nan 8.370 nan 0.000 0.460 30 V N 1.338 121.267 119.914 0.026 0.000 2.332 30 V HA -0.267 3.854 4.120 0.001 0.000 0.248 30 V C 2.364 178.372 176.094 -0.142 0.000 1.055 30 V CA 1.666 63.915 62.300 -0.085 0.000 1.038 30 V CB -0.364 31.379 31.823 -0.133 0.000 0.651 30 V HN 0.179 nan 8.190 nan 0.000 0.450 31 K N 0.633 120.982 120.400 -0.084 0.000 2.025 31 K HA -0.148 4.173 4.320 0.001 0.000 0.207 31 K C 2.436 179.000 176.600 -0.061 0.000 1.049 31 K CA 1.769 58.009 56.287 -0.078 0.000 0.933 31 K CB -0.383 32.091 32.500 -0.043 0.000 0.714 31 K HN 0.645 nan 8.250 nan 0.000 0.438 32 S N 1.246 116.924 115.700 -0.037 0.000 2.382 32 S HA -0.125 4.345 4.470 0.001 0.000 0.228 32 S C 1.810 176.392 174.600 -0.029 0.000 1.027 32 S CA 0.865 59.054 58.200 -0.017 0.000 0.991 32 S CB -0.187 63.014 63.200 0.002 0.000 0.823 32 S HN 0.181 nan 8.310 nan 0.000 0.469 33 E N 2.132 122.281 120.200 -0.086 0.000 2.072 33 E HA 0.006 4.357 4.350 0.001 0.000 0.191 33 E C 2.522 178.958 176.600 -0.274 0.000 0.985 33 E CA 1.200 57.492 56.400 -0.181 0.000 0.801 33 E CB -0.783 28.735 29.700 -0.303 0.000 0.750 33 E HN 0.650 nan 8.360 nan 0.000 0.452 34 A N 1.481 124.150 122.820 -0.252 0.000 1.883 34 A HA -0.164 4.157 4.320 0.001 0.000 0.217 34 A C 2.417 179.995 177.584 -0.011 0.000 1.186 34 A CA 1.240 53.170 52.037 -0.178 0.000 0.624 34 A CB -0.824 18.076 19.000 -0.167 0.000 0.822 34 A HN 0.168 nan 8.150 nan 0.000 0.444 35 L N -0.868 120.352 121.223 -0.005 0.000 2.046 35 L HA -0.210 4.131 4.340 0.001 0.000 0.208 35 L C 3.042 179.968 176.870 0.093 0.000 1.077 35 L CA 1.175 56.038 54.840 0.039 0.000 0.747 35 L CB -0.450 41.620 42.059 0.019 0.000 0.896 35 L HN 0.442 nan 8.230 nan 0.000 0.432 36 A N -1.394 121.499 122.820 0.121 0.000 2.014 36 A HA -0.183 4.138 4.320 0.001 0.000 0.218 36 A C 1.928 179.684 177.584 0.287 0.000 1.163 36 A CA 1.003 53.146 52.037 0.178 0.000 0.652 36 A CB -0.608 18.501 19.000 0.181 0.000 0.808 36 A HN 0.365 nan 8.150 nan 0.000 0.449 37 Y N 0.155 120.495 120.300 0.067 0.000 2.509 37 Y HA -0.001 4.550 4.550 0.001 0.000 0.293 37 Y C 2.330 178.384 175.900 0.256 0.000 1.133 37 Y CA 0.462 58.643 58.100 0.135 0.000 1.283 37 Y CB -0.285 38.214 38.460 0.064 0.000 1.001 37 Y HN 0.291 nan 8.280 nan 0.000 0.555 38 R N 0.030 120.705 120.500 0.292 0.000 2.237 38 R HA -0.115 4.226 4.340 0.001 0.000 0.219 38 R C 1.470 177.830 176.300 0.099 0.000 1.080 38 R CA 0.961 57.166 56.100 0.175 0.000 0.995 38 R CB -0.132 30.229 30.300 0.100 0.000 0.875 38 R HN 0.485 nan 8.270 nan 0.000 0.462 39 E N 0.379 120.642 120.200 0.104 0.000 2.435 39 E HA 0.052 4.403 4.350 0.001 0.000 0.195 39 E C 0.092 176.721 176.600 0.048 0.000 1.029 39 E CA -0.061 56.371 56.400 0.055 0.000 0.865 39 E CB 0.398 30.126 29.700 0.046 0.000 0.833 39 E HN 0.212 nan 8.360 nan 0.000 0.510 40 A N 1.523 124.404 122.820 0.102 0.000 2.304 40 A HA 0.165 4.485 4.320 0.001 0.000 0.301 40 A C -0.492 177.144 177.584 0.086 0.000 1.132 40 A CA -0.523 51.582 52.037 0.113 0.000 0.819 40 A CB 0.748 19.822 19.000 0.124 0.000 1.094 40 A HN -0.074 nan 8.150 nan 0.000 0.492 41 D N 1.474 121.905 120.400 0.051 0.000 2.456 41 D HA 0.511 5.151 4.640 0.001 0.000 0.219 41 D C -0.798 175.528 176.300 0.043 0.000 1.126 41 D CA 0.106 54.081 54.000 -0.042 0.000 0.890 41 D CB -0.339 40.443 40.800 -0.030 0.000 1.025 41 D HN 0.329 nan 8.370 nan 0.000 0.511 42 F N 0.423 120.350 119.950 -0.039 0.000 2.650 42 F HA 0.551 5.079 4.527 0.001 0.000 0.320 42 F C 0.287 176.066 175.800 -0.036 0.000 1.091 42 F CA -0.918 57.056 58.000 -0.045 0.000 0.962 42 F CB 1.165 40.139 39.000 -0.044 0.000 1.363 42 F HN -0.108 nan 8.300 nan 0.000 0.482 43 D N 0.693 121.181 120.400 0.146 0.000 2.431 43 D HA 0.299 4.939 4.640 0.001 0.000 0.227 43 D C 0.180 176.566 176.300 0.144 0.000 1.030 43 D CA 1.101 55.125 54.000 0.041 0.000 0.897 43 D CB 1.269 42.072 40.800 0.005 0.000 1.058 43 D HN 0.367 nan 8.370 nan 0.000 0.500 44 I N 1.204 121.937 120.570 0.272 0.000 2.619 44 I HA 0.210 4.381 4.170 0.001 0.000 0.292 44 I C -1.261 174.994 176.117 0.230 0.000 1.100 44 I CA -1.009 60.418 61.300 0.212 0.000 1.043 44 I CB 3.110 41.144 38.000 0.057 0.000 1.239 44 I HN -0.242 nan 8.210 nan 0.000 0.420 45 L N 6.023 127.381 121.223 0.224 0.000 2.265 45 L HA 0.406 4.747 4.340 0.001 0.000 0.289 45 L C -0.053 176.881 176.870 0.106 0.000 1.033 45 L CA 0.160 55.044 54.840 0.073 0.000 0.814 45 L CB 1.058 43.206 42.059 0.148 0.000 1.203 45 L HN 0.580 nan 8.230 nan 0.000 0.423 46 E N 4.512 124.773 120.200 0.102 0.000 2.174 46 E HA 0.110 4.461 4.350 0.001 0.000 0.282 46 E C -1.662 175.063 176.600 0.209 0.000 0.992 46 E CA -0.749 55.764 56.400 0.189 0.000 0.803 46 E CB 0.686 30.559 29.700 0.287 0.000 1.090 46 E HN 0.642 nan 8.360 nan 0.000 0.396 47 W N 6.654 127.945 121.300 -0.014 0.000 2.308 47 W HA 0.261 4.922 4.660 0.001 0.000 0.311 47 W C -0.678 175.759 176.519 -0.137 0.000 1.088 47 W CA -1.279 56.010 57.345 -0.093 0.000 1.309 47 W CB 0.697 30.095 29.460 -0.103 0.000 1.229 47 W HN 0.438 nan 8.180 nan 0.000 0.427 48 R N 5.989 126.452 120.500 -0.062 0.000 2.612 48 R HA 0.072 4.413 4.340 0.001 0.000 0.273 48 R C 0.933 176.945 176.300 -0.481 0.000 1.376 48 R CA -0.052 55.905 56.100 -0.238 0.000 1.171 48 R CB -0.023 30.222 30.300 -0.093 0.000 1.151 48 R HN 0.552 nan 8.270 nan 0.000 0.560 49 V N 1.820 121.161 119.914 -0.956 0.000 2.490 49 V HA -0.262 3.858 4.120 0.001 0.000 0.250 49 V C 2.028 177.911 176.094 -0.351 0.000 1.061 49 V CA 2.148 63.780 62.300 -1.114 0.000 1.064 49 V CB -0.427 30.539 31.823 -1.429 0.000 0.670 49 V HN 0.632 nan 8.190 nan 0.000 0.461 50 D N -0.786 119.345 120.400 -0.448 0.000 2.263 50 D HA -0.249 4.392 4.640 0.001 0.000 0.208 50 D C 1.735 177.903 176.300 -0.220 0.000 0.971 50 D CA 1.305 54.962 54.000 -0.571 0.000 0.867 50 D CB -0.539 39.605 40.800 -1.092 0.000 0.929 50 D HN 0.572 nan 8.370 nan 0.000 0.492 51 H N -0.849 118.128 119.070 -0.155 0.000 2.529 51 H HA 0.016 4.572 4.556 0.001 0.000 0.277 51 H C 0.127 175.512 175.328 0.094 0.000 0.999 51 H CA -0.013 56.017 56.048 -0.030 0.000 1.256 51 H CB -0.046 29.717 29.762 0.003 0.000 1.402 51 H HN 0.114 nan 8.280 nan 0.000 0.566 52 F N 1.499 121.508 119.950 0.098 0.000 2.504 52 F HA 0.188 4.716 4.527 0.001 0.000 0.369 52 F C 1.279 177.137 175.800 0.097 0.000 1.082 52 F CA -0.400 57.689 58.000 0.148 0.000 1.216 52 F CB 0.772 39.898 39.000 0.210 0.000 1.108 52 F HN -0.047 nan 8.300 nan 0.000 0.554 53 A N 4.394 126.971 122.820 -0.406 0.000 2.015 53 A HA -0.105 4.216 4.320 0.001 0.000 0.219 53 A C 0.942 178.364 177.584 -0.271 0.000 1.163 53 A CA 1.148 53.009 52.037 -0.293 0.000 0.646 53 A CB -0.406 18.432 19.000 -0.269 0.000 0.806 53 A HN 0.698 nan 8.150 nan 0.000 0.448 54 N N 0.487 118.899 118.700 -0.480 0.000 2.806 54 N HA 0.204 4.945 4.740 0.001 0.000 0.315 54 N C 0.873 176.507 175.510 0.206 0.000 1.738 54 N CA 0.469 53.447 53.050 -0.119 0.000 0.993 54 N CB 1.139 39.546 38.487 -0.133 0.000 1.324 54 N HN 0.300 nan 8.380 nan 0.000 0.493 55 V N -1.791 118.274 119.914 0.251 0.000 2.809 55 V HA -0.082 4.039 4.120 0.001 0.000 0.256 55 V C 1.903 178.091 176.094 0.157 0.000 1.080 55 V CA 1.711 64.190 62.300 0.299 0.000 1.102 55 V CB -1.082 30.891 31.823 0.251 0.000 0.705 55 V HN 0.371 nan 8.190 nan 0.000 0.475 56 T N -2.593 112.020 114.554 0.099 0.000 3.100 56 T HA 0.076 4.426 4.350 0.001 0.000 0.253 56 T C 0.833 175.571 174.700 0.063 0.000 1.118 56 T CA 0.689 62.820 62.100 0.051 0.000 1.058 56 T CB -0.639 68.242 68.868 0.022 0.000 0.953 56 T HN 0.502 nan 8.240 nan 0.000 0.515 57 T N 2.378 116.994 114.554 0.103 0.000 2.811 57 T HA 0.645 4.996 4.350 0.001 0.000 0.309 57 T C 1.590 176.367 174.700 0.128 0.000 1.005 57 T CA -0.113 62.047 62.100 0.101 0.000 0.955 57 T CB 1.088 70.019 68.868 0.105 0.000 0.970 57 T HN 0.314 nan 