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 1q1g_1_E DATA FIRST_RESID 3 DATA SEQUENCE NLLRHLKISK EQITPVVLVV GDPGRVDKIK VVCDSYVDLA YNREYKSVEC DATA SEQUENCE HYKGQKFLCV SHGVGSAGCA VCFEELCQNG AKVIIRAGSC GSLQPDLIKR DATA SEQUENCE GDICICNAAV REDRVSHLLI HGDFPAVGDF DVYDTLNKCA QELNVPVFNG DATA SEQUENCE ISVSSDMYYP NKIIPSRLED YSKANAAVVE MELATLMVIG TLRKVKTGGI DATA SEQUENCE LIVDGCPFKW DEGDFDNNLV PHQLENMIKI ALGACAKLAT KYA 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.502 175.510 -0.014 0.000 1.280 3 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 3 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 4 L N 0.669 121.879 121.223 -0.022 0.000 2.301 4 L HA 0.596 4.936 4.340 -0.000 0.000 0.264 4 L C 0.036 176.881 176.870 -0.042 0.000 1.016 4 L CA -1.014 53.812 54.840 -0.023 0.000 0.821 4 L CB 1.545 43.594 42.059 -0.017 0.000 1.346 4 L HN 0.296 nan 8.230 nan 0.000 0.429 5 L N 1.356 122.554 121.223 -0.041 0.000 2.453 5 L HA 0.164 4.504 4.340 -0.000 0.000 0.272 5 L C 1.616 178.417 176.870 -0.116 0.000 1.182 5 L CA 0.097 54.898 54.840 -0.065 0.000 0.858 5 L CB 0.432 42.462 42.059 -0.048 0.000 1.120 5 L HN 0.700 nan 8.230 nan 0.000 0.474 6 R N 1.361 121.744 120.500 -0.195 0.000 2.113 6 R HA -0.192 4.148 4.340 -0.000 0.000 0.244 6 R C 1.448 177.421 176.300 -0.544 0.000 1.142 6 R CA 1.819 57.680 56.100 -0.398 0.000 0.953 6 R CB 0.047 30.018 30.300 -0.548 0.000 0.860 6 R HN 0.679 nan 8.270 nan 0.000 0.438 7 H N -1.467 117.573 119.070 -0.049 0.000 2.855 7 H HA 0.117 4.673 4.556 -0.000 0.000 0.259 7 H C 1.872 177.168 175.328 -0.054 0.000 0.972 7 H CA 0.255 56.276 56.048 -0.044 0.000 1.213 7 H CB 0.428 30.138 29.762 -0.087 0.000 1.451 7 H HN 0.191 nan 8.280 nan 0.000 0.484 8 L N 0.638 121.844 121.223 -0.029 0.000 2.341 8 L HA -0.028 4.312 4.340 -0.000 0.000 0.214 8 L C 0.544 177.449 176.870 0.058 0.000 1.115 8 L CA 0.443 55.283 54.840 -0.000 0.000 0.820 8 L CB 0.020 42.057 42.059 -0.037 0.000 0.944 8 L HN 0.010 nan 8.230 nan 0.000 0.452 9 K N 0.996 121.411 120.400 0.024 0.000 3.117 9 K HA -0.171 4.149 4.320 -0.000 0.000 0.269 9 K C -0.311 176.307 176.600 0.031 0.000 1.098 9 K CA 0.892 57.195 56.287 0.027 0.000 0.785 9 K CB -2.339 30.196 32.500 0.058 0.000 1.242 9 K HN 0.569 nan 8.250 nan 0.000 0.491 10 I N -3.122 117.459 120.570 0.020 0.000 3.002 10 I HA 0.580 4.750 4.170 -0.000 0.000 0.310 10 I C 0.623 176.745 176.117 0.009 0.000 1.087 10 I CA -1.031 60.282 61.300 0.023 0.000 1.017 10 I CB 2.319 40.338 38.000 0.032 0.000 1.226 10 I HN 0.053 nan 8.210 nan 0.000 0.443 11 S N 1.804 117.510 115.700 0.011 0.000 2.672 11 S HA 0.319 4.789 4.470 -0.000 0.000 0.276 11 S C 0.761 175.363 174.600 0.004 0.000 1.207 11 S CA -0.620 57.582 58.200 0.004 0.000 1.002 11 S CB 1.820 65.024 63.200 0.007 0.000 0.998 11 S HN 0.903 nan 8.310 nan 0.000 0.542 12 K N 0.413 120.813 120.400 0.000 0.000 2.152 12 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 12 K C 1.250 177.852 176.600 0.004 0.000 1.048 12 K CA 1.754 58.041 56.287 0.000 0.000 0.933 12 K CB -0.252 32.247 32.500 -0.002 0.000 0.721 12 K HN 0.701 nan 8.250 nan 0.000 0.447 13 E N 0.448 120.652 120.200 0.006 0.000 2.347 13 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 13 E C 1.472 178.080 176.600 0.012 0.000 1.008 13 E CA 0.860 57.265 56.400 0.009 0.000 0.852 13 E CB 0.130 29.836 29.700 0.010 0.000 0.783 13 E HN 0.386 nan 8.360 nan 0.000 0.505 14 Q N -0.275 119.533 119.800 0.014 0.000 2.425 14 Q HA 0.154 4.494 4.340 -0.000 0.000 0.204 14 Q C -0.009 176.001 176.000 0.016 0.000 0.933 14 Q CA 0.050 55.864 55.803 0.018 0.000 0.939 14 Q CB 0.404 29.157 28.738 0.024 0.000 1.044 14 Q HN 0.294 nan 8.270 nan 0.000 0.513 15 I N 2.195 122.771 120.570 0.010 0.000 2.371 15 I HA 0.044 4.214 4.170 -0.000 0.000 0.290 15 I C 0.684 176.800 176.117 -0.003 0.000 1.028 15 I CA -0.353 60.952 61.300 0.007 0.000 1.345 15 I CB 1.115 39.115 38.000 0.001 0.000 1.407 15 I HN 0.046 nan 8.210 nan 0.000 0.501 16 T N 3.925 118.479 114.554 -0.001 0.000 2.847 16 T HA 0.303 4.653 4.350 -0.000 0.000 0.279 16 T C -1.538 173.128 174.700 -0.057 0.000 0.984 16 T CA -1.633 60.461 62.100 -0.010 0.000 0.988 16 T CB 1.286 70.166 68.868 0.021 0.000 1.040 16 T HN 0.394 nan 8.240 nan 0.000 0.528 17 P HA 0.045 nan 4.420 nan 0.000 0.219 17 P C 0.152 177.258 177.300 -0.323 0.000 1.150 17 P CA 0.429 63.348 63.100 -0.302 0.000 0.814 17 P CB 0.030 31.431 31.700 -0.498 0.000 0.787 18 V N 0.936 120.748 119.914 -0.170 0.000 2.459 18 V HA 0.311 4.431 4.120 -0.000 0.000 0.295 18 V C 0.103 176.190 176.094 -0.012 0.000 1.029 18 V CA -0.710 61.518 62.300 -0.121 0.000 0.874 18 V CB 2.364 34.128 31.823 -0.098 0.000 0.985 18 V HN -0.250 nan 8.190 nan 0.000 0.438 19 V N 5.462 125.352 119.914 -0.040 0.000 2.709 19 V HA 0.495 4.615 4.120 -0.000 0.000 0.308 19 V C -0.776 175.317 176.094 -0.001 0.000 1.062 19 V CA -0.683 61.633 62.300 0.026 0.000 0.901 19 V CB 2.014 33.852 31.823 0.025 0.000 1.003 19 V HN 0.675 nan 8.190 nan 0.000 0.425 20 L N 6.804 128.065 121.223 0.063 0.000 2.280 20 L HA 0.771 5.111 4.340 -0.000 0.000 0.287 20 L C -0.311 176.611 176.870 0.086 0.000 1.023 20 L CA -0.116 54.745 54.840 0.036 0.000 0.819 20 L CB 1.509 43.602 42.059 0.057 0.000 1.212 20 L HN 0.599 nan 8.230 nan 0.000 0.420 21 V N 4.489 124.469 119.914 0.109 0.000 2.581 21 V HA 0.939 5.059 4.120 -0.000 0.000 0.303 21 V C -0.309 175.889 176.094 0.173 0.000 1.041 21 V CA -0.426 62.003 62.300 0.215 0.000 0.907 21 V CB 1.444 33.541 31.823 0.457 0.000 0.994 21 V HN 0.734 nan 8.190 nan 0.000 0.442 22 V N 1.069 120.989 119.914 0.009 0.000 3.102 22 V HA 0.922 5.042 4.120 -0.000 0.000 0.312 22 V C 0.961 176.691 176.094 -0.606 0.000 1.135 22 V CA 0.189 62.404 62.300 -0.141 0.000 1.022 22 V CB 1.312 33.080 31.823 -0.092 0.000 1.056 22 V HN 1.032 nan 8.190 nan 0.000 0.436 23 G N 0.081 108.569 108.800 -0.520 0.000 2.404 23 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.213 23 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.213 23 G C 0.371 175.094 174.900 -0.294 0.000 1.189 23 G CA 0.932 45.692 45.100 -0.566 0.000 0.796 23 G HN 0.841 nan 8.290 nan 0.000 0.532 24 D N 0.932 121.226 120.400 -0.178 0.000 2.325 24 D HA 0.195 4.835 4.640 -0.000 0.000 0.251 24 D C -0.849 175.372 176.300 -0.132 0.000 1.196 24 D CA -2.406 51.520 54.000 -0.124 0.000 0.866 24 D CB 1.941 42.690 40.800 -0.085 0.000 1.101 24 D HN 0.040 nan 8.370 nan 0.000 0.476 25 P HA -0.117 nan 4.420 nan 0.000 0.218 25 P C 1.282 178.461 177.300 -0.202 0.000 1.148 25 P CA 0.968 63.964 63.100 -0.173 0.000 0.822 25 P CB 0.154 31.786 31.700 -0.114 0.000 0.784 26 G N -0.008 108.713 108.800 -0.130 0.000 2.471 26 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 26 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 26 G C 1.874 176.703 174.900 -0.118 0.000 1.125 26 G CA 0.313 45.344 45.100 -0.116 0.000 0.775 26 G HN 0.217 nan 8.290 nan 0.000 0.548 27 R N 0.729 121.161 120.500 -0.115 0.000 2.115 27 R HA -0.019 4.321 4.340 -0.000 0.000 0.226 27 R C 2.602 178.832 176.300 -0.118 0.000 1.100 27 R CA 1.506 57.544 56.100 -0.103 0.000 0.980 27 R CB -0.826 29.420 30.300 -0.091 0.000 0.875 27 R HN 0.345 nan 8.270 nan 0.000 0.445 28 V N -0.547 119.282 119.914 -0.142 0.000 2.626 28 V HA -0.110 4.010 4.120 -0.000 0.000 0.252 28 V C 1.095 177.073 176.094 -0.193 0.000 1.067 28 V CA 2.217 64.428 62.300 -0.148 0.000 1.081 28 V CB -0.330 31.404 31.823 -0.148 0.000 0.686 28 V HN 0.163 nan 8.190 nan 0.000 0.468 29 D N 0.613 120.890 120.400 -0.206 0.000 2.183 29 D HA -0.063 4.577 4.640 -0.000 0.000 0.203 29 D C 2.175 178.362 176.300 -0.188 0.000 0.969 29 D CA 1.332 55.193 54.000 -0.232 0.000 0.842 29 D CB -0.102 40.583 40.800 -0.192 0.000 0.957 29 D HN 0.546 nan 8.370 nan 0.000 0.484 30 K N 0.069 120.387 120.400 -0.137 0.000 2.296 30 K HA 0.078 4.398 4.320 -0.000 0.000 0.200 30 K C 2.049 178.588 176.600 -0.102 0.000 1.048 30 K CA 0.333 56.558 56.287 -0.102 0.000 0.966 30 K CB 0.476 32.929 32.500 -0.079 0.000 0.754 30 K HN 0.161 nan 8.250 nan 0.000 0.466 31 I N 1.579 122.077 120.570 -0.119 0.000 2.429 31 I HA -0.211 3.959 4.170 -0.000 0.000 0.247 31 I C 2.294 178.337 176.117 -0.123 0.000 1.099 31 I CA 0.789 62.025 61.300 -0.107 0.000 1.422 31 I CB -0.114 37.832 38.000 -0.089 0.000 1.112 31 I HN 0.103 nan 8.210 nan 0.000 0.430 32 K N 1.119 121.408 120.400 -0.185 0.000 2.160 32 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 32 K C 1.745 178.271 176.600 -0.125 0.000 1.047 32 K CA 1.489 57.640 56.287 -0.228 0.000 0.930 32 K CB -0.682 31.480 32.500 -0.563 0.000 0.720 32 K HN 0.135 nan 8.250 nan 0.000 0.450 33 V N 2.172 122.008 119.914 -0.130 0.000 2.913 33 V HA -0.142 3.978 4.120 -0.000 0.000 0.260 33 V C 2.195 178.310 176.094 0.035 0.000 1.098 33 V CA 1.429 63.728 62.300 -0.002 0.000 1.121 33 V CB 0.184 31.992 31.823 -0.024 0.000 0.714 33 V HN 0.489 nan 8.190 nan 0.000 0.487 34 V N -4.150 115.763 119.914 -0.002 0.000 3.649 34 V HA 0.186 4.306 4.120 -0.000 0.000 0.275 34 V C 0.958 177.086 176.094 0.057 0.000 1.281 34 V CA -0.494 61.816 62.300 0.016 0.000 1.143 34 V CB -1.105 30.700 31.823 -0.030 0.000 0.892 34 V HN 0.420 nan 8.190 nan 0.000 0.441 35 C N 1.464 120.804 119.300 0.067 0.000 2.403 35 C HA 0.357 4.817 4.460 -0.000 0.000 0.361 35 C C 1.909 177.027 174.990 0.212 0.000 1.274 35 C CA -0.090 59.029 59.018 0.167 0.000 2.433 35 C CB 1.196 28.991 27.740 0.092 0.000 2.323 35 C HN 0.534 nan 8.230 nan 0.000 0.614 36 D N 0.605 121.153 120.400 0.247 0.000 2.092 36 D HA -0.050 4.590 4.640 -0.000 0.000 0.193 36 D C 0.929 177.271 176.300 0.071 0.000 0.994 36 D CA 1.945 56.027 54.000 0.137 0.000 0.828 36 D CB -0.081 40.785 40.800 0.109 0.000 0.963 36 D HN 0.743 nan 8.370 nan 0.000 0.450 37 S N -1.672 114.068 115.700 0.066 0.000 2.643 37 S HA 0.585 5.055 4.470 -0.000 0.000 0.270 37 S C -1.311 173.305 174.600 0.026 0.000 1.166 37 S CA -1.015 57.137 58.200 -0.079 0.000 0.815 37 S CB 1.904 64.939 63.200 -0.276 0.000 1.139 37 S HN 0.282 nan 8.310 nan 0.000 0.472 38 Y N -2.229 118.011 120.300 -0.100 0.000 2.689 38 Y HA 0.840 5.389 4.550 -0.000 0.000 0.333 38 Y C -1.975 173.900 175.900 -0.043 0.000 1.208 38 Y CA -1.435 56.657 58.100 -0.013 0.000 1.055 38 Y CB 0.907 39.361 38.460 -0.010 0.000 1.304 38 Y HN 0.599 nan 8.280 nan 0.000 0.455 39 V N 2.547 122.611 119.914 0.250 0.000 2.488 39 V HA 0.266 4.386 4.120 -0.000 0.000 0.293 39 V C -1.192 175.032 176.094 0.218 0.000 1.027 39 V CA -0.878 61.511 62.300 0.148 0.000 0.862 39 V CB 1.341 33.219 31.823 0.092 0.000 1.008 39 V HN 0.774 nan 8.190 nan 0.000 0.428 40 D N 4.222 124.764 120.400 0.237 0.000 2.425 40 D HA 0.263 4.903 4.640 -0.000 0.000 0.247 40 D C 0.799 177.159 176.300 0.101 0.000 1.147 40 D CA 0.139 54.230 54.000 0.152 0.000 0.879 40 D CB 2.122 43.006 40.800 0.140 0.000 1.179 40 D HN 0.349 nan 8.370 nan 0.000 0.456 41 L N 0.570 121.842 121.223 0.081 0.000 2.433 41 L HA 0.400 4.740 4.340 -0.000 0.000 0.200 41 L C 0.895 177.812 176.870 0.079 0.000 1.059 41 L CA 0.247 55.131 54.840 0.072 0.000 0.835 41 L CB 0.030 42.127 42.059 0.064 0.000 1.076 41 L HN 0.416 nan 8.230 nan 0.000 0.481 42 A N -1.241 121.635 122.820 0.094 0.000 2.586 42 A HA 0.536 4.856 4.320 -0.000 0.000 0.291 42 A C -2.165 175.544 177.584 0.207 0.000 1.062 42 A CA -0.308 51.807 52.037 0.131 0.000 0.666 42 A CB 1.000 20.068 19.000 0.112 0.000 1.281 42 A HN 0.132 nan 8.150 nan 0.000 0.421 43 Y N 1.858 122.191 120.300 0.055 0.000 2.325 43 Y HA 0.439 4.989 4.550 0.000 0.000 0.336 43 Y C -0.919 175.019 175.900 0.063 0.000 1.130 43 Y CA -0.503 57.630 58.100 0.055 0.000 1.264 43 Y CB 0.892 39.369 38.460 0.029 0.000 1.128 43 Y HN 0.862 nan 8.280 nan 0.000 0.469 44 N N 6.102 124.969 118.700 0.278 0.000 2.314 44 N HA 0.493 5.233 4.740 -0.000 0.000 0.294 44 N C -0.372 175.208 175.510 0.117 0.000 1.029 44 N CA -0.107 53.014 53.050 0.118 0.000 0.845 44 N CB 1.433 40.030 38.487 0.182 0.000 1.321 44 N HN 0.912 nan 8.380 nan 0.000 0.481 45 R N 0.198 120.665 120.500 -0.054 0.000 3.835 45 R HA -0.229 4.111 4.340 -0.000 0.000 0.455 45 R C 0.532 176.746 176.300 -0.144 0.000 0.241 45 R CA 2.090 58.126 56.100 -0.108 0.000 1.439 45 R CB -0.944 29.326 30.300 -0.049 0.000 0.987 45 R HN 0.786 nan 8.270 nan 0.000 0.570 46 E N 1.632 121.644 120.200 -0.314 0.000 2.465 46 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 46 E C -0.373 176.118 176.600 -0.182 0.000 1.053 46 E CA 0.620 56.883 56.400 -0.228 0.000 0.869 46 E CB 0.150 29.640 29.700 -0.350 0.000 0.977 46 E HN 0.518 nan 8.360 nan 0.000 0.483 47 Y N 2.000 122.413 120.300 0.188 0.000 2.518 47 Y HA 0.307 4.857 4.550 -0.000 0.000 0.344 47 Y C 0.344 176.364 175.900 0.201 0.000 0.982 47 Y CA -0.809 57.381 58.100 0.149 0.000 1.234 47 Y CB 0.886 39.416 38.460 0.116 0.000 1.114 47 Y HN -0.153 nan 8.280 nan 0.000 0.515 48 K N 2.264 122.760 120.400 0.161 0.000 2.206 48 K HA 0.582 4.902 4.320 -0.000 0.000 0.264 48 K C -0.932 175.669 176.600 0.001 0.000 0.967 48 K CA -0.418 55.842 56.287 -0.045 0.000 0.844 48 K CB 0.890 33.062 32.500 -0.547 0.000 1.099 48 K HN 0.482 nan 8.250 nan 0.000 0.441 49 S N 2.485 118.205 115.700 0.034 0.000 2.473 49 S HA 0.519 4.989 4.470 -0.000 0.000 0.307 49 S C -1.248 173.363 174.600 0.019 0.000 1.094 49 S CA -0.774 57.450 58.200 0.039 0.000 1.070 49 S CB 1.737 64.979 63.200 0.070 0.000 1.019 49 S HN 0.389 nan 8.310 nan 0.000 0.480 50 V N 2.505 122.424 119.914 0.008 0.000 2.686 50 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 50 V C -0.262 175.853 176.094 0.035 0.000 1.065 50 V CA -0.843 61.468 62.300 0.019 0.000 0.894 50 V CB 1.976 33.764 31.823 -0.059 0.000 1.004 50 V HN 0.899 nan 8.190 nan 0.000 0.424 51 E N 2.785 123.030 120.200 0.075 0.000 2.194 51 E HA 0.351 4.701 4.350 -0.000 0.000 0.284 51 E C -1.029 175.603 176.600 0.053 0.000 1.035 51 E CA -0.346 56.076 56.400 0.037 0.000 0.836 51 E CB 0.922 30.664 29.700 0.070 0.000 1.070 51 E HN 0.786 nan 8.360 nan 0.000 0.401 52 C N 4.022 123.219 119.300 -0.172 0.000 2.366 52 C HA 0.436 4.896 4.460 -0.000 0.000 0.345 52 C C -0.661 174.077 174.990 -0.420 0.000 1.209 52 C CA -0.691 58.187 59.018 -0.234 0.000 2.050 52 C CB 0.129 27.589 27.740 -0.466 0.000 2.359 52 C HN 0.755 nan 8.230 nan 0.000 0.527 53 H N 0.969 119.907 119.070 -0.220 0.000 2.646 53 H HA 0.566 5.122 4.556 -0.000 0.000 0.328 53 H C -1.048 174.292 175.328 0.021 0.000 0.998 53 H CA -0.102 55.871 56.048 -0.125 0.000 1.225 53 H CB 0.749 30.481 29.762 -0.049 0.000 1.457 53 H HN 0.672 nan 8.280 nan 0.000 0.505 54 Y N 1.668 121.936 120.300 -0.053 0.000 2.479 54 Y HA 0.208 4.758 4.550 -0.000 0.000 0.338 54 Y C -0.336 175.634 175.900 0.118 0.000 1.055 54 Y CA -1.445 56.695 58.100 0.067 0.000 1.023 54 Y CB 1.201 39.749 38.460 0.146 0.000 1.287 54 Y HN 0.675 nan 8.280 nan 0.000 0.447 55 K N 4.367 124.531 120.400 -0.394 0.000 3.078 55 K HA -0.243 4.077 4.320 -0.000 0.000 0.261 55 K C 0.862 177.413 176.600 -0.081 0.000 0.947 55 K CA 1.205 57.306 56.287 -0.310 0.000 0.702 55 K CB -1.615 30.631 32.500 -0.423 0.000 1.318 55 K HN 1.430 nan 8.250 nan 0.000 0.473 56 G N -0.898 107.889 108.800 -0.022 0.000 2.179 56 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 56 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 56 G C -0.066 174.861 174.900 0.046 0.000 0.977 56 G CA 0.672 45.782 45.100 0.017 0.000 0.641 56 G HN 0.336 nan 8.290 nan 0.000 0.533 57 Q N -0.429 119.418 119.800 0.077 0.000 2.445 57 Q HA 0.708 5.048 4.340 -0.000 0.000 0.281 57 Q C -0.215 175.775 176.000 -0.017 0.000 1.101 57 Q CA -0.510 55.354 55.803 0.101 0.000 0.833 57 Q CB 1.559 30.436 28.738 0.232 0.000 1.416 57 Q HN 0.436 nan 8.270 nan 0.000 0.451 58 K N 1.062 121.429 120.400 -0.055 0.000 2.397 58 K HA 0.693 5.013 4.320 -0.000 0.000 0.253 58 K C -1.009 175.555 176.600 -0.060 0.000 0.932 58 K CA -0.492 55.607 56.287 -0.313 0.000 0.795 58 K CB 1.470 33.744 32.500 -0.378 0.000 1.159 58 K HN 0.516 nan 8.250 nan 0.000 0.424 59 F N -0.289 119.602 119.950 -0.097 0.000 2.665 59 F HA 0.462 4.989 4.527 -0.000 0.000 0.308 59 F C -1.314 174.466 175.800 -0.034 0.000 1.112 59 F CA -1.456 56.512 58.000 -0.053 0.000 0.972 59 F CB 0.679 39.662 39.000 -0.029 0.000 1.295 59 F HN 0.170 nan 8.300 nan 0.000 0.440 60 L N 2.044 123.371 121.223 0.174 0.000 2.418 60 L HA 0.529 4.869 4.340 -0.000 0.000 0.265 60 L C -0.236 176.742 176.870 0.180 0.000 1.143 60 L CA -0.787 54.117 54.840 0.108 0.000 0.809 60 L CB 1.378 43.484 42.059 0.078 0.000 1.124 60 L HN 0.926 nan 8.230 nan 0.000 0.456 61 C N 3.148 122.511 119.300 0.104 0.000 2.340 61 C HA 0.770 5.230 4.460 -0.000 0.000 0.323 61 C C -0.364 174.660 174.990 0.056 0.000 1.260 61 C CA -0.296 58.778 59.018 0.093 0.000 1.464 61 C CB 0.610 28.379 27.740 0.048 0.000 2.156 61 C HN 0.551 nan 8.230 nan 0.000 0.476 62 V N 6.177 126.139 119.914 0.079 0.000 2.638 62 V HA 0.565 4.685 4.120 -0.000 0.000 0.306 62 V C 0.152 176.301 176.094 0.093 0.000 1.052 62 V CA -0.374 61.981 62.300 0.093 0.000 0.885 62 V CB 2.197 34.102 31.823 0.138 0.000 0.999 62 V HN 0.978 nan 8.190 nan 0.000 0.424 63 S N 2.314 118.045 115.700 0.051 0.000 2.562 63 S HA 0.381 4.851 4.470 -0.000 0.000 0.275 63 S C 0.593 175.264 174.600 0.117 0.000 1.281 63 S CA -0.339 57.842 58.200 -0.032 0.000 1.045 63 S CB 0.500 63.644 63.200 -0.092 0.000 0.962 63 S HN 1.008 nan 8.310 nan 0.000 0.503 64 H N 0.808 119.966 119.070 0.146 0.000 2.827 64 H HA 0.412 4.968 4.556 -0.000 0.000 0.269 64 H C 0.938 176.278 175.328 0.020 0.000 1.031 64 H CA -0.306 55.835 56.048 0.154 0.000 1.202 64 H CB -0.328 29.438 29.762 0.006 0.000 1.511 64 H HN 1.082 nan 8.280 nan 0.000 0.517 65 G N 1.230 110.009 108.800 -0.034 0.000 2.828 65 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.463 65 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.463 65 G C -0.712 174.239 174.900 0.084 0.000 1.394 65 G CA -0.272 44.796 45.100 -0.054 0.000 0.862 65 G HN 0.276 nan 8.290 nan 0.000 0.540 66 V N 1.686 121.600 119.914 -0.000 0.000 2.498 66 V HA 0.689 4.809 4.120 -0.000 0.000 0.279 66 V C 1.228 177.327 176.094 0.009 0.000 1.048 66 V CA 1.442 63.749 62.300 0.012 0.000 0.967 66 V CB 0.392 32.180 31.823 -0.058 0.000 0.988 66 V HN 2.751 nan 8.190 nan 0.000 0.473 67 G N 3.773 112.589 108.800 0.025 0.000 2.788 67 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.686 67 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.686 67 G C 0.503 175.391 174.900 -0.020 0.000 1.147 67 G CA -0.058 45.046 45.100 0.008 0.000 0.755 67 G HN 1.216 nan 8.290 nan 0.000 0.634 68 S N 0.638 116.331 115.700 -0.011 0.000 2.368 68 S HA 0.078 4.548 4.470 -0.000 0.000 0.225 68 S C 2.760 177.331 174.600 -0.047 0.000 1.030 68 S CA 2.098 60.282 58.200 -0.027 0.000 0.999 68 S CB -0.400 62.812 63.200 0.021 0.000 0.844 68 S HN 2.261 nan 8.310 nan 0.000 0.459 69 A N 2.082 124.889 122.820 -0.022 0.000 1.902 69 A HA 0.201 4.521 4.320 -0.000 0.000 0.217 69 A C 2.419 179.979 177.584 -0.040 0.000 1.181 69 A CA 1.643 53.667 52.037 -0.023 0.000 0.623 69 A CB -1.758 17.236 19.000 -0.008 0.000 0.818 69 A HN 0.651 nan 8.150 nan 0.000 0.443 70 G N -0.402 108.378 108.800 -0.034 0.000 2.402 70 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 70 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 70 G C 1.782 176.673 174.900 -0.015 0.000 1.162 70 G CA 1.570 46.673 45.100 0.005 0.000 0.777 70 G HN 0.997 nan 8.290 nan 0.000 0.539 71 C N 0.214 119.400 119.300 -0.189 0.000 2.448 71 C HA 0.490 4.950 4.460 -0.000 0.000 0.280 71 C C 3.154 177.652 174.990 -0.821 0.000 1.398 71 C CA 0.560 59.220 59.018 -0.596 0.000 1.774 71 C CB -1.005 26.144 27.740 -0.984 0.000 1.888 71 C HN 0.481 nan 8.230 nan 0.000 0.519 72 A N 1.331 123.927 122.820 -0.374 0.000 1.933 72 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 72 A C 2.423 179.938 177.584 -0.114 0.000 1.175 72 A CA 2.121 54.059 52.037 -0.164 0.000 0.628 72 A CB -0.834 18.139 19.000 -0.046 0.000 0.814 72 A HN 0.509 nan 8.150 nan 0.000 0.444 73 V N -0.872 118.967 119.914 -0.125 0.000 2.287 73 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 73 V C 2.726 178.717 176.094 -0.171 0.000 1.053 73 V CA 2.036 64.272 62.300 -0.106 0.000 1.027 73 V CB -1.187 30.574 31.823 -0.103 0.000 0.646 73 V HN 0.828 nan 8.190 nan 0.000 0.447 74 C N -0.094 119.035 119.300 -0.285 0.000 2.436 74 C HA -0.192 4.268 4.460 -0.000 0.000 0.277 74 C C 2.611 177.628 174.990 0.045 0.000 1.241 74 C CA 1.199 60.070 59.018 -0.246 0.000 1.721 74 C CB -1.284 26.354 27.740 -0.171 0.000 2.043 74 C HN 0.580 nan 8.230 nan 0.000 0.472 75 F N 0.746 120.680 119.950 -0.025 0.000 2.126 75 F HA -0.125 4.402 4.527 0.000 0.000 0.299 75 F C 2.765 178.548 175.800 -0.028 0.000 1.096 75 F CA 1.252 59.238 58.000 -0.022 0.000 1.255 75 F CB -0.465 38.519 39.000 -0.028 0.000 0.997 75 F HN 0.311 nan 8.300 nan 0.000 0.479 76 E N 0.762 121.051 120.200 