8.240 nan 0.000 0.496 58 A N 3.462 126.333 122.820 0.084 0.000 1.903 58 A HA -0.180 4.141 4.320 0.001 0.000 0.219 58 A C 2.252 179.891 177.584 0.092 0.000 1.191 58 A CA 1.442 53.524 52.037 0.075 0.000 0.638 58 A CB -0.247 18.775 19.000 0.037 0.000 0.823 58 A HN 0.664 nan 8.150 nan 0.000 0.451 59 E N 0.162 120.413 120.200 0.085 0.000 2.150 59 E HA -0.075 4.276 4.350 0.001 0.000 0.193 59 E C 2.351 179.024 176.600 0.122 0.000 0.985 59 E CA 1.217 57.667 56.400 0.083 0.000 0.814 59 E CB -0.599 29.139 29.700 0.063 0.000 0.752 59 E HN 0.610 nan 8.360 nan 0.000 0.466 60 S N 0.713 116.518 115.700 0.176 0.000 2.356 60 S HA -0.101 4.370 4.470 0.001 0.000 0.223 60 S C 2.289 177.069 174.600 0.301 0.000 1.032 60 S CA 1.083 59.452 58.200 0.282 0.000 1.005 60 S CB -0.270 63.152 63.200 0.369 0.000 0.867 60 S HN 0.055 nan 8.310 nan 0.000 0.449 61 V N 1.862 121.953 119.914 0.295 0.000 2.295 61 V HA -0.135 3.986 4.120 0.001 0.000 0.246 61 V C 2.270 178.488 176.094 0.207 0.000 1.049 61 V CA 1.548 63.998 62.300 0.250 0.000 1.024 61 V CB -0.650 31.341 31.823 0.280 0.000 0.648 61 V HN 0.341 nan 8.190 nan 0.000 0.447 62 L N 0.233 121.541 121.223 0.141 0.000 2.046 62 L HA -0.168 4.172 4.340 0.001 0.000 0.208 62 L C 2.384 179.274 176.870 0.034 0.000 1.077 62 L CA 1.949 56.840 54.840 0.084 0.000 0.747 62 L CB -0.667 41.423 42.059 0.053 0.000 0.896 62 L HN 0.381 nan 8.230 nan 0.000 0.432 63 E N -0.613 119.609 120.200 0.035 0.000 2.077 63 E HA -0.196 4.155 4.350 0.001 0.000 0.193 63 E C 2.178 178.730 176.600 -0.079 0.000 0.989 63 E CA 1.073 57.474 56.400 0.000 0.000 0.800 63 E CB -0.308 29.416 29.700 0.040 0.000 0.746 63 E HN 0.649 nan 8.360 nan 0.000 0.452 64 A N 1.513 124.247 122.820 -0.142 0.000 1.898 64 A HA -0.095 4.225 4.320 0.001 0.000 0.216 64 A C 2.400 179.622 177.584 -0.604 0.000 1.181 64 A CA 1.588 53.378 52.037 -0.412 0.000 0.620 64 A CB -0.645 17.930 19.000 -0.709 0.000 0.819 64 A HN 0.290 nan 8.150 nan 0.000 0.442 65 A N -0.369 122.210 122.820 -0.401 0.000 1.883 65 A HA 0.074 4.395 4.320 0.001 0.000 0.217 65 A C 2.437 179.915 177.584 -0.177 0.000 1.186 65 A CA 2.050 53.941 52.037 -0.243 0.000 0.624 65 A CB -1.465 17.614 19.000 0.132 0.000 0.822 65 A HN 0.759 nan 8.150 nan 0.000 0.444 66 G N -0.672 108.060 108.800 -0.113 0.000 2.422 66 G HA2 0.004 3.964 3.960 0.001 0.000 0.218 66 G HA3 0.004 3.964 3.960 0.001 0.000 0.218 66 G C 1.725 176.562 174.900 -0.105 0.000 1.146 66 G CA 1.475 46.528 45.100 -0.079 0.000 0.769 66 G HN 0.825 nan 8.290 nan 0.000 0.547 67 A N 0.619 123.349 122.820 -0.150 0.000 1.902 67 A HA 0.080 4.400 4.320 0.001 0.000 0.217 67 A C 2.396 179.876 177.584 -0.172 0.000 1.181 67 A CA 1.240 53.190 52.037 -0.145 0.000 0.623 67 A CB -0.298 18.608 19.000 -0.156 0.000 0.818 67 A HN 0.385 nan 8.150 nan 0.000 0.443 68 I N -1.298 119.113 120.570 -0.264 0.000 2.233 68 I HA -0.188 3.983 4.170 0.001 0.000 0.243 68 I C 2.634 178.679 176.117 -0.121 0.000 1.093 68 I CA 1.510 62.662 61.300 -0.246 0.000 1.380 68 I CB -0.224 37.540 38.000 -0.394 0.000 1.067 68 I HN 0.235 nan 8.210 nan 0.000 0.413 69 R N 1.344 121.787 120.500 -0.096 0.000 2.096 69 R HA -0.208 4.132 4.340 0.001 0.000 0.235 69 R C 2.037 178.322 176.300 -0.025 0.000 1.127 69 R CA 1.653 57.733 56.100 -0.033 0.000 0.968 69 R CB -0.450 29.839 30.300 -0.018 0.000 0.861 69 R HN 0.409 nan 8.270 nan 0.000 0.440 70 E N -0.452 119.724 120.200 -0.041 0.000 2.051 70 E HA -0.159 4.192 4.350 0.001 0.000 0.192 70 E C 1.773 178.360 176.600 -0.021 0.000 0.991 70 E CA 1.671 58.053 56.400 -0.030 0.000 0.799 70 E CB -0.081 29.596 29.700 -0.039 0.000 0.748 70 E HN 0.426 nan 8.360 nan 0.000 0.449 71 I N 0.804 121.357 120.570 -0.029 0.000 2.339 71 I HA -0.110 4.061 4.170 0.001 0.000 0.245 71 I C 0.697 176.822 176.117 0.013 0.000 1.096 71 I CA 0.218 61.511 61.300 -0.012 0.000 1.408 71 I CB 0.175 38.160 38.000 -0.025 0.000 1.092 71 I HN 0.091 nan 8.210 nan 0.000 0.423 72 I N 2.620 123.204 120.570 0.023 0.000 2.227 72 I HA 0.008 4.178 4.170 0.001 0.000 0.297 72 I C 1.659 177.799 176.117 0.039 0.000 1.173 72 I CA 0.373 61.711 61.300 0.064 0.000 1.356 72 I CB -0.587 37.489 38.000 0.126 0.000 1.485 72 I HN 0.285 nan 8.210 nan 0.000 0.604 73 T N 0.307 114.873 114.554 0.019 0.000 2.937 73 T HA -0.082 4.269 4.350 0.001 0.000 0.260 73 T C 0.886 175.589 174.700 0.005 0.000 1.051 73 T CA 0.658 62.764 62.100 0.009 0.000 1.141 73 T CB -0.079 68.789 68.868 -0.000 0.000 0.879 73 T HN 0.485 nan 8.240 nan 0.000 0.459 74 D N 0.757 121.153 120.400 -0.006 0.000 2.525 74 D HA 0.219 4.860 4.640 0.001 0.000 0.229 74 D C 0.019 176.305 176.300 -0.024 0.000 1.202 74 D CA -0.436 53.551 54.000 -0.021 0.000 0.828 74 D CB 0.134 40.908 40.800 -0.043 0.000 1.008 74 D HN 0.196 nan 8.370 nan 0.000 0.493 75 K N 0.733 121.141 120.400 0.014 0.000 2.502 75 K HA 0.452 4.773 4.320 0.001 0.000 0.257 75 K C -3.001 173.647 176.600 0.080 0.000 0.938 75 K CA -1.875 54.437 56.287 0.042 0.000 0.819 75 K CB 1.960 34.521 32.500 0.100 0.000 1.333 75 K HN -0.117 nan 8.250 nan 0.000 0.434 76 P HA 0.182 nan 4.420 nan 0.000 0.272 76 P C -0.735 176.641 177.300 0.126 0.000 1.223 76 P CA -0.624 62.530 63.100 0.090 0.000 0.784 76 P CB 0.467 32.213 31.700 0.077 0.000 0.923 77 L N 3.516 124.815 121.223 0.127 0.000 2.325 77 L HA 0.527 4.867 4.340 0.001 0.000 0.281 77 L C -1.332 175.650 176.870 0.186 0.000 1.004 77 L CA -0.812 54.123 54.840 0.159 0.000 0.823 77 L CB 1.097 43.246 42.059 0.150 0.000 1.236 77 L HN 0.139 nan 8.230 nan 0.000 0.415 78 L N 5.569 126.915 121.223 0.206 0.000 2.296 78 L HA 0.526 4.866 4.340 0.001 0.000 0.286 78 L C -1.369 175.678 176.870 0.295 0.000 1.023 78 L CA -0.045 54.931 54.840 0.227 0.000 0.812 78 L CB 1.113 43.286 42.059 0.190 0.000 1.223 78 L HN 0.598 nan 8.230 nan 0.000 0.421 79 F N 4.545 124.575 119.950 0.133 0.000 2.371 79 F HA 0.559 5.087 4.527 0.001 0.000 0.363 79 F C -0.374 175.450 175.800 0.040 0.000 1.122 79 F CA -0.013 58.045 58.000 0.096 0.000 1.129 79 F CB 0.838 39.886 39.000 0.079 0.000 1.173 79 F HN 0.544 nan 8.300 nan 0.000 0.489 80 T N 7.733 122.147 114.554 -0.233 0.000 2.864 80 T HA 0.235 4.585 4.350 0.001 0.000 0.299 80 T C -1.141 173.375 174.700 -0.306 0.000 1.011 80 T CA -0.279 61.736 62.100 -0.140 0.000 0.975 80 T CB 0.329 69.184 68.868 -0.021 0.000 0.962 80 T HN 0.448 nan 8.240 nan 0.000 0.448 81 F N 4.348 124.140 119.950 -0.263 0.000 2.350 81 F HA 0.594 5.122 4.527 0.001 0.000 0.365 81 F C 0.381 176.191 175.800 0.017 0.000 1.122 81 F CA -1.161 56.735 58.000 -0.173 0.000 1.139 81 F CB 0.431 39.394 39.000 -0.062 0.000 1.220 81 F HN 0.292 nan 8.300 nan 0.000 0.499 82 R N 4.367 124.595 120.500 -0.453 0.000 2.210 82 R HA 0.302 4.643 4.340 0.001 0.000 0.338 82 R C -0.445 175.571 176.300 -0.474 0.000 1.062 82 R CA -0.071 55.834 56.100 -0.324 0.000 0.902 82 R CB 0.208 30.320 30.300 -0.313 0.000 1.050 82 R HN 0.641 nan 8.270 nan 0.000 0.461 83 S N 3.026 118.632 115.700 -0.157 0.000 2.579 83 S HA 0.167 4.637 4.470 0.001 0.000 0.275 83 S C 1.332 175.860 174.600 -0.120 0.000 1.345 83 S CA -0.017 58.158 58.200 -0.042 0.000 1.031 83 S CB 1.311 64.512 63.200 0.002 0.000 0.892 83 S HN 0.763 nan 8.310 nan 0.000 0.529 84 A N 2.772 125.546 122.820 -0.078 0.000 1.908 84 A HA -0.205 4.116 4.320 0.001 0.000 0.218 84 A C 1.988 179.532 177.584 -0.067 0.000 1.181 84 A CA 1.942 53.921 52.037 -0.096 0.000 0.627 84 A CB -0.734 18.229 19.000 -0.062 0.000 0.818 84 A HN 0.924 nan 8.150 nan 0.000 0.445 85 K N -0.613 119.766 120.400 -0.034 0.000 2.280 85 K HA -0.088 4.233 4.320 0.001 0.000 0.202 85 K C 0.629 177.244 176.600 0.026 0.000 1.047 85 K CA 1.510 57.792 56.287 -0.009 0.000 0.942 85 K CB -0.047 32.447 32.500 -0.011 0.000 0.739 85 K HN 0.414 nan 8.250 nan 0.000 0.457 86 E N 0.265 120.474 120.200 0.015 0.000 2.499 86 E HA 0.084 4.435 4.350 