0.148 0.000 2.072 76 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 76 E C 1.949 178.573 176.600 0.040 0.000 0.985 76 E CA 1.081 57.524 56.400 0.072 0.000 0.801 76 E CB -0.397 29.326 29.700 0.038 0.000 0.750 76 E HN 0.567 nan 8.360 nan 0.000 0.452 77 E N 0.537 120.749 120.200 0.020 0.000 2.110 77 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 77 E C 2.329 178.936 176.600 0.011 0.000 0.988 77 E CA 0.619 57.018 56.400 -0.001 0.000 0.804 77 E CB -0.057 29.620 29.700 -0.038 0.000 0.745 77 E HN 0.202 nan 8.360 nan 0.000 0.458 78 L N 0.123 121.370 121.223 0.038 0.000 2.044 78 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 78 L C 2.637 179.516 176.870 0.016 0.000 1.075 78 L CA 0.742 55.603 54.840 0.035 0.000 0.747 78 L CB -0.345 41.756 42.059 0.069 0.000 0.903 78 L HN 0.272 nan 8.230 nan 0.000 0.435 79 C N -0.480 118.835 119.300 0.025 0.000 2.425 79 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 79 C C 2.628 177.619 174.990 0.002 0.000 1.280 79 C CA 0.587 59.607 59.018 0.005 0.000 1.744 79 C CB -0.829 26.917 27.740 0.011 0.000 1.989 79 C HN 0.521 nan 8.230 nan 0.000 0.491 80 Q N 0.285 120.089 119.800 0.006 0.000 2.444 80 Q HA 0.061 4.401 4.340 -0.000 0.000 0.206 80 Q C 0.471 176.470 176.000 -0.002 0.000 0.948 80 Q CA 0.489 56.293 55.803 0.001 0.000 0.946 80 Q CB 0.009 28.748 28.738 0.002 0.000 1.027 80 Q HN 0.684 nan 8.270 nan 0.000 0.513 81 N N -0.861 117.837 118.700 -0.003 0.000 2.433 81 N HA 0.148 4.888 4.740 -0.000 0.000 0.270 81 N C 0.271 175.776 175.510 -0.008 0.000 1.354 81 N CA 0.609 53.656 53.050 -0.005 0.000 0.889 81 N CB 1.794 40.278 38.487 -0.005 0.000 1.285 81 N HN 0.305 nan 8.380 nan 0.000 0.503 82 G N 0.344 109.136 108.800 -0.013 0.000 2.278 82 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.210 82 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.210 82 G C 0.334 175.203 174.900 -0.052 0.000 1.000 82 G CA -0.101 44.985 45.100 -0.023 0.000 0.635 82 G HN 0.536 nan 8.290 nan 0.000 0.495 83 A N 0.335 123.124 122.820 -0.051 0.000 2.531 83 A HA 0.576 4.896 4.320 -0.000 0.000 0.236 83 A C 1.296 178.810 177.584 -0.116 0.000 1.062 83 A CA 1.312 53.297 52.037 -0.086 0.000 0.760 83 A CB 0.388 19.355 19.000 -0.056 0.000 0.995 83 A HN 0.230 nan 8.150 nan 0.000 0.501 84 K N 0.681 120.957 120.400 -0.207 0.000 2.435 84 K HA 0.273 4.593 4.320 -0.000 0.000 0.199 84 K C -0.558 175.942 176.600 -0.167 0.000 1.153 84 K CA 0.567 56.728 56.287 -0.211 0.000 0.974 84 K CB 0.841 33.077 32.500 -0.439 0.000 0.997 84 K HN 0.453 nan 8.250 nan 0.000 0.547 85 V N 2.381 122.175 119.914 -0.201 0.000 2.623 85 V HA 0.476 4.596 4.120 -0.000 0.000 0.304 85 V C -0.870 175.147 176.094 -0.128 0.000 1.054 85 V CA -0.741 61.480 62.300 -0.131 0.000 0.882 85 V CB 2.477 34.231 31.823 -0.115 0.000 1.002 85 V HN -0.005 nan 8.190 nan 0.000 0.424 86 I N 5.666 126.160 120.570 -0.126 0.000 2.468 86 I HA 0.526 4.696 4.170 -0.000 0.000 0.285 86 I C -0.900 175.129 176.117 -0.146 0.000 1.039 86 I CA -0.330 60.883 61.300 -0.145 0.000 1.074 86 I CB 2.045 39.914 38.000 -0.217 0.000 1.228 86 I HN 0.422 nan 8.210 nan 0.000 0.436 87 I N 5.954 126.455 120.570 -0.114 0.000 2.378 87 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 87 I C 0.028 176.116 176.117 -0.048 0.000 0.992 87 I CA -0.654 60.591 61.300 -0.091 0.000 1.154 87 I CB 1.864 39.805 38.000 -0.098 0.000 1.315 87 I HN 0.552 nan 8.210 nan 0.000 0.448 88 R N 5.650 126.133 120.500 -0.028 0.000 2.312 88 R HA 0.766 5.106 4.340 -0.000 0.000 0.311 88 R C -1.092 175.243 176.300 0.059 0.000 1.004 88 R CA -0.347 55.789 56.100 0.059 0.000 0.902 88 R CB 1.378 31.726 30.300 0.080 0.000 1.073 88 R HN 0.743 nan 8.270 nan 0.000 0.457 89 A N 3.159 126.025 122.820 0.078 0.000 2.332 89 A HA 0.716 5.036 4.320 -0.000 0.000 0.300 89 A C -0.626 176.996 177.584 0.063 0.000 1.153 89 A CA -0.256 51.808 52.037 0.045 0.000 0.764 89 A CB 1.666 20.671 19.000 0.007 0.000 1.174 89 A HN 0.934 nan 8.150 nan 0.000 0.467 90 G N 0.320 109.160 108.800 0.066 0.000 2.731 90 G HA2 0.691 4.651 3.960 -0.000 0.000 0.309 90 G HA3 0.691 4.651 3.960 -0.000 0.000 0.309 90 G C -0.362 174.573 174.900 0.059 0.000 1.273 90 G CA 0.244 45.386 45.100 0.069 0.000 0.798 90 G HN 1.482 nan 8.290 nan 0.000 0.509 91 S N -2.043 113.699 115.700 0.069 0.000 2.718 91 S HA 0.825 5.295 4.470 -0.000 0.000 0.300 91 S C 0.069 174.725 174.600 0.093 0.000 1.117 91 S CA -0.047 58.195 58.200 0.071 0.000 1.002 91 S CB 1.068 64.311 63.200 0.072 0.000 1.092 91 S HN 2.072 nan 8.310 nan 0.000 0.542 92 C N -1.276 118.078 119.300 0.090 0.000 3.314 92 C HA 0.979 5.439 4.460 -0.000 0.000 0.344 92 C C 0.252 175.297 174.990 0.091 0.000 1.461 92 C CA -0.368 58.703 59.018 0.089 0.000 1.249 92 C CB 0.735 28.504 27.740 0.048 0.000 1.632 92 C HN 1.248 nan 8.230 nan 0.000 0.452 93 G N 0.239 109.071 108.800 0.053 0.000 2.454 93 G HA2 0.610 4.570 3.960 -0.000 0.000 0.329 93 G HA3 0.610 4.570 3.960 -0.000 0.000 0.329 93 G C -0.789 174.068 174.900 -0.071 0.000 1.177 93 G CA -0.132 44.979 45.100 0.019 0.000 0.951 93 G HN 1.287 nan 8.290 nan 0.000 0.485 94 S N -0.044 115.599 115.700 -0.094 0.000 2.537 94 S HA 0.339 4.809 4.470 -0.000 0.000 0.275 94 S C 0.955 175.449 174.600 -0.176 0.000 1.272 94 S CA -0.738 57.391 58.200 -0.118 0.000 1.050 94 S CB 0.661 63.806 63.200 -0.093 0.000 0.961 94 S HN 0.406 nan 8.310 nan 0.000 0.496 95 L N 3.488 124.644 121.223 -0.112 0.000 2.693 95 L HA 0.316 4.656 4.340 -0.000 0.000 0.235 95 L C 0.239 177.199 176.870 0.149 0.000 1.127 95 L CA 0.084 54.904 54.840 -0.033 0.000 0.914 95 L CB 0.151 42.213 42.059 0.005 0.000 1.193 95 L HN 0.566 nan 8.230 nan 0.000 0.502 96 Q N 0.440 120.270 119.800 0.049 0.000 3.230 96 Q HA 0.221 4.561 4.340 -0.000 0.000 0.303 96 Q C -1.944 174.066 176.000 0.016 0.000 0.884 96 Q CA -1.408 54.425 55.803 0.049 0.000 0.859 96 Q CB 1.102 29.840 28.738 -0.000 0.000 1.432 96 Q HN 0.049 nan 8.270 nan 0.000 0.403 97 P HA -0.139 nan 4.420 nan 0.000 0.229 97 P C 0.108 177.429 177.300 0.034 0.000 1.150 97 P CA 1.025 64.155 63.100 0.049 0.000 0.765 97 P CB 0.559 32.323 31.700 0.106 0.000 0.783 98 D N -1.296 119.124 120.400 0.034 0.000 2.367 98 D HA 0.053 4.693 4.640 -0.000 0.000 0.207 98 D C 1.626 177.950 176.300 0.040 0.000 1.034 98 D CA 0.251 54.273 54.000 0.036 0.000 0.861 98 D CB 0.315 41.136 40.800 0.036 0.000 0.943 98 D HN 0.210 nan 8.370 nan 0.000 0.515 99 L N -0.415 120.819 121.223 0.019 0.000 2.641 99 L HA 0.332 4.672 4.340 -0.000 0.000 0.207 99 L C -0.002 176.816 176.870 -0.088 0.000 1.049 99 L CA 0.431 55.297 54.840 0.043 0.000 0.866 99 L CB 0.701 42.806 42.059 0.076 0.000 1.264 99 L HN -0.267 nan 8.230 nan 0.000 0.483 100 I N 1.649 122.056 120.570 -0.272 0.000 2.312 100 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 100 I C -0.436 175.557 176.117 -0.207 0.000 1.008 100 I CA -0.300 60.693 61.300 -0.512 0.000 1.226 100 I CB 0.975 38.600 38.000 -0.626 0.000 1.371 100 I HN 0.115 