0.001 0.000 0.199 86 E C 0.363 177.022 176.600 0.097 0.000 1.016 86 E CA 0.376 56.826 56.400 0.083 0.000 0.933 86 E CB 1.057 30.787 29.700 0.050 0.000 1.050 86 E HN 0.618 nan 8.360 nan 0.000 0.462 87 G N 1.090 109.869 108.800 -0.035 0.000 2.141 87 G HA2 -0.229 3.731 3.960 0.001 0.000 0.231 87 G HA3 -0.229 3.731 3.960 0.001 0.000 0.231 87 G C 0.624 175.310 174.900 -0.357 0.000 0.984 87 G CA -0.129 44.795 45.100 -0.293 0.000 0.660 87 G HN 0.478 nan 8.290 nan 0.000 0.525 88 G N -0.844 107.795 108.800 -0.268 0.000 2.535 88 G HA2 0.522 4.482 3.960 0.001 0.000 0.282 88 G HA3 0.522 4.482 3.960 0.001 0.000 0.282 88 G C 0.679 175.374 174.900 -0.341 0.000 1.350 88 G CA 0.234 45.138 45.100 -0.328 0.000 1.039 88 G HN 0.114 nan 8.290 nan 0.000 0.509 89 E N -0.654 119.287 120.200 -0.431 0.000 2.478 89 E HA 0.046 4.396 4.350 0.001 0.000 0.194 89 E C 0.786 177.225 176.600 -0.268 0.000 1.045 89 E CA 0.489 56.641 56.400 -0.413 0.000 0.868 89 E CB 0.322 29.632 29.700 -0.651 0.000 0.885 89 E HN 0.676 nan 8.360 nan 0.000 0.505 90 Q N -1.296 118.373 119.800 -0.219 0.000 2.633 90 Q HA 0.661 5.002 4.340 0.001 0.000 0.289 90 Q C -1.540 174.513 176.000 0.089 0.000 0.940 90 Q CA -0.924 54.855 55.803 -0.041 0.000 0.785 90 Q CB 1.372 30.136 28.738 0.043 0.000 1.467 90 Q HN -0.080 nan 8.270 nan 0.000 0.401 91 A N 1.850 124.731 122.820 0.102 0.000 2.312 91 A HA 0.820 5.141 4.320 0.001 0.000 0.326 91 A C -0.925 176.737 177.584 0.130 0.000 1.172 91 A CA -0.652 51.454 52.037 0.114 0.000 0.821 91 A CB 0.785 19.805 19.000 0.034 0.000 1.166 91 A HN 0.607 nan 8.150 nan 0.000 0.493 92 L N 0.845 122.128 121.223 0.099 0.000 2.350 92 L HA 0.552 4.892 4.340 0.001 0.000 0.260 92 L C 0.778 177.643 176.870 -0.010 0.000 1.015 92 L CA -0.925 53.916 54.840 0.003 0.000 0.821 92 L CB 2.612 44.587 42.059 -0.140 0.000 1.370 92 L HN 0.915 nan 8.230 nan 0.000 0.416 93 T N -3.381 111.164 114.554 -0.015 0.000 2.813 93 T HA 0.080 4.430 4.350 0.001 0.000 0.297 93 T C 1.058 175.761 174.700 0.005 0.000 1.036 93 T CA -0.264 61.831 62.100 -0.009 0.000 1.044 93 T CB 1.052 69.915 68.868 -0.008 0.000 0.993 93 T HN 0.641 nan 8.240 nan 0.000 0.535 94 T N 1.712 116.271 114.554 0.008 0.000 2.699 94 T HA -0.043 4.307 4.350 0.001 0.000 0.268 94 T C 2.282 177.026 174.700 0.074 0.000 1.036 94 T CA 1.757 63.884 62.100 0.044 0.000 1.147 94 T CB -1.075 67.810 68.868 0.030 0.000 0.862 94 T HN 0.861 nan 8.240 nan 0.000 0.446 95 G N 0.761 109.576 108.800 0.025 0.000 2.421 95 G HA2 -0.233 3.728 3.960 0.001 0.000 0.216 95 G HA3 -0.233 3.728 3.960 0.001 0.000 0.216 95 G C 1.518 176.408 174.900 -0.016 0.000 1.171 95 G CA 0.673 45.773 45.100 0.000 0.000 0.775 95 G HN 0.483 nan 8.290 nan 0.000 0.543 96 Q N -1.020 118.769 119.800 -0.018 0.000 2.061 96 Q HA -0.166 4.174 4.340 0.001 0.000 0.204 96 Q C 2.259 178.212 176.000 -0.078 0.000 0.984 96 Q CA 1.526 57.297 55.803 -0.053 0.000 0.846 96 Q CB -0.330 28.371 28.738 -0.062 0.000 0.902 96 Q HN 0.628 nan 8.270 nan 0.000 0.421 97 Y N 1.152 121.335 120.300 -0.196 0.000 2.128 97 Y HA -0.263 4.288 4.550 0.001 0.000 0.284 97 Y C 1.932 177.753 175.900 -0.132 0.000 1.154 97 Y CA 1.307 59.272 58.100 -0.225 0.000 1.149 97 Y CB -0.103 38.267 38.460 -0.149 0.000 0.976 97 Y HN 0.050 nan 8.280 nan 0.000 0.505 98 I N 0.500 121.031 120.570 -0.065 0.000 2.226 98 I HA -0.278 3.893 4.170 0.001 0.000 0.245 98 I C 1.908 177.895 176.117 -0.218 0.000 1.100 98 I CA 1.559 62.758 61.300 -0.169 0.000 1.374 98 I CB -1.409 36.548 38.000 -0.071 0.000 1.057 98 I HN 0.272 nan 8.210 nan 0.000 0.413 99 D N 0.633 120.934 120.400 -0.164 0.000 2.144 99 D HA -0.171 4.470 4.640 0.001 0.000 0.199 99 D C 2.183 178.377 176.300 -0.178 0.000 0.984 99 D CA 0.852 54.752 54.000 -0.165 0.000 0.834 99 D CB -0.286 40.446 40.800 -0.113 0.000 0.955 99 D HN 0.186 nan 8.370 nan 0.000 0.465 100 L N 1.202 122.316 121.223 -0.181 0.000 2.017 100 L HA -0.124 4.217 4.340 0.001 0.000 0.208 100 L C 1.632 178.378 176.870 -0.206 0.000 1.073 100 L CA 1.680 56.436 54.840 -0.140 0.000 0.745 100 L CB -0.598 41.374 42.059 -0.145 0.000 0.894 100 L HN -0.061 nan 8.230 nan 0.000 0.432 101 N N -0.368 118.169 118.700 -0.273 0.000 2.188 101 N HA -0.152 4.589 4.740 0.001 0.000 0.184 101 N C 1.923 177.248 175.510 -0.309 0.000 1.018 101 N CA 1.223 54.087 53.050 -0.311 0.000 0.858 101 N CB -0.162 38.133 38.487 -0.319 0.000 0.989 101 N HN 0.430 nan 8.380 nan 0.000 0.426 102 R N 0.906 121.236 120.500 -0.283 0.000 2.081 102 R HA -0.019 4.322 4.340 0.001 0.000 0.235 102 R C 2.224 178.400 176.300 -0.207 0.000 1.131 102 R CA 1.195 57.131 56.100 -0.273 0.000 0.960 102 R CB -0.338 29.699 30.300 -0.437 0.000 0.856 102 R HN 0.173 nan 8.270 nan 0.000 0.436 103 A N 1.350 124.037 122.820 -0.221 0.000 1.940 103 A HA -0.141 4.179 4.320 0.001 0.000 0.219 103 A C 2.387 179.822 177.584 -0.249 0.000 1.176 103 A CA 1.762 53.691 52.037 -0.180 0.000 0.631 103 A CB -0.566 18.356 19.000 -0.129 0.000 0.814 103 A HN 0.407 nan 8.150 nan 0.000 0.446 104 A N -0.562 121.976 122.820 -0.470 0.000 1.877 104 A HA -0.013 4.307 4.320 0.001 0.000 0.216 104 A C 2.247 179.627 177.584 -0.340 0.000 1.186 104 A CA 1.826 53.464 52.037 -0.664 0.000 0.620 104 A CB -1.044 16.979 19.000 -1.628 0.000 0.822 104 A HN 0.400 nan 8.150 nan 0.000 0.443 105 V N 0.877 120.637 119.914 -0.257 0.000 2.287 105 V HA -0.264 3.856 4.120 0.001 0.000 0.248 105 V C 2.071 178.078 176.094 -0.145 0.000 1.053 105 V CA 2.387 64.605 62.300 -0.137 0.000 1.027 105 V CB -0.847 30.949 31.823 -0.045 0.000 0.646 105 V HN 0.516 nan 8.190 nan 0.000 0.447 106 D N 0.228 120.539 120.400 -0.148 0.000 2.264 106 D HA -0.106 4.535 4.640 0.001 0.000 0.208 106 D C 2.363 178.618 176.300 -0.075 0.000 0.966 106 D CA 1.495 55.417 54.000 -0.129 0.000 0.864 106 D CB -0.212 40.536 40.800 -0.085 0.000 0.933 106 D HN 0.627 nan 8.370 nan 0.000 0.499 107 S N -0.289 115.362 115.700 -0.081 0.000 2.423 107 S HA -0.017 4.454 4.470 0.001 0.000 0.231 107 S C 1.956 176.542 174.600 -0.023 0.000 1.014 107 S CA 1.231 59.404 58.200 -0.046 0.000 0.965 107 S CB -0.395 62.777 63.200 -0.047 0.000 0.785 107 S HN 0.319 nan 8.310 nan 0.000 0.495 108 G N 0.803 109.590 108.800 -0.023 0.000 2.155 108 G HA2 -0.232 3.728 3.960 0.001 0.000 0.257 108 G HA3 -0.232 3.728 3.960 0.001 0.000 0.257 108 G C 0.467 175.371 174.900 0.007 0.000 0.983 108 G CA 0.633 45.733 45.100 -0.000 0.000 0.676 108 G HN 0.585 nan 8.290 nan 0.000 0.528 109 L N -0.379 120.848 121.223 0.007 0.000 2.638 109 L HA 0.363 4.704 4.340 0.001 0.000 0.232 109 L C 1.259 178.161 176.870 0.053 0.000 1.099 109 L CA 0.572 55.427 54.840 0.025 0.000 0.883 109 L CB 0.626 42.700 42.059 0.024 0.000 1.136 109 L HN 0.371 nan 8.230 nan 0.000 0.492 110 V N -4.355 115.589 119.914 0.050 0.000 2.581 110 V HA 0.422 4.542 4.120 0.001 0.000 0.303 110 V C 0.089 176.227 176.094 0.073 0.000 1.041 110 V CA -0.621 61.733 62.300 0.091 0.000 0.907 110 V CB 2.070 33.961 31.823 0.112 0.000 0.994 110 V HN 0.024 nan 8.190 nan 0.000 0.442 111 D N 3.468 123.925 120.400 0.095 0.000 2.327 111 D HA 0.238 4.879 4.640 0.001 0.000 0.205 111 D C 0.355 176.712 176.300 0.095 0.000 0.989 111 D CA 1.243 55.292 54.000 0.083 0.000 0.873 111 D CB 0.544 41.392 40.800 0.081 0.000 0.955 111 D HN 0.654 nan 8.370 nan 0.000 0.515 112 M N 0.538 120.209 119.600 0.119 0.000 2.520 112 M HA 0.408 4.889 4.480 0.001 0.000 0.280 112 M C -1.020 175.377 176.300 0.160 0.000 1.232 112 M CA -0.855 54.522 55.300 0.128 0.000 0.892 112 M CB 3.310 35.990 32.600 0.133 0.000 1.728 112 M HN -0.232 nan 8.290 nan 0.000 0.475 113 I N -2.111 118.545 120.570 0.143 0.000 2.846 113 I HA 0.691 4.861 4.170 0.001 0.000 0.307 113 I C -1.256 174.963 176.117 0.169 0.000 1.053 113 I CA -0.587 60.822 61.300 0.182 0.000 1.050 113 I CB 2.142 40.202 38.000 0.100 0.000 1.239 113 I HN 0.594 nan 8.210 nan 0.000 0.439 114 D N 5.315 125.833 120.400 0.198 0.000 2.256 114 D HA 0.489 5.130 4.640 0.001 0.000 0.240 114 D C -1.318 175.096 176.300 0.189 0.000 1.062 114 D CA -0.268 53.841 54.000 0.182 0.000 0.832 114 D CB 1.752 42.662 40.800 0.184 0.000 1.135 114 D HN 0.566 nan 8.370 nan 0.000 0.484 115 L N 2.990 124.317 121.223 0.173 0.000 2.346 115 L HA 0.361 4.701 4.340 0.001 0.000 0.276 115 L C 0.259 177.260 176.870 0.218 0.000 1.006 115 L CA -0.887 54.085 54.840 0.220 0.000 0.817 115 L CB 2.148 44.287 42.059 0.132 0.000 1.272 115 L HN 0.284 nan 8.230 nan 0.000 0.421 116 E N 1.852 122.223 120.200 0.285 0.000 2.259 116 E HA 0.034 4.384 4.350 0.001 0.000 0.281 116 E C 0.608 177.243 176.600 0.060 0.000 1.037 116 E CA -0.426 56.065 56.400 0.151 0.000 0.854 116 E CB 1.686 31.453 29.700 0.111 0.000 1.051 116 E HN 0.404 nan 8.360 nan 0.000 0.409 117 L N 3.982 125.173 121.223 -0.055 0.000 2.021 117 L HA -0.212 4.129 4.340 0.001 0.000 0.215 117 L C 0.947 177.647 176.870 -0.282 0.000 1.074 117 L CA 1.926 56.616 54.840 -0.249 0.000 0.760 117 L CB -0.196 41.550 42.059 -0.521 0.000 0.889 117 L HN 0.569 nan 8.230 nan 0.000 0.433 118 F N -0.614 119.355 119.950 0.030 0.000 2.696 118 F HA 0.131 4.658 4.527 0.001 0.000 0.296 118 F C 1.998 177.794 175.800 -0.006 0.000 1.181 118 F CA 0.338 58.345 58.000 0.011 0.000 1.411 118 F CB -1.216 37.788 39.000 0.007 0.000 1.014 118 F HN -0.017 nan 8.300 nan 0.000 0.512 119 T N -0.581 114.039 114.554 0.110 0.000 2.857 119 T HA 0.242 4.593 4.350 0.001 0.000 0.266 119 T C 1.043 175.787 174.700 0.073 0.000 1.048 119 T CA 1.300 63.434 62.100 0.056 0.000 1.139 119 T CB -0.314 68.611 68.868 0.095 0.000 0.874 119 T HN 0.425 nan 8.240 nan 0.000 0.455 120 G N 0.581 109.432 108.800 0.085 0.000 2.350 120 G HA2 0.130 4.090 3.960 0.001 0.000 0.274 120 G HA3 0.130 4.090 3.960 0.001 0.000 0.274 120 G C -0.445 174.489 174.900 0.057 0.000 1.621 120 G CA -0.523 44.620 45.100 0.071 0.000 0.935 120 G HN -0.049 nan 8.290 nan 0.000 0.694 121 D N 1.116 121.546 120.400 0.050 0.000 2.106 121 D HA -0.098 4.542 4.640 0.001 0.000 0.191 121 D C 1.956 178.275 176.300 0.031 0.000 0.997 121 D CA 1.741 55.761 54.000 0.034 0.000 0.834 121 D CB 0.162 40.981 40.800 0.032 0.000 0.956 121 D HN 0.485 nan 8.370 nan 0.000 0.448 122 D N 0.325 120.744 120.400 0.031 0.000 2.104 122 D HA -0.134 4.507 4.640 0.001 0.000 0.194 122 D C 2.069 178.385 176.300 0.026 0.000 0.994 122 D CA 1.005 55.020 54.000 0.026 0.000 0.830 122 D CB -0.277 40.537 40.800 0.023 0.000 0.959 122 D HN 0.240 nan 8.370 nan 0.000 0.452 123 E N 0.074 120.293 120.200 0.032 0.000 2.077 123 E HA -0.091 4.260 4.350 0.001 0.000 0.193 123 E C 2.313 178.935 176.600 0.036 0.000 0.989 123 E CA 0.337 56.757 56.400 0.033 0.000 0.800 123 E CB -0.299 29.434 29.700 0.055 0.000 0.746 123 E HN 0.084 nan 8.360 nan 0.000 0.452 124 V N 1.071 121.013 119.914 0.046 0.000 2.307 124 V HA -0.277 3.843 4.120 0.001 0.000 0.245 124 V C 1.985 178.092 176.094 0.022 0.000 1.045 124 V CA 1.874 64.199 62.300 0.042 0.000 1.024 124 V CB -0.398 31.449 31.823 0.040 0.000 0.651 124 V HN 0.208 nan 8.190 nan 0.000 0.449 125 K N 0.379 120.792 120.400 0.023 0.000 2.032 125 K HA -0.191 4.130 4.320 0.001 0.000 0.209 125 K C 2.282 178.897 176.600 0.025 0.000 1.048 125 K CA 1.679 57.980 56.287 0.023 0.000 0.927 125 K CB -0.490 32.027 32.500 0.027 0.000 0.712 125 K HN 0.478 nan 8.250 nan 0.000 0.441 126 A N 0.743 123.579 122.820 0.026 0.000 1.933 126 A HA -0.134 4.186 4.320 0.001 0.000 0.218 126 A C 2.161 179.772 177.584 0.045 0.000 1.175 126 A CA 1.956 54.015 52.037 0.036 0.000 0.628 126 A CB -0.752 18.260 19.000 0.019 0.000 0.814 126 A HN 0.275 nan 8.150 nan 0.000 0.444 127 T N -0.705 113.857 114.554 0.013 0.000 2.942 127 T HA -0.016 4.335 4.350 0.001 0.000 0.265 127 T C 1.836 176.539 174.700 0.006 0.000 1.062 127 T CA 1.141 63.245 62.100 0.007 0.000 1.139 127 T CB -0.183 68.659 68.868 -0.043 0.000 0.883 127 T HN 0.140 nan 8.240 nan 0.000 0.468 128 V N 1.724 121.608 119.914 -0.049 0.000 2.295 128 V HA -0.102 4.019 4.120 0.001 0.000 0.246 128 V C 2.889 178.814 176.094 -0.282 0.000 1.049 128 V CA 2.081 64.263 62.300 -0.196 0.000 1.024 128 V CB -1.319 30.419 31.823 -0.141 0.000 0.648 128 V HN 0.575 nan 8.190 nan 0.000 0.447 129 G N -1.722 107.042 108.800 -0.060 0.000 2.422 129 G HA2 -0.337 3.624 3.960 0.001 0.000 0.218 129 G HA3 -0.337 3.624 3.960 0.001 0.000 0.218 129 G C 1.568 176.513 174.900 0.075 0.000 1.146 129 G CA 1.129 46.249 45.100 0.034 0.000 0.769 129 G HN 0.566 nan 8.290 nan 0.000 0.547 130 Y N 1.834 122.129 120.300 -0.009 0.000 2.200 130 Y HA 0.055 4.606 4.550 0.001 0.000 0.290 130 Y C 2.920 178.898 175.900 0.130 0.000 1.137 130 Y CA 1.391 59.533 58.100 0.070 0.000 1.163 130 Y CB -0.220 38.249 38.460 0.016 0.000 0.988 130 Y HN 0.248 nan 8.280 nan 0.000 0.518 131 A N -0.430 122.449 122.820 0.098 0.000 1.877 131 A HA -0.228 4.092 4.320 0.001 0.000 0.216 131 A C 1.889 179.512 177.584 0.065 0.000 1.186 131 A CA 2.020 54.078 52.037 0.034 0.000 0.620 131 A CB -1.289 17.686 19.000 -0.042 0.000 0.822 131 A HN 0.746 nan 8.150 nan 0.000 0.443 132 H N -0.889 118.203 119.070 0.037 0.000 2.387 132 H HA -0.118 4.438 4.556 0.001 0.000 0.299 132 H C 2.227 177.522 175.328 -0.056 0.000 1.090 132 H CA 1.298 57.347 56.048 0.001 0.000 1.332 132 H CB 0.007 29.774 29.762 0.008 0.000 1.386 132 H HN 0.594 nan 8.280 nan 0.000 0.516 133 Q N -0.062 119.742 119.800 0.007 0.000 2.291 133 Q HA -0.126 4.215 4.340 0.001 0.000 0.205 133 Q C 0.716 176.473 176.000 -0.405 0.000 0.970 133 Q CA 1.062 56.743 55.803 -0.203 0.000 0.876 133 Q CB 0.228 28.786 28.738 -0.299 0.000 0.935 133 Q HN 0.680 nan 8.270 nan 0.000 0.455 134 H N -0.378 118.592 119.070 -0.165 0.000 2.505 134 H HA 0.187 4.744 4.556 0.001 0.000 0.286 134 H C -0.447 174.844 175.328 -0.062 0.000 1.072 134 H CA -0.305 55.654 56.048 -0.149 0.000 1.141 134 H CB 0.491 30.112 29.762 -0.234 0.000 1.550 134 H HN 0.149 nan 8.280 nan 0.000 0.547 135 N N 0.221 118.947 118.700 0.044 0.000 2.754 135 N HA -0.148 4.592 4.740 0.001 0.000 0.248 135 N C -1.022 174.535 175.510 0.079 0.000 1.093 135 N CA 0.590 53.671 53.050 0.051 0.000 0.699 135 N CB -1.513 36.985 38.487 0.018 0.000 1.016 135 N HN 0.115 nan 8.380 nan 0.000 0.552 136 V N 0.169 120.150 119.914 0.112 0.000 2.417 136 V HA 0.706 4.827 4.120 0.001 0.000 0.291 136 V C 0.791 176.983 176.094 0.163 0.000 1.024 136 V CA -0.833 61.530 62.300 0.105 0.000 0.861 136 V CB 1.804 33.666 31.823 0.066 0.000 0.985 136 V HN 0.387 nan 8.190 nan 0.000 0.436 137 A N 4.765 127.673 122.820 0.147 0.000 2.332 137 A HA 0.724 5.045 4.320 0.001 0.000 0.258 137 A C -0.374 177.302 177.584 0.154 0.000 1.087 137 A CA -0.284 51.861 52.037 0.180 0.000 0.802 137 A CB 0.758 19.833 19.000 0.125 0.000 1.042 137 A HN 0.733 nan 8.150 nan 0.000 0.489 138 V N 2.422 122.441 119.914 0.175 0.000 2.483 138 V HA 0.320 4.440 4.120 0.001 0.000 0.297 138 V C -0.367 175.801 176.094 0.123 0.000 1.027 138 V CA -0.142 62.228 62.300 0.117 0.000 0.855 138 V CB 1.386 33.236 31.823 0.045 0.000 0.995 138 V HN 0.725 nan 8.190 nan 0.000 0.424 139 I N 5.235 125.877 120.570 0.120 0.000 2.331 139 I HA 0.454 4.625 4.170 0.001 0.000 0.292 139 I C -0.055 176.129 176.117 0.112 0.000 0.998 139 I CA -0.144 61.228 61.300 0.120 0.000 1.267 139 I CB 1.496 39.583 38.000 0.145 0.000 1.386 139 I HN 0.570 nan 8.210 nan 0.000 0.476 140 M N 6.976 126.629 119.600 0.089 0.000 2.268 140 M HA 0.429 4.910 4.480 0.001 0.000 0.344 140 M C -0.447 175.891 176.300 0.064 0.000 1.106 140 M CA -0.155 55.188 55.300 0.071 0.000 1.010 140 M CB 1.391 34.012 32.600 0.035 0.000 1.649 140 M HN 0.684 nan 8.290 nan 0.000 0.443 141 S N 3.949 119.698 115.700 0.081 0.000 2.632 141 S HA 0.682 5.153 4.470 0.001 0.000 0.289 141 S C -1.222 173.430 