nan 8.210 nan 0.000 0.468 101 K N 4.569 124.897 120.400 -0.120 0.000 2.346 101 K HA 0.588 4.908 4.320 -0.000 0.000 0.238 101 K C -0.397 176.198 176.600 -0.009 0.000 1.039 101 K CA -1.290 54.979 56.287 -0.029 0.000 0.861 101 K CB 1.340 33.851 32.500 0.018 0.000 1.278 101 K HN 0.278 nan 8.250 nan 0.000 0.460 102 R N 0.198 120.704 120.500 0.009 0.000 2.500 102 R HA -0.062 4.278 4.340 -0.000 0.000 0.281 102 R C 0.946 177.258 176.300 0.020 0.000 0.953 102 R CA 2.346 58.452 56.100 0.011 0.000 1.108 102 R CB -0.485 29.820 30.300 0.007 0.000 0.901 102 R HN 0.899 nan 8.270 nan 0.000 0.410 103 G N 2.275 111.086 108.800 0.019 0.000 2.253 103 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.251 103 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.251 103 G C -0.211 174.727 174.900 0.063 0.000 0.998 103 G CA 0.197 45.318 45.100 0.035 0.000 0.621 103 G HN 0.645 nan 8.290 nan 0.000 0.524 104 D N 0.502 120.947 120.400 0.073 0.000 2.368 104 D HA 0.491 5.131 4.640 -0.000 0.000 0.240 104 D C 0.894 177.268 176.300 0.123 0.000 1.169 104 D CA 0.318 54.404 54.000 0.144 0.000 0.906 104 D CB 0.922 41.817 40.800 0.158 0.000 1.187 104 D HN 0.375 nan 8.370 nan 0.000 0.435 105 I N 0.646 121.329 120.570 0.188 0.000 2.441 105 I HA 0.253 4.423 4.170 -0.000 0.000 0.295 105 I C -0.300 175.937 176.117 0.201 0.000 0.994 105 I CA -0.698 60.684 61.300 0.137 0.000 1.144 105 I CB 1.969 40.021 38.000 0.087 0.000 1.314 105 I HN 0.192 nan 8.210 nan 0.000 0.445 106 C N 7.616 126.995 119.300 0.133 0.000 2.431 106 C HA 0.564 5.024 4.460 -0.000 0.000 0.321 106 C C -0.286 174.766 174.990 0.104 0.000 1.202 106 C CA -0.503 58.606 59.018 0.152 0.000 1.398 106 C CB 0.213 28.018 27.740 0.108 0.000 2.047 106 C HN 0.654 nan 8.230 nan 0.000 0.465 107 I N 5.996 126.629 120.570 0.105 0.000 2.297 107 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 107 I C 0.116 176.351 176.117 0.197 0.000 1.033 107 I CA -0.046 61.304 61.300 0.083 0.000 1.253 107 I CB 0.619 38.592 38.000 -0.044 0.000 1.396 107 I HN 0.593 nan 8.210 nan 0.000 0.476 108 C N 5.571 124.972 119.300 0.168 0.000 2.350 108 C HA 0.209 4.669 4.460 -0.000 0.000 0.348 108 C C 1.631 176.716 174.990 0.158 0.000 1.260 108 C CA -0.681 58.430 59.018 0.155 0.000 1.966 108 C CB 0.574 28.359 27.740 0.075 0.000 2.380 108 C HN 0.807 nan 8.230 nan 0.000 0.535 109 N N 1.151 119.872 118.700 0.036 0.000 2.250 109 N HA 0.240 4.980 4.740 -0.000 0.000 0.190 109 N C -0.124 175.320 175.510 -0.110 0.000 1.116 109 N CA 0.290 53.247 53.050 -0.156 0.000 0.881 109 N CB 0.544 38.671 38.487 -0.601 0.000 1.006 109 N HN 0.761 nan 8.380 nan 0.000 0.491 110 A N -0.471 122.310 122.820 -0.065 0.000 2.599 110 A HA 0.848 5.168 4.320 -0.000 0.000 0.290 110 A C -1.749 175.806 177.584 -0.049 0.000 1.101 110 A CA -0.224 51.775 52.037 -0.063 0.000 0.674 110 A CB 1.095 20.047 19.000 -0.081 0.000 1.277 110 A HN 0.464 nan 8.150 nan 0.000 0.419 111 A N -0.577 122.209 122.820 -0.056 0.000 2.587 111 A HA 0.707 5.027 4.320 -0.000 0.000 0.293 111 A C -1.229 176.299 177.584 -0.093 0.000 1.087 111 A CA -0.417 51.581 52.037 -0.066 0.000 0.692 111 A CB 1.005 19.982 19.000 -0.038 0.000 1.291 111 A HN 1.614 nan 8.150 nan 0.000 0.407 112 V N 1.591 121.414 119.914 -0.152 0.000 2.461 112 V HA 0.257 4.377 4.120 -0.000 0.000 0.275 112 V C 0.671 176.709 176.094 -0.093 0.000 1.047 112 V CA -0.223 61.949 62.300 -0.214 0.000 0.955 112 V CB 0.938 32.436 31.823 -0.541 0.000 0.988 112 V HN 0.799 nan 8.190 nan 0.000 0.471 113 R N 3.175 123.670 120.500 -0.008 0.000 4.556 113 R HA 0.116 4.456 4.340 -0.000 0.000 0.197 113 R C 0.507 176.930 176.300 0.205 0.000 1.791 113 R CA 0.003 56.158 56.100 0.091 0.000 1.526 113 R CB -0.105 30.232 30.300 0.060 0.000 1.410 113 R HN 0.699 nan 8.270 nan 0.000 0.826 114 E N 2.389 122.651 120.200 0.104 0.000 2.368 114 E HA -0.036 4.314 4.350 -0.000 0.000 0.283 114 E C -0.397 176.262 176.600 0.098 0.000 1.476 114 E CA -0.257 56.209 56.400 0.110 0.000 1.786 114 E CB 0.040 29.795 29.700 0.091 0.000 1.518 114 E HN 0.414 nan 8.360 nan 0.000 0.456 115 D N -0.992 119.495 120.400 0.145 0.000 2.712 115 D HA 0.198 4.838 4.640 -0.000 0.000 0.252 115 D C 0.707 177.086 176.300 0.132 0.000 1.123 115 D CA -0.648 53.423 54.000 0.118 0.000 1.109 115 D CB 0.853 41.724 40.800 0.118 0.000 1.313 115 D HN 0.015 nan 8.370 nan 0.000 0.629 116 R N -0.749 119.824 120.500 0.120 0.000 2.320 116 R HA 0.201 4.541 4.340 -0.000 0.000 0.193 116 R C 1.905 178.298 176.300 0.155 0.000 0.885 116 R CA 0.741 56.904 56.100 0.105 0.000 1.085 116 R CB -0.880 29.441 30.300 0.035 0.000 1.253 116 R HN 0.262 nan 8.270 nan 0.000 0.636 117 V N 1.228 121.202 119.914 0.100 0.000 2.324 117 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 117 V C 1.918 178.052 176.094 0.066 0.000 1.060 117 V CA 2.840 65.181 62.300 0.068 0.000 1.042 117 V CB -0.530 31.316 31.823 0.039 0.000 0.650 117 V HN 0.669 nan 8.190 nan 0.000 0.450 118 S N -0.917 114.828 115.700 0.076 0.000 2.400 118 S HA -0.295 4.175 4.470 -0.000 0.000 0.232 118 S C 1.768 176.319 174.600 -0.082 0.000 1.025 118 S CA 1.965 60.158 58.200 -0.012 0.000 0.993 118 S CB -0.862 62.313 63.200 -0.043 0.000 0.808 118 S HN 0.823 nan 8.310 nan 0.000 0.478 119 H N 1.081 120.157 119.070 0.010 0.000 2.495 119 H HA 0.317 4.873 4.556 -0.000 0.000 0.287 119 H C 1.705 177.017 175.328 -0.027 0.000 1.033 119 H CA 1.191 57.242 56.048 0.005 0.000 1.307 119 H CB -0.229 29.550 29.762 0.028 0.000 1.401 119 H HN 0.338 nan 8.280 nan 0.000 0.555 120 L N -0.379 120.893 121.223 0.082 0.000 2.492 120 L HA -0.049 4.291 4.340 -0.000 0.000 0.223 120 L C 0.994 177.842 176.870 -0.038 0.000 1.132 120 L CA 0.078 54.931 54.840 0.022 0.000 0.850 120 L CB 0.140 42.214 42.059 0.026 0.000 0.966 120 L HN 0.258 nan 8.230 nan 0.000 0.454 121 L N -1.001 120.183 121.223 -0.066 0.000 2.388 121 L HA 0.328 4.668 4.340 -0.000 0.000 0.209 121 L C 0.232 176.974 176.870 -0.213 0.000 1.061 121 L CA 0.761 55.531 54.840 -0.117 0.000 0.834 121 L CB 0.320 42.320 42.059 -0.098 0.000 1.029 121 L HN 0.044 nan 8.230 nan 0.000 0.473 122 I N -2.365 118.057 120.570 -0.246 0.000 2.908 122 I HA 0.277 4.447 4.170 -0.000 0.000 0.300 122 I C -0.384 175.573 176.117 -0.267 0.000 1.385 122 I CA -0.686 60.390 61.300 -0.374 0.000 1.004 122 I CB 1.352 39.046 38.000 -0.510 0.000 1.309 122 I HN 0.055 nan 8.210 nan 0.000 0.449 123 H N 4.187 123.222 119.070 -0.057 0.000 3.058 123 H HA 0.072 4.628 4.556 0.000 0.000 0.347 123 H C 1.145 176.495 175.328 0.037 0.000 1.087 123 H CA 1.039 57.101 56.048 0.024 0.000 1.375 123 H CB 0.388 30.178 29.762 0.047 0.000 1.312 123 H HN 0.864 nan 8.280 nan 0.000 0.607 124 G N 1.931 110.866 108.800 0.225 0.000 2.448 124 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 124 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 124 G C 1.082 176.072 174.900 0.149 0.000 1.127 124 G CA 0.469 45.669 45.100 0.166 0.000 0.766 124 G HN 0.543 nan 8.290 nan 0.000 