174.600 0.088 0.000 1.115 141 S CA -0.889 57.368 58.200 0.096 0.000 0.889 141 S CB 2.049 65.368 63.200 0.198 0.000 1.116 141 S HN 0.886 nan 8.310 nan 0.000 0.486 142 N N 0.119 118.870 118.700 0.086 0.000 2.371 142 N HA 0.336 5.076 4.740 0.001 0.000 0.280 142 N C -2.285 173.244 175.510 0.032 0.000 1.084 142 N CA -0.283 52.837 53.050 0.117 0.000 0.892 142 N CB 1.712 40.227 38.487 0.048 0.000 1.653 142 N HN 0.813 nan 8.380 nan 0.000 0.480 143 H N 0.396 119.477 119.070 0.019 0.000 2.717 143 H HA 0.390 4.946 4.556 0.001 0.000 0.366 143 H C -1.347 173.936 175.328 -0.074 0.000 1.132 143 H CA -0.407 55.581 56.048 -0.099 0.000 1.180 143 H CB 1.923 31.650 29.762 -0.059 0.000 1.678 143 H HN 0.355 nan 8.280 nan 0.000 0.537 144 D N 2.869 123.186 120.400 -0.138 0.000 2.476 144 D HA 0.101 4.742 4.640 0.001 0.000 0.251 144 D C -0.470 175.707 176.300 -0.204 0.000 1.291 144 D CA -0.345 53.624 54.000 -0.051 0.000 0.939 144 D CB 0.558 41.348 40.800 -0.017 0.000 1.221 144 D HN 0.407 nan 8.370 nan 0.000 0.567 145 F N 1.556 121.487 119.950 -0.031 0.000 2.797 145 F HA 0.132 4.659 4.527 0.001 0.000 0.302 145 F C 1.903 177.477 175.800 -0.377 0.000 1.130 145 F CA 0.310 58.196 58.000 -0.191 0.000 1.387 145 F CB 0.367 39.217 39.000 -0.250 0.000 1.107 145 F HN 0.477 nan 8.300 nan 0.000 0.577 146 H N -0.584 118.550 119.070 0.107 0.000 3.091 146 H HA 0.247 4.803 4.556 0.001 0.000 0.249 146 H C 0.543 175.884 175.328 0.022 0.000 0.985 146 H CA 0.381 56.467 56.048 0.064 0.000 1.177 146 H CB 0.810 30.605 29.762 0.056 0.000 1.456 146 H HN 0.202 nan 8.280 nan 0.000 0.467 147 K N -0.000 120.461 120.400 0.102 0.000 2.507 147 K HA 0.410 4.730 4.320 0.001 0.000 0.284 147 K C -1.327 175.275 176.600 0.003 0.000 1.038 147 K CA -0.771 55.544 56.287 0.048 0.000 0.903 147 K CB 2.001 34.533 32.500 0.054 0.000 1.531 147 K HN -0.241 nan 8.250 nan 0.000 0.430 148 T N 2.809 117.360 114.554 -0.005 0.000 2.842 148 T HA 0.372 4.722 4.350 0.001 0.000 0.308 148 T C -2.583 172.110 174.700 -0.011 0.000 1.041 148 T CA -1.223 60.865 62.100 -0.021 0.000 0.964 148 T CB 1.265 70.115 68.868 -0.029 0.000 0.972 148 T HN 0.396 nan 8.240 nan 0.000 0.460 149 P HA 0.301 nan 4.420 nan 0.000 0.270 149 P C -0.282 177.015 177.300 -0.004 0.000 1.227 149 P CA -0.507 62.593 63.100 -0.000 0.000 0.788 149 P CB 0.374 32.079 31.700 0.009 0.000 0.926 150 A N 1.373 124.192 122.820 -0.001 0.000 2.555 150 A HA 0.278 4.599 4.320 0.001 0.000 0.233 150 A C 1.719 179.302 177.584 -0.002 0.000 1.060 150 A CA 0.492 52.528 52.037 -0.002 0.000 0.759 150 A CB -0.640 18.361 19.000 0.001 0.000 0.995 150 A HN 0.611 nan 8.150 nan 0.000 0.506 151 A N 1.559 124.377 122.820 -0.003 0.000 1.917 151 A HA -0.189 4.132 4.320 0.001 0.000 0.219 151 A C 1.753 179.339 177.584 0.003 0.000 1.182 151 A CA 2.364 54.400 52.037 -0.001 0.000 0.633 151 A CB -0.662 18.339 19.000 0.002 0.000 0.819 151 A HN 0.896 nan 8.150 nan 0.000 0.448 152 E N -0.439 119.765 120.200 0.006 0.000 2.085 152 E HA -0.191 4.159 4.350 0.001 0.000 0.194 152 E C 1.972 178.567 176.600 -0.008 0.000 0.994 152 E CA 1.536 57.938 56.400 0.003 0.000 0.801 152 E CB -0.256 29.448 29.700 0.008 0.000 0.743 152 E HN 0.752 nan 8.360 nan 0.000 0.453 153 E N 0.531 120.732 120.200 0.000 0.000 2.106 153 E HA -0.094 4.256 4.350 0.001 0.000 0.192 153 E C 1.802 178.406 176.600 0.007 0.000 0.984 153 E CA 0.874 57.280 56.400 0.009 0.000 0.806 153 E CB -0.222 29.490 29.700 0.020 0.000 0.750 153 E HN 0.311 nan 8.360 nan 0.000 0.458 154 I N -0.343 120.226 120.570 -0.001 0.000 2.226 154 I HA -0.249 3.922 4.170 0.001 0.000 0.245 154 I C 2.170 178.274 176.117 -0.022 0.000 1.100 154 I CA 0.837 62.133 61.300 -0.008 0.000 1.374 154 I CB -0.226 37.766 38.000 -0.014 0.000 1.057 154 I HN 0.041 nan 8.210 nan 0.000 0.413 155 V N 0.343 120.240 119.914 -0.029 0.000 2.343 155 V HA -0.291 3.829 4.120 0.001 0.000 0.247 155 V C 2.450 178.471 176.094 -0.121 0.000 1.051 155 V CA 1.900 64.164 62.300 -0.062 0.000 1.036 155 V CB -0.682 31.112 31.823 -0.049 0.000 0.654 155 V HN 0.422 nan 8.190 nan 0.000 0.451 156 Q N 0.518 120.258 119.800 -0.100 0.000 2.124 156 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 156 Q C 2.262 178.215 176.000 -0.078 0.000 0.977 156 Q CA 1.795 57.535 55.803 -0.104 0.000 0.850 156 Q CB -0.315 28.389 28.738 -0.057 0.000 0.901 156 Q HN 0.554 nan 8.270 nan 0.000 0.429 157 R N -0.623 119.848 120.500 -0.047 0.000 2.073 157 R HA -0.060 4.281 4.340 0.001 0.000 0.234 157 R C 2.429 178.677 176.300 -0.087 0.000 1.134 157 R CA 1.499 57.559 56.100 -0.066 0.000 0.952 157 R CB -0.454 29.828 30.300 -0.030 0.000 0.850 157 R HN 0.285 nan 8.270 nan 0.000 0.433 158 L N 0.238 121.422 121.223 -0.065 0.000 2.042 158 L HA -0.200 4.141 4.340 0.001 0.000 0.210 158 L C 2.615 179.453 176.870 -0.054 0.000 1.076 158 L CA 1.491 56.302 54.840 -0.048 0.000 0.749 158 L CB -0.360 41.685 42.059 -0.024 0.000 0.893 158 L HN 0.173 nan 8.230 nan 0.000 0.432 159 R N -0.093 120.350 120.500 -0.094 0.000 2.081 159 R HA -0.194 4.147 4.340 0.001 0.000 0.235 159 R C 2.328 178.586 176.300 -0.069 0.000 1.131 159 R CA 1.284 57.320 56.100 -0.106 0.000 0.960 159 R CB -0.252 29.910 30.300 -0.230 0.000 0.856 159 R HN 0.062 nan 8.270 nan 0.000 0.436 160 K N 1.045 121.398 120.400 -0.078 0.000 2.103 160 K HA -0.087 4.233 4.320 0.001 0.000 0.207 160 K C 1.925 178.490 176.600 -0.058 0.000 1.048 160 K CA 1.568 57.816 56.287 -0.066 0.000 0.930 160 K CB -0.112 32.337 32.500 -0.085 0.000 0.716 160 K HN 0.072 nan 8.250 nan 0.000 0.444 161 M N -0.055 119.507 119.600 -0.065 0.000 2.080 161 M HA -0.229 4.251 4.480 0.001 0.000 0.260 161 M C 2.482 178.781 176.300 -0.001 0.000 1.068 161 M CA 2.026 57.302 55.300 -0.040 0.000 1.109 161 M CB -0.359 32.220 32.600 -0.035 0.000 1.342 161 M HN 0.279 nan 8.290 nan 0.000 0.405 162 Q N 0.480 120.282 119.800 0.005 0.000 2.084 162 Q HA -0.245 4.095 4.340 0.001 0.000 0.202 162 Q C 1.918 177.935 176.000 0.029 0.000 0.978 162 Q CA 1.790 57.609 55.803 0.027 0.000 0.844 162 Q CB -0.065 28.691 28.738 0.031 0.000 0.898 162 Q HN 0.529 nan 8.270 nan 0.000 0.426 163 E N 0.002 120.209 120.200 0.012 0.000 2.110 163 E HA -0.181 4.170 4.350 0.001 0.000 0.193 163 E C 1.532 178.146 176.600 0.023 0.000 0.988 163 E CA 0.856 57.265 56.400 0.015 0.000 0.804 163 E CB -0.030 29.671 29.700 0.001 0.000 0.745 163 E HN 0.436 nan 8.360 nan 0.000 0.458 164 L N -0.573 120.660 121.223 0.017 0.000 2.599 164 L HA 0.170 4.510 4.340 0.001 0.000 0.230 164 L C 1.374 178.274 176.870 0.050 0.000 1.141 164 L CA 0.483 55.337 54.840 0.024 0.000 0.877 164 L CB 0.241 42.303 42.059 0.004 0.000 1.009 164 L HN 0.431 nan 8.230 nan 0.000 0.447 165 G N -0.349 108.495 108.800 0.074 0.000 2.159 165 G HA2 -0.236 3.725 3.960 0.001 0.000 0.227 165 G HA3 -0.236 3.725 3.960 0.001 0.000 0.227 165 G C 0.431 175.445 174.900 0.190 0.000 0.986 165 G CA -0.163 45.023 45.100 0.144 0.000 0.651 165 G HN 0.465 nan 8.290 nan 0.000 0.523 166 A N 0.415 123.302 122.820 0.111 0.000 2.546 166 A HA 0.444 4.764 4.320 0.001 0.000 0.243 166 A C 1.313 178.975 177.584 0.130 0.000 1.063 166 A CA 1.073 53.177 52.037 0.112 0.000 0.757 166 A CB 0.237 19.276 19.000 0.065 0.000 0.991 166 A HN 0.298 nan 8.150 nan 0.000 0.503 167 D N 1.239 121.736 120.400 0.162 0.000 2.149 167 D HA 0.015 4.656 4.640 0.001 0.000 0.201 167 D C 0.198 176.548 176.300 0.083 0.000 0.972 167 D CA 1.533 55.603 54.000 0.117 0.000 0.835 167 D CB 0.149 41.030 40.800 0.135 0.000 0.966 167 D HN 0.582 nan 8.370 nan 0.000 0.476 168 I N 1.548 122.172 120.570 0.089 0.000 2.517 168 I HA 0.197 4.368 4.170 0.001 0.000 0.280 168 I C -2.689 173.471 176.117 0.072 0.000 1.061 168 I CA -1.980 59.366 61.300 0.076 0.000 1.091 168 I CB 2.692 40.740 38.000 0.079 0.000 1.205 168 I HN -0.385 nan 8.210 nan 0.000 0.459 169 P HA 0.151 nan 4.420 nan 0.000 0.271 169 P C -0.956 176.369 177.300 0.042 0.000 1.216 169 P CA -0.243 62.880 63.100 0.039 0.000 0.776 169 P CB 0.679 32.393 31.700 0.024 0.000 0.881 170 K N 3.131 123.551 120.400 0.032 0.000 2.501 170 K HA 0.661 4.981 4.320 0.001 0.000 0.252 170 K C -1.858 174.721 176.600 -0.033 0.000 0.934 170 K CA -0.727 55.576 56.287 0.026 0.000 0.797 170 K CB 1.565 34.111 32.500 0.077 0.000 1.270 170 K HN 0.415 nan 8.250 nan 0.000 0.431 171 I N 2.503 123.025 120.570 -0.080 0.000 2.656 171 I HA 0.578 4.749 4.170 0.001 0.000 0.292 171 I C -1.783 174.189 176.117 -0.241 0.000 1.144 171 I CA -0.538 60.669 61.300 -0.155 0.000 1.038 171 I CB 2.129 40.075 38.000 -0.090 0.000 1.244 171 I HN 0.827 nan 8.210 nan 0.000 0.420 172 A N 7.471 130.030 122.820 -0.435 0.000 2.353 172 A HA 0.773 5.094 4.320 0.001 0.000 0.299 172 A C -1.222 176.113 177.584 -0.416 0.000 1.089 172 A CA -0.471 51.282 52.037 -0.474 0.000 0.736 172 A CB 1.403 19.948 19.000 -0.759 0.000 1.195 172 A HN 0.711 nan 8.150 nan 0.000 0.447 173 V N -0.020 119.726 119.914 -0.280 0.000 3.074 173 V HA 0.898 5.019 4.120 0.001 0.000 0.314 173 V C -0.468 175.509 176.094 -0.196 0.000 1.117 173 V CA -1.049 61.120 62.300 -0.219 0.000 1.014 173 V CB 1.870 33.617 31.823 -0.126 0.000 1.057 173 V HN 0.962 nan 8.190 nan 0.000 0.438 174 M N 4.724 124.232 119.600 -0.154 0.000 2.149 174 M HA 0.648 5.128 4.480 0.001 0.000 0.342 174 M C -2.787 173.483 176.300 -0.050 0.000 1.068 174 M CA -2.359 52.880 55.300 -0.102 0.000 0.991 174 M CB 1.830 34.379 32.600 -0.085 0.000 1.596 174 M HN 0.609 nan 8.290 nan 0.000 0.439 175 P HA 0.154 nan 4.420 nan 0.000 0.282 175 P C -0.913 176.383 177.300 -0.006 0.000 1.262 175 P CA 0.038 63.123 63.100 -0.024 0.000 0.773 175 P CB 0.764 32.448 31.700 -0.027 0.000 0.879 176 Q N 0.751 120.552 119.800 0.003 0.000 2.245 176 Q HA 0.038 4.379 4.340 0.001 0.000 0.201 176 Q C 0.853 176.858 176.000 0.008 0.000 0.955 176 Q CA 1.038 56.850 55.803 0.015 0.000 0.870 176 Q CB 0.229 28.980 28.738 0.020 0.000 0.945 176 Q HN 0.476 nan 8.270 nan 0.000 0.461 177 T N -1.178 113.377 114.554 0.000 0.000 2.816 177 T HA 0.178 4.529 4.350 0.001 0.000 0.299 177 T C 0.087 174.782 174.700 -0.008 0.000 1.230 177 T CA -0.740 61.359 62.100 -0.002 0.000 1.007 177 T CB 1.445 70.312 68.868 -0.001 0.000 1.289 177 T HN 0.147 nan 8.240 nan 0.000 0.508 178 K N 1.206 121.601 120.400 -0.008 0.000 2.147 178 K HA 0.042 4.362 4.320 0.001 0.000 0.205 178 K C 2.041 178.629 176.600 -0.021 0.000 1.049 178 K CA 1.580 57.858 56.287 -0.014 0.000 0.936 178 K CB -0.455 32.039 32.500 -0.010 0.000 0.722 178 K HN 0.423 nan 8.250 nan 0.000 0.446 179 A N 2.341 125.150 122.820 -0.017 0.000 1.978 179 A HA -0.212 4.109 4.320 0.001 0.000 0.220 179 A C 1.514 179.081 177.584 -0.028 0.000 1.170 179 A CA 1.972 53.996 52.037 -0.021 0.000 0.636 179 A CB -0.551 18.440 19.000 -0.015 0.000 0.810 179 A HN 0.367 nan 8.150 nan 0.000 0.448 180 D N -0.303 120.082 120.400 -0.025 0.000 2.218 180 D HA -0.095 4.546 4.640 0.001 0.000 0.204 180 D C 1.950 178.224 176.300 -0.044 0.000 0.976 180 D CA 1.268 55.250 54.000 -0.030 0.000 0.853 180 D CB -0.314 40.471 40.800 -0.024 0.000 0.939 180 D HN 0.278 nan 8.370 nan 0.000 0.481 181 V N 0.835 120.720 119.914 -0.048 0.000 2.427 181 V HA -0.187 3.933 4.120 0.001 0.000 0.248 181 V C 2.535 178.575 176.094 -0.090 0.000 1.051 181 V CA 1.013 63.274 62.300 -0.063 0.000 1.048 181 V CB -0.411 31.378 31.823 -0.056 0.000 0.666 181 V HN 0.225 nan 8.190 nan 0.000 0.456 182 L N -0.368 120.805 121.223 -0.084 0.000 2.141 182 L HA -0.121 4.220 4.340 0.001 0.000 0.209 182 L C 2.615 179.429 176.870 -0.094 0.000 1.094 182 L CA 1.593 56.369 54.840 -0.107 0.000 0.763 182 L CB -1.107 40.905 42.059 -0.078 0.000 0.908 182 L HN 0.331 nan 8.230 nan 0.000 0.437 183 T N 0.691 115.207 114.554 -0.064 0.000 2.684 183 T HA -0.190 4.161 4.350 0.001 0.000 0.267 183 T C 1.940 176.608 174.700 -0.054 0.000 1.036 183 T CA 1.171 63.242 62.100 -0.048 0.000 1.148 183 T CB -0.228 68.620 68.868 -0.034 0.000 0.863 183 T HN 0.176 nan 8.240 nan 0.000 0.436 184 L N 1.035 122.219 121.223 -0.065 0.000 2.012 184 L HA -0.049 4.292 4.340 0.001 0.000 0.210 184 L C 2.245 179.067 176.870 -0.080 0.000 1.073 184 L CA 1.836 56.636 54.840 -0.067 0.000 0.748 184 L CB -1.035 40.981 42.059 -0.073 0.000 0.891 184 L HN 0.340 nan 8.230 nan 0.000 0.431 185 L N -0.537 120.606 121.223 -0.134 0.000 2.083 185 L HA -0.213 4.127 4.340 0.001 0.000 0.209 185 L C 2.497 179.285 176.870 -0.137 0.000 1.083 185 L CA 1.610 56.324 54.840 -0.209 0.000 0.752 185 L CB -0.879 40.916 42.059 -0.439 0.000 0.899 185 L HN 0.267 nan 8.230 nan 0.000 0.433 186 T N -0.088 114.406 114.554 -0.099 0.000 2.708 186 T HA -0.191 4.160 4.350 0.001 0.000 0.266 186 T C 1.992 176.694 174.700 0.003 0.000 1.037 186 T CA 1.444 63.522 62.100 -0.036 0.000 1.146 186 T CB -0.194 68.658 68.868 -0.027 0.000 0.865 186 T HN 0.463 nan 8.240 nan 0.000 0.435 187 A N 1.065 123.882 122.820 -0.004 0.000 1.933 187 A HA -0.107 4.214 4.320 0.001 0.000 0.218 187 A C 2.536 180.142 177.584 0.036 0.000 1.175 187 A CA 2.017 54.065 52.037 0.018 0.000 0.628 187 A CB -1.129 17.871 19.000 0.000 0.000 0.814 187 A HN 0.486 nan 8.150 nan 0.000 0.444 188 T N -0.325 114.243 114.554 0.023 0.000 2.708 188 T HA -0.118 4.232 4.350 0.001 0.000 0.266 188 T C 1.887 176.640 174.700 0.089 0.000 1.037 188 T CA 1.605 63.736 62.100 0.051 0.000 1.146 188 T CB -0.461 68.434 68.868 0.045 0.000 0.865 188 T HN 0.154 nan 8.240 nan 0.000 0.435 189 V N 1.426 121.399 119.914 0.098 0.000 2.295 189 V HA -0.162 3.958 4.120 0.001 0.000 0.246 189 V C 2.615 178.768 176.094 0.098 0.000 1.049 189 V CA 1.994 64.370 62.300 0.126 0.000 1.024 189 V CB -0.615 31.301 31.823 0.154 0.000 0.648 189 V HN 0.431 nan 8.190 nan 0.000 0.447 190 E N 0.002 120.259 120.200 0.095 0.000 2.051 190 E HA -0.273 4.077 4.350 0.001 0.000 0.192 190 E C 2.028 178.735 176.600 0.177 0.000 0.991 190 E CA 1.939 58.410 56.400 0.118 0.000 0.799 190 E CB -0.374 29.408 29.700 0.136 0.000 0.748 190 E HN 0.459 nan 8.360 nan 0.000 0.449 191 M N 0.426 120.138 119.600 0.187 0.000 2.067 191 M HA -0.154 4.326 4.480 0.001 0.000 0.260 191 M C 2.243 178.643 176.300 0.167 0.000 1.069 191 M CA 1.882 57.321 55.300 0.232 0.000 1.117 191 M CB -0.521 32.157 32.600 0.130 0.000 1.334 191 M HN 0.173 nan 8.290 nan 0.000 0.407 192 Q N 0.213 120.079 119.800 0.110 0.000 2.084 192 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 192 Q C 1.828 177.860 176.000 0.054 0.000 0.978 192 Q CA 2.205 58.056 55.803 0.081 0.000 0.844 192 Q CB -0.275 28.510 28.738 0.078 0.000 0.898 192 Q HN 0.742 nan 8.270 nan 0.000 0.426 193 E N -0.334 119.892 120.200 0.044 0.000 2.076 193 E HA -0.116 4.235 4.350 0.001 0.000 0.190 193 E C 2.164 178.732 176.600 -0.054 0.000 0.979 193 E CA 0.647 57.050 56.400 0.004 0.000 0.807 193 E CB 0.017 29.723 29.700 0.010 0.000 0.761 193 E HN 0.206 nan 8.360 nan 0.000 0.454 194 R N -0.814 119.620 120.500 -0.111 0.000 2.206 194 R HA 0.013 4.354 4.340 0.001 0.000 0.198 194 R C 0.972 176.985 176.300 -0.479 0.000 0.986 194 R CA 0.621 56.509 56.100 -0.353 0.000 1.029 194 R CB 0.407 30.348 30.300 -0.599 0.000 0.966 194 R HN 0.151 nan 8.270 nan 0.000 0.487 195 Y N -1.090 119.220 120.300 0.017 0.000 2.452 195 Y HA 0.454 5.005 4.550 0.001 0.000 0.262 195 Y C 0.470 176.379 175.900 0.016 0.000 1.089 195 Y CA -0.214 57.895 58.100 0.015 0.000 1.262 195 Y CB 0.477 38.946 38.460 0.015 0.000 1.236 195 Y HN -0.020 nan 8.280 nan 0.000 0.512 196 A N 1.456 124.374 122.820 0.163 0.000 2.440 196 A HA 0.288 4.608 4.320 0.001 0.000 0.251 196 A C 0.215 177.839 177.584 0.066 0.000 1.089 196 A CA 0.281 52.381 52.037 0.105 0.000 0.779 196 A CB -0.108 18.944 19.000 0.087 0.000 1.022 196 A HN 0.414 nan 8.150 nan 0.000 0.492 197 D N 1.116 121.550 