0.552 125 D N -0.418 120.085 120.400 0.171 0.000 2.310 125 D HA -0.027 4.613 4.640 -0.000 0.000 0.212 125 D C 0.636 177.016 176.300 0.134 0.000 0.965 125 D CA -0.009 54.068 54.000 0.128 0.000 0.879 125 D CB -0.110 40.751 40.800 0.102 0.000 0.921 125 D HN 0.265 nan 8.370 nan 0.000 0.510 126 F N 2.606 122.568 119.950 0.020 0.000 2.529 126 F HA 0.167 4.694 4.527 0.000 0.000 0.365 126 F C -1.808 173.975 175.800 -0.029 0.000 1.102 126 F CA -1.878 56.120 58.000 -0.003 0.000 1.271 126 F CB 0.573 39.566 39.000 -0.012 0.000 1.120 126 F HN -0.159 nan 8.300 nan 0.000 0.579 127 P HA 0.282 nan 4.420 nan 0.000 0.282 127 P C -1.772 175.427 177.300 -0.168 0.000 1.249 127 P CA -0.589 62.350 63.100 -0.268 0.000 0.806 127 P CB 1.491 33.001 31.700 -0.317 0.000 0.984 128 A N 2.922 125.700 122.820 -0.069 0.000 2.366 128 A HA 0.513 4.833 4.320 -0.000 0.000 0.322 128 A C -0.420 177.130 177.584 -0.057 0.000 1.397 128 A CA -0.572 51.452 52.037 -0.022 0.000 0.984 128 A CB -0.118 18.875 19.000 -0.011 0.000 1.149 128 A HN 0.453 nan 8.150 nan 0.000 0.540 129 V N 2.745 122.623 119.914 -0.061 0.000 2.841 129 V HA 0.843 4.963 4.120 -0.000 0.000 0.310 129 V C 0.529 176.597 176.094 -0.043 0.000 1.090 129 V CA 0.217 62.474 62.300 -0.071 0.000 0.930 129 V CB 2.087 33.848 31.823 -0.104 0.000 1.014 129 V HN 1.091 nan 8.190 nan 0.000 0.425 130 G N 2.690 111.464 108.800 -0.043 0.000 2.547 130 G HA2 0.315 4.275 3.960 -0.000 0.000 0.291 130 G HA3 0.315 4.275 3.960 -0.000 0.000 0.291 130 G C -0.532 174.371 174.900 0.005 0.000 1.211 130 G CA -0.380 44.709 45.100 -0.018 0.000 0.950 130 G HN 0.826 nan 8.290 nan 0.000 0.504 131 D N -0.475 119.942 120.400 0.027 0.000 2.350 131 D HA 0.034 4.674 4.640 -0.000 0.000 0.249 131 D C 0.637 177.002 176.300 0.108 0.000 1.119 131 D CA -0.535 53.503 54.000 0.064 0.000 0.886 131 D CB 1.051 41.880 40.800 0.049 0.000 1.195 131 D HN 0.079 nan 8.370 nan 0.000 0.437 132 F N 3.931 123.897 119.950 0.025 0.000 2.146 132 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 132 F C 1.644 177.514 175.800 0.116 0.000 1.096 132 F CA 1.361 59.404 58.000 0.070 0.000 1.275 132 F CB 0.049 39.069 39.000 0.034 0.000 1.008 132 F HN 0.368 nan 8.300 nan 0.000 0.480 133 D N 0.260 120.632 120.400 -0.047 0.000 2.116 133 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 133 D C 2.544 178.739 176.300 -0.174 0.000 0.998 133 D CA 1.881 55.802 54.000 -0.133 0.000 0.836 133 D CB -0.699 40.112 40.800 0.018 0.000 0.951 133 D HN 0.263 nan 8.370 nan 0.000 0.449 134 V N 0.395 120.260 119.914 -0.082 0.000 2.307 134 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 134 V C 2.205 178.246 176.094 -0.090 0.000 1.045 134 V CA 1.442 63.700 62.300 -0.069 0.000 1.024 134 V CB -0.726 31.081 31.823 -0.027 0.000 0.651 134 V HN 0.174 nan 8.190 nan 0.000 0.449 135 Y N 1.553 121.726 120.300 -0.212 0.000 2.128 135 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 135 Y C 2.360 178.088 175.900 -0.287 0.000 1.154 135 Y CA 2.294 60.271 58.100 -0.204 0.000 1.149 135 Y CB -0.449 37.916 38.460 -0.158 0.000 0.976 135 Y HN 0.390 nan 8.280 nan 0.000 0.505 136 D N -1.111 119.003 120.400 -0.478 0.000 2.117 136 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 136 D C 2.022 178.118 176.300 -0.339 0.000 0.987 136 D CA 2.067 55.741 54.000 -0.543 0.000 0.829 136 D CB -0.239 40.060 40.800 -0.835 0.000 0.961 136 D HN 0.408 nan 8.370 nan 0.000 0.460 137 T N 0.193 114.589 114.554 -0.263 0.000 2.708 137 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 137 T C 2.093 176.691 174.700 -0.170 0.000 1.037 137 T CA 0.881 62.878 62.100 -0.171 0.000 1.146 137 T CB -0.369 68.424 68.868 -0.125 0.000 0.865 137 T HN 0.148 nan 8.240 nan 0.000 0.435 138 L N 1.127 122.232 121.223 -0.196 0.000 2.042 138 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 138 L C 2.666 179.413 176.870 -0.204 0.000 1.076 138 L CA 1.085 55.817 54.840 -0.180 0.000 0.749 138 L CB -0.544 41.409 42.059 -0.176 0.000 0.893 138 L HN 0.265 nan 8.230 nan 0.000 0.432 139 N N 0.064 118.583 118.700 -0.301 0.000 2.142 139 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 139 N C 1.765 177.175 175.510 -0.168 0.000 1.023 139 N CA 1.163 54.051 53.050 -0.270 0.000 0.852 139 N CB -0.059 38.203 38.487 -0.375 0.000 0.998 139 N HN 0.375 nan 8.380 nan 0.000 0.424 140 K N 0.346 120.654 120.400 -0.153 0.000 2.097 140 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 140 K C 2.219 178.774 176.600 -0.075 0.000 1.049 140 K CA 0.781 57.009 56.287 -0.098 0.000 0.933 140 K CB -0.059 32.389 32.500 -0.087 0.000 0.717 140 K HN 0.188 nan 8.250 nan 0.000 0.442 141 C N 0.528 119.780 119.300 -0.080 0.000 2.446 141 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 141 C C 2.902 177.864 174.990 -0.047 0.000 1.275 141 C CA 0.776 59.762 59.018 -0.052 0.000 1.727 141 C CB -0.772 26.939 27.740 -0.049 0.000 2.010 141 C HN 0.537 nan 8.230 nan 0.000 0.486 142 A N 0.023 122.803 122.820 -0.066 0.000 1.933 142 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 142 A C 2.066 179.622 177.584 -0.048 0.000 1.175 142 A CA 1.622 53.625 52.037 -0.056 0.000 0.628 142 A CB -0.582 18.374 19.000 -0.072 0.000 0.814 142 A HN 0.751 nan 8.150 nan 0.000 0.444 143 Q N -0.440 119.327 119.800 -0.056 0.000 2.020 143 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 143 Q C 2.011 177.994 176.000 -0.029 0.000 0.982 143 Q CA 1.772 57.548 55.803 -0.045 0.000 0.838 143 Q CB -0.279 28.430 28.738 -0.048 0.000 0.899 143 Q HN 0.776 nan 8.270 nan 0.000 0.423 144 E N 0.537 120.721 120.200 -0.027 0.000 2.130 144 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 144 E C 1.588 178.183 176.600 -0.008 0.000 0.998 144 E CA 0.901 57.291 56.400 -0.016 0.000 0.806 144 E CB -0.113 29.578 29.700 -0.014 0.000 0.738 144 E HN 0.337 nan 8.360 nan 0.000 0.459 145 L N 0.893 122.111 121.223 -0.009 0.000 2.612 145 L HA 0.076 4.416 4.340 -0.000 0.000 0.230 145 L C -0.120 176.751 176.870 0.002 0.000 1.140 145 L CA -0.265 54.575 54.840 -0.000 0.000 0.896 145 L CB -0.310 41.748 42.059 -0.002 0.000 1.065 145 L HN 0.085 nan 8.230 nan 0.000 0.447 146 N N 0.070 118.767 118.700 -0.005 0.000 2.727 146 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 146 N C -0.601 174.909 175.510 -0.000 0.000 1.048 146 N CA 0.452 53.500 53.050 -0.004 0.000 0.714 146 N CB -1.481 37.010 38.487 0.006 0.000 0.959 146 N HN 0.070 nan 8.380 nan 0.000 0.544 147 V N 1.720 121.627 119.914 -0.011 0.000 2.328 147 V HA 0.317 4.437 4.120 -0.000 0.000 0.278 147 V C -1.539 174.538 176.094 -0.029 0.000 1.021 147 V CA -1.306 60.989 62.300 -0.008 0.000 0.838 147 V CB 1.714 33.529 31.823 -0.013 0.000 0.999 147 V HN 0.052 nan 8.190 nan 0.000 0.447 148 P HA 0.311 nan 4.420 nan 0.000 0.271 148 P C -0.737 176.513 177.300 -0.084 0.000 1.216 148 P CA 0.162 63.212 63.100 -0.083 0.000 0.771 148 P CB 1.657 33.302 31.700 -0.092 0.000 0.864 149 V N 0.083 119.916 119.914 -0.136 0.000 3.114 149 V HA 0.622 4.742 4.120 -0.000 0.000 0.308 149 V C -0.810 175.191 176.094 -0.156 0.000 1.168 149 V CA -1.055 61.208 62.300 -0.063 0.000 1.015 149 V CB 1.689 33.503 31.823 -0.014 0.000 1.050 149 V HN 0.214 nan 8.190 nan 0.000 0.433 150 F N 1.234 121.192 119.950 0.014 0.000 2.408 150 F HA 0.675 5.202 4.527 -0.000 0.000 0.325 150 F C 0.664 176.491 175.800 0.044 0.000 1.082 150 F CA -0.459 57.559 58.000 0.031 0.000 1.032 150 F CB 1.517 40.538 39.000 0.035 0.000 1.259 150 F HN 0.568 nan 8.300 nan 0.000 0.503 151 N N 0.084 118.945 118.700 0.269 0.000 2.225 151 N HA 0.722 5.462 4.740 -0.000 0.000 0.298 151 N C -0.457 175.181 175.510 0.214 0.000 1.076 151 N CA -0.439 52.758 53.050 0.244 0.000 0.792 151 N CB 2.262 40.914 38.487 0.275 0.000 1.498 151 N HN 0.849 nan 8.380 nan 0.000 0.474 152 G N 0.239 109.145 108.800 0.176 0.000 2.321 152 G HA2 0.319 4.279 3.960 -0.000 0.000 0.296 152 G HA3 0.319 4.279 3.960 -0.000 0.000 0.296 152 G C -1.600 173.336 174.900 0.060 0.000 1.287 152 G CA -0.722 44.441 45.100 0.105 0.000 0.846 152 G HN 0.378 nan 8.290 nan 0.000 0.508 153 I N 1.071 121.657 120.570 0.026 0.000 2.428 153 I HA 0.521 4.691 4.170 -0.000 0.000 0.296 153 I C 0.540 176.647 176.117 -0.017 0.000 0.985 153 I CA -0.509 60.786 61.300 -0.008 0.000 1.260 153 I CB 1.845 39.828 38.000 -0.028 0.000 1.389 153 I HN 0.396 nan 8.210 nan 0.000 0.484 154 S N 4.827 120.509 115.700 -0.030 0.000 2.509 154 S HA 0.524 4.994 4.470 -0.000 0.000 0.297 154 S C -0.635 173.914 174.600 -0.085 0.000 1.118 154 S CA -0.626 57.552 58.200 -0.037 0.000 1.074 154 S CB 1.351 64.546 63.200 -0.009 0.000 1.038 154 S HN 0.302 nan 8.310 nan 0.000 0.498 155 V N 4.774 124.628 119.914 -0.100 0.000 2.385 155 V HA 0.324 4.444 4.120 -0.000 0.000 0.269 155 V C 0.042 176.090 176.094 -0.076 0.000 1.043 155 V CA -0.300 61.902 62.300 -0.163 0.000 0.906 155 V CB 1.096 32.830 31.823 -0.148 0.000 0.995 155 V HN 0.926 nan 8.190 nan 0.000 0.467 156 S N 4.002 119.665 115.700 -0.063 0.000 2.464 156 S HA 0.330 4.800 4.470 -0.000 0.000 0.313 156 S C 0.110 174.719 174.600 0.015 0.000 1.078 156 S CA -0.189 58.010 58.200 -0.003 0.000 1.096 156 S CB 0.871 64.079 63.200 0.013 0.000 1.032 156 S HN 0.772 nan 8.310 nan 0.000 0.498 157 S N 1.817 117.535 115.700 0.030 0.000 2.454 157 S HA 0.307 4.777 4.470 -0.000 0.000 0.306 157 S C 0.232 174.871 174.600 0.065 0.000 1.100 157 S CA -0.757 57.472 58.200 0.049 0.000 1.087 157 S CB 0.924 64.151 63.200 0.045 0.000 1.019 157 S HN 0.490 nan 8.310 nan 0.000 0.480 158 D N 2.853 123.292 120.400 0.065 0.000 2.371 158 D HA 0.063 4.703 4.640 -0.000 0.000 0.221 158 D C 0.313 176.663 176.300 0.083 0.000 0.986 158 D CA 0.785 54.825 54.000 0.067 0.000 0.899 158 D CB 0.009 40.842 40.800 0.055 0.000 0.902 158 D HN 0.528 nan 8.370 nan 0.000 0.530 159 M N 0.222 119.872 119.600 0.083 0.000 2.101 159 M HA 0.146 4.626 4.480 -0.000 0.000 0.340 159 M C -0.244 176.121 176.300 0.107 0.000 1.057 159 M CA -0.597 54.762 55.300 0.099 0.000 0.984 159 M CB 1.201 33.844 32.600 0.072 0.000 1.560 159 M HN -0.085 nan 8.290 nan 0.000 0.435 160 Y N 4.894 125.190 120.300 -0.008 0.000 2.343 160 Y HA 0.206 4.756 4.550 0.000 0.000 0.294 160 Y C -0.727 175.137 175.900 -0.060 0.000 1.122 160 Y CA 0.979 59.029 58.100 -0.084 0.000 1.173 160 Y CB 0.562 38.872 38.460 -0.251 0.000 1.077 160 Y HN 0.596 nan 8.280 nan 0.000 0.542 161 Y N 3.566 124.031 120.300 0.274 0.000 2.491 161 Y HA 0.349 4.899 4.550 -0.000 0.000 0.334 161 Y C -1.984 173.977 175.900 0.102 0.000 0.969 161 Y CA -2.905 55.317 58.100 0.203 0.000 1.241 161 Y CB 0.239 38.825 38.460 0.209 0.000 1.105 161 Y HN 0.058 nan 8.280 nan 0.000 0.503 162 P HA 0.137 nan 4.420 nan 0.000 0.274 162 P C -1.052 176.307 177.300 0.099 0.000 1.246 162 P CA -0.380 62.777 63.100 0.094 0.000 0.795 162 P CB 1.651 33.362 31.700 0.019 0.000 1.006 163 N N -0.764 117.975 118.700 0.064 0.000 2.815 163 N HA 0.294 5.034 4.740 -0.000 0.000 0.315 163 N C 0.054 175.584 175.510 0.033 0.000 1.320 163 N CA -1.002 52.078 53.050 0.050 0.000 0.846 163 N CB 1.399 39.913 38.487 0.044 0.000 1.344 163 N HN 0.128 nan 8.380 nan 0.000 0.593 164 K N -0.158 120.257 120.400 0.025 0.000 2.387 164 K HA 0.290 4.610 4.320 -0.000 0.000 0.198 164 K C 0.882 177.488 176.600 0.010 0.000 1.022 164 K CA 0.069 56.365 56.287 0.016 0.000 1.128 164 K CB 0.048 32.557 32.500 0.014 0.000 0.853 164 K HN 0.491 nan 8.250 nan 0.000 0.523 165 I N 0.379 120.956 120.570 0.011 0.000 2.685 165 I HA 0.006 4.176 4.170 -0.000 0.000 0.251 165 I C 0.514 176.634 176.117 0.004 0.000 1.102 165 I CA 0.320 61.624 61.300 0.007 0.000 1.442 165 I CB 0.325 38.331 38.000 0.009 0.000 1.194 165 I HN -0.002 nan 8.210 nan 0.000 0.448 166 I N 3.796 124.370 120.570 0.007 0.000 2.312 166 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 166 I C -2.078 174.039 176.117 0.000 0.000 1.008 166 I CA -2.541 58.761 61.300 0.002 0.000 1.226 166 I CB 0.236 38.240 38.000 0.006 0.000 1.371 166 I HN -0.021 nan 8.210 nan 0.000 0.468 167 P HA 0.032 nan 4.420 nan 0.000 0.268 167 P C -0.021 177.271 177.300 -0.015 0.000 1.205 167 P CA -0.079 63.012 63.100 -0.015 0.000 0.771 167 P CB 0.877 32.561 31.700 -0.026 0.000 0.858 168 S N 2.533 118.226 115.700 -0.011 0.000 2.564 168 S HA 0.105 4.575 4.470 -0.000 0.000 0.278 168 S C 1.047 175.634 174.600 -0.021 0.000 1.333 168 S CA -0.460 57.737 58.200 -0.005 0.000 1.048 168 S CB 0.188 63.385 63.200 -0.005 0.000 0.900 168 S HN 0.350 nan 8.310 nan 0.000 0.505 169 R N 3.271 123.758 120.500 -0.023 0.000 2.334 169 R HA 0.242 4.582 4.340 -0.000 0.000 0.220 169 R C 1.507 177.744 176.300 -0.104 0.000 0.917 169 R CA 0.038 56.052 56.100 -0.144 0.000 1.073 169 R CB -0.222 29.938 30.300 -0.235 0.000 1.056 169 R HN 0.651 nan 8.270 nan 0.000 0.506 170 L N 0.658 121.930 121.223 0.081 0.000 2.042 170 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 170 L C 2.549 179.597 176.870 0.296 0.000 1.076 170 L CA 1.570 56.537 54.840 0.211 0.000 0.749 170 L CB -0.420 41.719 42.059 0.132 0.000 0.893 170 L HN 0.322 nan 8.230 nan 0.000 0.432 171 E N 0.302 120.613 120.200 0.184 0.000 2.077 171 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 171 E C 1.681 178.262 176.600 -0.032 0.000 0.989 171 E CA 1.573 57.967 56.400 -0.011 0.000 0.800 171 E CB 0.091 29.691 29.700 -0.167 0.000 0.746 171 E HN 0.419 nan 8.360 nan 0.000 0.452 172 D N -0.260 120.071 120.400 -0.115 0.000 2.116 172 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 172 D C 1.776 178.000 176.300 -0.127 0.000 0.998 172 D CA 1.293 55.173 54.000 -0.199 0.000 0.836 172 D CB -0.537 40.025 40.800 -0.396 0.000 0.951 172 D HN 0.418 nan 8.370 nan 0.000 0.449 173 Y N 0.350 120.678 120.300 0.047 0.000 2.314 173 Y HA -0.135 4.415 4.550 -0.000 0.000 0.293 173 Y C 2.780 178.715 175.900 0.059 0.000 1.129 173 Y CA 0.743 58.870 58.100 0.045 0.000 1.201 173 Y CB -0.024 38.460 38.460 0.039 0.000 0.999 173 Y HN -0.081 nan 8.280 nan 0.000 0.541 174 S N 0.589 116.430 