120.400 0.057 0.000 2.535 197 D HA 0.144 4.784 4.640 0.001 0.000 0.229 197 D C 0.286 176.605 176.300 0.031 0.000 1.238 197 D CA -0.214 53.808 54.000 0.037 0.000 0.824 197 D CB -0.031 40.789 40.800 0.033 0.000 1.045 197 D HN 0.697 nan 8.370 nan 0.000 0.500 198 R N -1.512 119.011 120.500 0.038 0.000 2.752 198 R HA 0.621 4.961 4.340 0.001 0.000 0.271 198 R C -3.357 172.967 176.300 0.040 0.000 1.026 198 R CA -1.617 54.503 56.100 0.035 0.000 0.901 198 R CB -0.054 30.268 30.300 0.036 0.000 1.243 198 R HN -0.294 nan 8.270 nan 0.000 0.463 199 P HA 0.231 nan 4.420 nan 0.000 0.272 199 P C -0.534 176.796 177.300 0.050 0.000 1.223 199 P CA -0.403 62.722 63.100 0.042 0.000 0.784 199 P CB 0.486 32.209 31.700 0.038 0.000 0.923 200 I N -1.621 118.980 120.570 0.052 0.000 3.042 200 I HA 0.657 4.827 4.170 0.001 0.000 0.310 200 I C -1.047 175.105 176.117 0.059 0.000 1.117 200 I CA -1.414 59.919 61.300 0.055 0.000 1.003 200 I CB 2.315 40.346 38.000 0.052 0.000 1.228 200 I HN 0.098 nan 8.210 nan 0.000 0.443 201 I N 2.745 123.352 120.570 0.062 0.000 2.466 201 I HA 0.497 4.668 4.170 0.001 0.000 0.289 201 I C -0.450 175.698 176.117 0.052 0.000 1.026 201 I CA -0.261 61.084 61.300 0.075 0.000 1.078 201 I CB 2.286 40.356 38.000 0.116 0.000 1.249 201 I HN 0.828 nan 8.210 nan 0.000 0.429 202 T N 4.700 119.282 114.554 0.046 0.000 2.903 202 T HA 0.865 5.215 4.350 0.001 0.000 0.299 202 T C -0.730 173.974 174.700 0.006 0.000 1.093 202 T CA -0.814 61.290 62.100 0.007 0.000 1.002 202 T CB 2.308 71.177 68.868 0.002 0.000 1.127 202 T HN 0.532 nan 8.240 nan 0.000 0.488 203 M N 0.286 119.861 119.600 -0.042 0.000 2.414 203 M HA 0.573 5.054 4.480 0.001 0.000 0.287 203 M C -1.420 174.827 176.300 -0.089 0.000 1.181 203 M CA -0.717 54.557 55.300 -0.043 0.000 0.933 203 M CB 1.320 33.907 32.600 -0.022 0.000 1.732 203 M HN 0.698 nan 8.290 nan 0.000 0.486 204 S N 3.179 118.837 115.700 -0.069 0.000 2.429 204 S HA 0.719 5.190 4.470 0.001 0.000 0.302 204 S C -0.182 174.377 174.600 -0.068 0.000 1.115 204 S CA -0.613 57.539 58.200 -0.079 0.000 1.095 204 S CB 0.497 63.658 63.200 -0.064 0.000 0.987 204 S HN 0.750 nan 8.310 nan 0.000 0.474 205 M N 3.386 122.930 119.600 -0.094 0.000 2.055 205 M HA 0.369 4.850 4.480 0.001 0.000 0.279 205 M C 0.709 176.993 176.300 -0.028 0.000 1.236 205 M CA 0.069 55.329 55.300 -0.066 0.000 1.074 205 M CB 0.667 33.202 32.600 -0.109 0.000 1.394 205 M HN 1.079 nan 8.290 nan 0.000 0.492 206 S N -0.834 114.865 115.700 -0.001 0.000 3.832 206 S HA -0.138 4.332 4.470 0.001 0.000 0.719 206 S C 0.216 174.822 174.600 0.010 0.000 1.382 206 S CA 0.526 58.733 58.200 0.011 0.000 1.406 206 S CB -0.465 62.740 63.200 0.008 0.000 0.425 206 S HN 0.853 nan 8.310 nan 0.000 0.834 207 K N 0.511 120.919 120.400 0.013 0.000 2.113 207 K HA -0.113 4.208 4.320 0.001 0.000 0.208 207 K C 2.315 178.920 176.600 0.008 0.000 1.047 207 K CA 2.029 58.323 56.287 0.013 0.000 0.928 207 K CB -0.830 31.678 32.500 0.013 0.000 0.716 207 K HN 0.716 nan 8.250 nan 0.000 0.446 208 T N 0.234 114.790 114.554 0.004 0.000 2.788 208 T HA -0.114 4.237 4.350 0.001 0.000 0.268 208 T C 1.813 176.509 174.700 -0.007 0.000 1.044 208 T CA 1.541 63.641 62.100 -0.001 0.000 1.139 208 T CB -0.238 68.628 68.868 -0.003 0.000 0.867 208 T HN 0.490 nan 8.240 nan 0.000 0.454 209 G N 0.223 109.017 108.800 -0.011 0.000 3.042 209 G HA2 0.117 4.078 3.960 0.001 0.000 0.212 209 G HA3 0.117 4.078 3.960 0.001 0.000 0.212 209 G C 1.460 176.356 174.900 -0.007 0.000 1.166 209 G CA -0.080 45.009 45.100 -0.019 0.000 0.767 209 G HN 0.381 nan 8.290 nan 0.000 0.546 210 V N 0.727 120.645 119.914 0.006 0.000 2.546 210 V HA -0.197 3.923 4.120 0.001 0.000 0.254 210 V C 2.542 178.652 176.094 0.027 0.000 1.076 210 V CA 1.742 64.054 62.300 0.020 0.000 1.087 210 V CB -0.220 31.617 31.823 0.024 0.000 0.674 210 V HN 0.363 nan 8.190 nan 0.000 0.470 211 I N 0.931 121.513 120.570 0.021 0.000 2.423 211 I HA -0.185 3.985 4.170 0.001 0.000 0.254 211 I C 2.626 178.770 176.117 0.044 0.000 1.151 211 I CA 2.062 63.384 61.300 0.036 0.000 1.421 211 I CB -0.381 37.636 38.000 0.028 0.000 1.079 211 I HN 0.580 nan 8.210 nan 0.000 0.431 212 S N 0.020 115.729 115.700 0.016 0.000 2.447 212 S HA -0.111 4.360 4.470 0.001 0.000 0.233 212 S C 2.014 176.646 174.600 0.052 0.000 1.006 212 S CA 0.554 58.764 58.200 0.017 0.000 0.957 212 S CB -0.527 62.660 63.200 -0.021 0.000 0.773 212 S HN 0.516 nan 8.310 nan 0.000 0.507 213 R N 0.222 120.755 120.500 0.055 0.000 2.276 213 R HA 0.363 4.704 4.340 0.001 0.000 0.196 213 R C 1.501 177.845 176.300 0.072 0.000 0.961 213 R CA 0.410 56.553 56.100 0.071 0.000 1.024 213 R CB -0.168 30.175 30.300 0.072 0.000 0.940 213 R HN 0.439 nan 8.270 nan 0.000 0.480 214 L N -0.962 120.306 121.223 0.075 0.000 2.467 214 L HA 0.284 4.625 4.340 0.001 0.000 0.213 214 L C 1.574 178.500 176.870 0.093 0.000 1.053 214 L CA 0.167 55.052 54.840 0.074 0.000 0.847 214 L CB 0.135 42.234 42.059 0.066 0.000 1.075 214 L HN -0.017 nan 8.230 nan 0.000 0.479 215 A N 0.335 123.238 122.820 0.138 0.000 2.640 215 A HA 0.374 4.695 4.320 0.001 0.000 0.282 215 A C 1.796 179.507 177.584 0.212 0.000 1.357 215 A CA 0.421 52.574 52.037 0.193 0.000 0.946 215 A CB -0.723 18.488 19.000 0.352 0.000 1.065 215 A HN 0.325 nan 8.150 nan 0.000 0.541 216 G N -0.055 108.829 108.800 0.141 0.000 2.432 216 G HA2 -0.238 3.723 3.960 0.001 0.000 0.219 216 G HA3 -0.238 3.723 3.960 0.001 0.000 0.219 216 G C 1.266 176.212 174.900 0.076 0.000 1.135 216 G CA 1.044 46.218 45.100 0.123 0.000 0.767 216 G HN 0.656 nan 8.290 nan 0.000 0.550 217 E N -0.308 119.918 120.200 0.043 0.000 2.077 217 E HA -0.093 4.258 4.350 0.001 0.000 0.193 217 E C 2.569 179.142 176.600 -0.045 0.000 0.989 217 E CA 1.018 57.428 56.400 0.018 0.000 0.800 217 E CB -0.015 29.713 29.700 0.047 0.000 0.746 217 E HN 0.275 nan 8.360 nan 0.000 0.452 218 V N -0.094 119.736 119.914 -0.141 0.000 2.346 218 V HA -0.160 3.961 4.120 0.001 0.000 0.244 218 V C 1.726 177.586 176.094 -0.389 0.000 1.037 218 V CA 1.466 63.552 62.300 -0.357 0.000 1.029 218 V CB -0.387 31.034 31.823 -0.671 0.000 0.663 218 V HN 0.275 nan 8.190 nan 0.000 0.454 219 F N 0.526 120.489 119.950 0.022 0.000 2.512 219 F HA 0.391 4.919 4.527 0.001 0.000 0.296 219 F C 1.855 177.669 175.800 0.022 0.000 1.110 219 F CA 0.952 58.964 58.000 0.020 0.000 1.446 219 F CB -0.179 38.833 39.000 0.019 0.000 1.092 219 F HN 0.285 nan 8.300 nan 0.000 0.554 220 G N -0.299 108.593 108.800 0.153 0.000 2.151 220 G HA2 -0.185 3.775 3.960 0.001 0.000 0.140 220 G HA3 -0.185 3.775 3.960 0.001 0.000 0.140 220 G C 0.082 175.037 174.900 0.093 0.000 1.020 220 G CA -0.019 45.143 45.100 0.103 0.000 0.688 220 G HN 0.303 nan 8.290 nan 0.000 0.500 221 S N 0.254 116.015 115.700 0.102 0.000 2.452 221 S HA 0.678 5.149 4.470 0.001 0.000 0.284 221 S C 1.469 176.106 174.600 0.062 0.000 1.171 221 S CA 0.795 59.044 58.200 0.081 0.000 1.064 221 S CB 1.146 64.398 63.200 0.087 0.000 0.967 221 S HN 1.443 nan 8.310 nan 0.000 0.484 222 A N 4.056 126.906 122.820 0.050 0.000 2.169 222 A HA 0.631 4.951 4.320 0.001 0.000 0.212 222 A C 0.902 178.496 177.584 0.017 0.000 1.153 222 A CA 0.696 52.752 52.037 0.032 0.000 0.756 222 A CB -0.235 18.785 19.000 0.032 0.000 0.813 222 A HN 1.193 nan 8.150 nan 0.000 0.471 223 A N -2.223 120.611 122.820 0.023 0.000 2.609 223 A HA 0.713 5.034 4.320 0.001 0.000 0.291 223 A C -0.489 177.101 177.584 0.011 0.000 1.096 223 A CA 0.148 52.177 52.037 -0.014 0.000 0.684 223 A CB 0.972 19.942 19.000 -0.051 0.000 1.282 223 A HN 0.518 nan 8.150 nan 0.000 0.412 224 T N -0.099 114.429 114.554 -0.044 0.000 2.982 224 T HA 0.617 4.967 4.350 0.001 0.000 0.321 224 T C -1.799 172.874 174.700 -0.045 0.000 1.229 224 T CA -0.274 61.851 62.100 0.042 0.000 1.044 224 T CB 0.349 69.253 68.868 0.059 0.000 1.184 224 T HN 0.488 nan 8.240 nan 0.000 0.477 225 F N 2.285 122.255 119.950 0.033 0.000 2.404 225 F HA 0.714 5.242 4.527 0.001 0.000 0.339 225 F C 1.183 176.995 175.800 0.020 0.000 1.105 225 F CA 0.070 58.087 58.000 0.030 0.000 1.087 225 F CB 1.829 40.851 39.000 0.036 0.000 1.143 225 F HN 0.751 nan 8.300 nan 0.000 0.491 226 G N 0.386 109.281 108.800 0.158 0.000 2.714 226 G HA2 0.741 4.702 3.960 0.001 0.000 0.292 226 G HA3 0.741 4.702 3.960 0.001 0.000 0.292 226 G C -1.894 173.044 174.900 0.064 0.000 1.308 226 G CA -0.994 44.159 45.100 0.088 0.000 0.964 226 G HN 0.833 nan 8.290 nan 0.000 0.484 227 A N -0.515 122.318 122.820 0.021 0.000 2.330 227 A HA 0.687 5.008 4.320 0.001 0.000 0.327 227 A C 0.655 178.189 177.584 -0.083 0.000 1.155 227 A CA -0.507 51.521 52.037 -0.015 0.000 0.803 227 A CB 1.695 20.700 19.000 0.008 0.000 1.208 227 A HN 0.749 nan 8.150 nan 0.000 0.477 228 V N 2.270 122.076 119.914 -0.180 0.000 2.339 228 V HA 0.003 4.123 4.120 0.001 0.000 0.234 228 V C 2.078 178.098 176.094 -0.124 0.000 1.053 228 V CA 1.787 63.926 62.300 -0.268 0.000 1.042 228 V CB -0.554 30.843 31.823 -0.711 0.000 0.678 228 V HN 0.952 nan 8.190 nan 0.000 0.475 229 K N -0.018 120.340 120.400 -0.071 0.000 2.367 229 K HA 0.206 4.527 4.320 0.001 0.000 0.198 229 K C 0.330 176.938 176.600 0.013 0.000 1.132 229 K CA 0.157 56.441 56.287 -0.005 0.000 0.941 229 K CB 0.569 33.090 32.500 0.035 0.000 1.052 229 K HN 0.492 nan 8.250 nan 0.000 0.507 230 K N 0.212 120.628 120.400 0.026 0.000 2.422 230 K HA 0.600 4.921 4.320 0.001 0.000 0.251 230 K C -1.115 175.501 176.600 0.026 0.000 0.933 230 K CA -0.857 55.446 56.287 0.027 0.000 0.798 230 K CB 2.319 34.838 32.500 0.033 0.000 1.238 230 K HN -0.114 nan 8.250 nan 0.000 0.428 231 A N 1.218 124.053 122.820 0.025 0.000 2.407 231 A HA 0.229 4.549 4.320 0.001 0.000 0.248 231 A C 0.778 178.378 177.584 0.025 0.000 1.082 231 A CA -0.161 51.895 52.037 0.031 0.000 0.785 231 A CB 0.205 19.225 19.000 0.034 0.000 1.020 231 A HN 0.907 nan 8.150 nan 0.000 0.489 232 S N 0.278 115.993 115.700 0.025 0.000 2.556 232 S HA 0.554 5.024 4.470 0.001 0.000 0.216 232 S C 0.413 175.023 174.600 0.017 0.000 0.970 232 S CA 0.400 58.601 58.200 0.001 0.000 0.912 232 S CB -0.194 62.994 63.200 -0.020 0.000 0.790 232 S HN 1.954 nan 8.310 nan 0.000 0.504 233 A N 1.106 123.949 122.820 0.040 0.000 2.608 233 A HA 0.725 5.046 4.320 0.001 0.000 0.292 233 A C -3.367 174.270 177.584 0.088 0.000 1.066 233 A CA -1.568 50.530 52.037 0.101 0.000 0.676 233 A CB 0.210 19.264 19.000 0.091 0.000 1.277 233 A HN 0.119 nan 8.150 nan 0.000 0.413 234 P HA 0.379 nan 4.420 nan 0.000 0.265 234 P C 1.026 178.356 177.300 0.050 0.000 1.193 234 P CA 2.053 65.200 63.100 0.079 0.000 0.765 234 P CB 0.735 32.494 31.700 0.098 0.000 0.823 235 G N 1.350 110.174 108.800 0.039 0.000 2.176 235 G HA2 -0.244 3.717 3.960 0.001 0.000 0.253 235 G HA3 -0.244 3.717 3.960 0.001 0.000 0.253 235 G C 0.104 175.027 174.900 0.039 0.000 0.979 235 G CA -0.360 44.759 45.100 0.032 0.000 0.641 235 G HN 0.575 nan 8.290 nan 0.000 0.530 236 Q N 0.344 120.173 119.800 0.048 0.000 2.352 236 Q HA 0.583 4.924 4.340 0.001 0.000 0.260 236 Q C 1.057 177.085 176.000 0.047 0.000 0.976 236 Q CA 0.368 56.208 55.803 0.063 0.000 0.881 236 Q CB 1.167 29.953 28.738 0.079 0.000 1.235 236 Q HN 0.793 nan 8.270 nan 0.000 0.419 237 I N -1.914 118.683 120.570 0.046 0.000 2.947 237 I HA 0.516 4.687 4.170 0.001 0.000 0.314 237 I C 0.115 176.248 176.117 0.026 0.000 1.028 237 I CA -1.164 60.155 61.300 0.033 0.000 1.077 237 I CB 1.730 39.748 38.000 0.030 0.000 1.274 237 I HN 0.571 nan 8.210 nan 0.000 0.485 238 S N 2.292 118.001 115.700 0.015 0.000 2.558 238 S HA 0.050 4.521 4.470 0.001 0.000 0.288 238 S C 1.275 175.878 174.600 0.005 0.000 1.318 238 S CA -0.232 57.969 58.200 0.003 0.000 1.056 238 S CB 1.190 64.390 63.200 0.000 0.000 0.853 238 S HN 0.877 nan 8.310 nan 0.000 0.505 239 V N 1.222 121.132 119.914 -0.006 0.000 2.392 239 V HA -0.099 4.022 4.120 0.001 0.000 0.249 239 V C 2.686 178.787 176.094 0.012 0.000 1.059 239 V CA 1.828 64.132 62.300 0.006 0.000 1.051 239 V CB -2.162 29.666 31.823 0.007 0.000 0.658 239 V HN 1.042 nan 8.190 nan 0.000 0.455 240 A N 0.639 123.463 122.820 0.006 0.000 1.902 240 A HA -0.214 4.107 4.320 0.001 0.000 0.217 240 A C 1.961 179.551 177.584 0.010 0.000 1.181 240 A CA 2.043 54.084 52.037 0.007 0.000 0.623 240 A CB -0.793 18.209 19.000 0.004 0.000 0.818 240 A HN 0.562 nan 8.150 nan 0.000 0.443 241 D N -0.609 119.797 120.400 0.012 0.000 2.183 241 D HA -0.083 4.558 4.640 0.001 0.000 0.203 241 D C 1.820 178.132 176.300 0.019 0.000 0.969 241 D CA 0.938 54.947 54.000 0.015 0.000 0.842 241 D CB -0.321 40.488 40.800 0.016 0.000 0.957 241 D HN 0.336 nan 8.370 nan 0.000 0.484 242 L N 1.026 122.262 121.223 0.021 0.000 2.017 242 L HA -0.117 4.223 4.340 0.001 0.000 0.208 242 L C 2.263 179.146 176.870 0.021 0.000 1.073 242 L CA 1.644 56.500 54.840 0.026 0.000 0.745 242 L CB -0.479 41.598 42.059 0.030 0.000 0.894 242 L HN -0.191 nan 8.230 nan 0.000 0.432 243 R N -0.643 119.866 120.500 0.015 0.000 2.083 243 R HA -0.141 4.199 4.340 0.001 0.000 0.237 243 R C 2.151 178.458 176.300 0.013 0.000 1.137 243 R CA 2.332 58.437 56.100 0.009 0.000 0.951 243 R CB -1.176 29.127 30.300 0.005 0.000 0.851 243 R HN 0.445 nan 8.270 nan 0.000 0.434 244 T N -0.004 114.559 114.554 0.015 0.000 2.635 244 T HA -0.163 4.188 4.350 0.001 0.000 0.267 244 T C 1.789 176.503 174.700 0.024 0.000 1.040 244 T CA 1.926 64.037 62.100 0.018 0.000 1.156 244 T CB -0.402 68.476 68.868 0.016 0.000 0.863 244 T HN 0.064 nan 8.240 nan 0.000 0.430 245 V N 1.363 121.292 119.914 0.026 0.000 2.358 245 V HA -0.093 4.027 4.120 0.001 0.000 0.246 245 V C 2.528 178.644 176.094 0.038 0.000 1.047 245 V CA 1.387 63.706 62.300 0.032 0.000 1.035 245 V CB -0.736 31.108 31.823 0.034 0.000 0.658 245 V HN 0.431 nan 8.190 nan 0.000 0.452 246 L N -0.182 121.061 121.223 0.034 0.000 2.042 246 L HA -0.200 4.140 4.340 0.001 0.000 0.210 246 L C 2.630 179.534 176.870 0.056 0.000 1.076 246 L CA 2.016 56.877 54.840 0.035 0.000 0.749 246 L CB -1.002 41.062 42.059 0.009 0.000 0.893 246 L HN 0.373 nan 8.230 nan 0.000 0.432 247 T N 0.036 114.619 114.554 0.048 0.000 2.777 247 T HA -0.121 4.229 4.350 0.001 0.000 0.266 247 T C 1.919 176.668 174.700 0.082 0.000 1.040 247 T CA 1.215 63.359 62.100 0.074 0.000 1.141 247 T CB -0.169 68.726 68.868 0.045 0.000 0.868 247 T HN 0.180 nan 8.240 nan 0.000 0.444 248 I N 0.782 121.383 120.570 0.052 0.000 2.208 248 I HA -0.145 4.026 4.170 0.001 0.000 0.245 248 I C 2.193 178.334 176.117 0.040 0.000 1.097 248 I CA 1.271 62.594 61.300 0.038 0.000 1.363 248 I CB -0.335 37.682 38.000 0.028 0.000 1.051 248 I HN 0.200 nan 8.210 nan 0.000 0.413 249 L N -0.526 120.729 121.223 0.054 0.000 2.156 249 L HA -0.213 4.128 4.340 0.001 0.000 0.208 249 L C 2.606 179.516 176.870 0.067 0.000 1.095 249 L CA 1.084 55.953 54.840 0.048 0.000 0.770 249 L CB -0.746 41.343 42.059 0.050 0.000 0.914 249 L HN 0.324 nan 8.230 nan 0.000 0.439 250 H N 0.293 119.357 119.070 -0.009 0.000 2.462 250 H HA -0.092 4.465 4.556 0.001 0.000 0.292 250 H C 1.855 177.175 175.328 -0.014 0.000 1.049 250 H CA 1.384 57.424 56.048 -0.013 0.000 1.334 250 H CB 0.285 30.041 29.762 -0.009 0.000 1.404 250 H HN 0.328 nan 8.280 nan 0.000 0.544 251 Q N -0.381 119.387 119.800 -0.053 0.000 2.247 251 Q HA 0.345 4.685 4.340 0.001 0.000 0.211 251 Q C 0.495 176.455 176.000 -0.066 0.000 0.861 251 Q CA 0.044 55.788 55.803 -0.098 0.000 0.949 251 Q CB 1.106 29.826 28.738 -0.030 0.000 1.115 251 Q HN 0.402 nan 8.270 nan 0.000 0.507 252 A N 0.000 122.792 122.820 -0.046 0.000 2.254 252 A HA 0.000 4.321 4.320 0.001 0.000 0.244 252 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 252 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486