115.700 0.235 0.000 2.356 174 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 174 S C 1.925 176.588 174.600 0.105 0.000 1.032 174 S CA 1.460 59.776 58.200 0.193 0.000 1.005 174 S CB -0.166 63.185 63.200 0.253 0.000 0.867 174 S HN 0.376 nan 8.310 nan 0.000 0.449 175 K N 0.848 121.281 120.400 0.056 0.000 2.152 175 K HA 0.013 4.333 4.320 -0.000 0.000 0.206 175 K C 2.018 178.646 176.600 0.046 0.000 1.048 175 K CA 1.181 57.482 56.287 0.023 0.000 0.933 175 K CB -0.324 32.167 32.500 -0.015 0.000 0.721 175 K HN 0.450 nan 8.250 nan 0.000 0.447 176 A N 1.243 124.111 122.820 0.081 0.000 2.252 176 A HA -0.042 4.278 4.320 -0.000 0.000 0.207 176 A C -0.021 177.616 177.584 0.089 0.000 1.194 176 A CA 0.230 52.324 52.037 0.095 0.000 0.809 176 A CB -0.213 18.884 19.000 0.161 0.000 0.814 176 A HN 0.414 nan 8.150 nan 0.000 0.482 177 N N -2.330 116.420 118.700 0.084 0.000 2.869 177 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 177 N C 0.178 175.729 175.510 0.069 0.000 1.104 177 N CA 0.874 53.967 53.050 0.071 0.000 0.760 177 N CB -1.845 36.676 38.487 0.056 0.000 1.108 177 N HN 0.772 nan 8.380 nan 0.000 0.555 178 A N -0.054 122.818 122.820 0.085 0.000 2.425 178 A HA 0.686 5.006 4.320 -0.000 0.000 0.249 178 A C 1.399 179.009 177.584 0.043 0.000 1.084 178 A CA 0.570 52.638 52.037 0.051 0.000 0.781 178 A CB 0.597 19.627 19.000 0.050 0.000 1.019 178 A HN 0.378 nan 8.150 nan 0.000 0.490 179 A N 2.118 124.950 122.820 0.021 0.000 1.861 179 A HA 0.402 4.722 4.320 -0.000 0.000 0.212 179 A C 1.056 178.620 177.584 -0.033 0.000 1.199 179 A CA 1.780 53.818 52.037 0.001 0.000 0.613 179 A CB -0.750 18.261 19.000 0.018 0.000 0.846 179 A HN 1.988 nan 8.150 nan 0.000 0.446 180 V N -4.357 115.539 119.914 -0.031 0.000 3.156 180 V HA 0.823 4.943 4.120 -0.000 0.000 0.310 180 V C -0.640 175.424 176.094 -0.049 0.000 1.234 180 V CA -0.648 61.621 62.300 -0.050 0.000 1.065 180 V CB 1.305 33.107 31.823 -0.035 0.000 1.088 180 V HN 0.556 nan 8.190 nan 0.000 0.451 181 V N 1.624 121.505 119.914 -0.056 0.000 2.686 181 V HA 0.944 5.064 4.120 -0.000 0.000 0.306 181 V C -0.671 175.426 176.094 0.005 0.000 1.065 181 V CA 0.448 62.719 62.300 -0.048 0.000 0.894 181 V CB 1.654 33.413 31.823 -0.107 0.000 1.004 181 V HN 1.440 nan 8.190 nan 0.000 0.424 182 E N 5.558 125.776 120.200 0.029 0.000 2.296 182 E HA 0.554 4.904 4.350 -0.000 0.000 0.224 182 E C -0.461 176.187 176.600 0.080 0.000 0.949 182 E CA -0.623 55.824 56.400 0.078 0.000 0.879 182 E CB 1.193 30.944 29.700 0.083 0.000 1.922 182 E HN 0.415 nan 8.360 nan 0.000 0.437 183 M N -0.670 118.987 119.600 0.094 0.000 2.289 183 M HA 0.364 4.844 4.480 -0.000 0.000 0.335 183 M C -0.229 176.109 176.300 0.063 0.000 0.961 183 M CA 0.236 55.585 55.300 0.081 0.000 1.018 183 M CB 0.729 33.385 32.600 0.092 0.000 1.678 183 M HN 0.475 nan 8.290 nan 0.000 0.589 184 E N -0.315 119.925 120.200 0.067 0.000 2.603 184 E HA 0.143 4.493 4.350 -0.000 0.000 0.218 184 E C 1.262 177.918 176.600 0.092 0.000 0.878 184 E CA -0.082 56.349 56.400 0.053 0.000 1.348 184 E CB 0.397 30.072 29.700 -0.043 0.000 1.318 184 E HN 0.089 nan 8.360 nan 0.000 0.673 185 L N 1.432 122.694 121.223 0.066 0.000 2.012 185 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 185 L C 2.146 179.033 176.870 0.028 0.000 1.073 185 L CA 2.233 57.096 54.840 0.039 0.000 0.748 185 L CB -0.650 41.425 42.059 0.026 0.000 0.891 185 L HN 0.203 nan 8.230 nan 0.000 0.431 186 A N -1.947 120.891 122.820 0.029 0.000 1.908 186 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 186 A C 2.280 179.892 177.584 0.047 0.000 1.181 186 A CA 2.389 54.440 52.037 0.023 0.000 0.627 186 A CB -1.177 17.834 19.000 0.017 0.000 0.818 186 A HN 0.508 nan 8.150 nan 0.000 0.445 187 T N 0.015 114.618 114.554 0.082 0.000 2.746 187 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 187 T C 1.839 176.635 174.700 0.160 0.000 1.039 187 T CA 1.502 63.675 62.100 0.121 0.000 1.142 187 T CB -0.376 68.573 68.868 0.135 0.000 0.866 187 T HN 0.351 nan 8.240 nan 0.000 0.444 188 L N 0.842 122.153 121.223 0.146 0.000 2.017 188 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 188 L C 2.322 179.126 176.870 -0.109 0.000 1.073 188 L CA 1.775 56.529 54.840 -0.142 0.000 0.745 188 L CB -0.668 41.117 42.059 -0.455 0.000 0.894 188 L HN 0.247 nan 8.230 nan 0.000 0.432 189 M N -1.712 117.857 119.600 -0.051 0.000 2.065 189 M HA -0.240 4.240 4.480 -0.000 0.000 0.259 189 M C 2.130 178.445 176.300 0.025 0.000 1.069 189 M CA 2.066 57.352 55.300 -0.024 0.000 1.110 189 M CB -0.558 32.035 32.600 -0.011 0.000 1.328 189 M HN 0.172 nan 8.290 nan 0.000 0.405 190 V N 0.619 120.566 119.914 0.054 0.000 2.343 190 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 190 V C 2.197 178.321 176.094 0.050 0.000 1.051 190 V CA 1.814 64.171 62.300 0.095 0.000 1.036 190 V CB -0.576 31.289 31.823 0.069 0.000 0.654 190 V HN 0.441 nan 8.190 nan 0.000 0.451 191 I N 0.513 121.105 120.570 0.036 0.000 2.226 191 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 191 I C 2.555 178.677 176.117 0.008 0.000 1.100 191 I CA 1.658 62.975 61.300 0.028 0.000 1.374 191 I CB -0.870 37.178 38.000 0.081 0.000 1.057 191 I HN 0.418 nan 8.210 nan 0.000 0.413 192 G N 0.124 108.917 108.800 -0.012 0.000 2.421 192 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 192 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 192 G C 1.648 176.557 174.900 0.015 0.000 1.171 192 G CA 1.320 46.407 45.100 -0.021 0.000 0.775 192 G HN 0.265 nan 8.290 nan 0.000 0.543 193 T N 1.473 116.059 114.554 0.053 0.000 2.720 193 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 193 T C 2.412 177.156 174.700 0.074 0.000 1.037 193 T CA 0.992 63.154 62.100 0.103 0.000 1.144 193 T CB -0.211 68.799 68.868 0.236 0.000 0.864 193 T HN 0.150 nan 8.240 nan 0.000 0.444 194 L N 0.144 121.382 121.223 0.025 0.000 2.093 194 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 194 L C 2.524 179.384 176.870 -0.017 0.000 1.085 194 L CA 1.003 55.821 54.840 -0.036 0.000 0.755 194 L CB -0.324 41.683 42.059 -0.087 0.000 0.904 194 L HN 0.049 nan 8.230 nan 0.000 0.435 195 R N 0.448 120.945 120.500 -0.004 0.000 2.359 195 R HA 0.095 4.435 4.340 -0.000 0.000 0.231 195 R C 0.047 176.350 176.300 0.006 0.000 0.913 195 R CA -0.063 56.035 56.100 -0.002 0.000 1.075 195 R CB 0.070 30.369 30.300 -0.002 0.000 1.087 195 R HN 0.243 nan 8.270 nan 0.000 0.515 196 K N 0.383 120.792 120.400 0.016 0.000 3.162 196 K HA -0.117 4.203 4.320 -0.000 0.000 0.268 196 K C -0.893 175.718 176.600 0.018 0.000 1.062 196 K CA 0.374 56.675 56.287 0.024 0.000 0.769 196 K CB -1.479 31.037 32.500 0.026 0.000 1.274 196 K HN -0.057 nan 8.250 nan 0.000 0.478 197 V N 1.101 121.018 119.914 0.005 0.000 2.604 197 V HA 0.219 4.339 4.120 -0.000 0.000 0.305 197 V C 0.270 176.356 176.094 -0.014 0.000 1.043 197 V CA -0.844 61.447 62.300 -0.014 0.000 0.888 197 V CB 1.892 33.690 31.823 -0.041 0.000 0.995 197 V HN 0.132 nan 8.190 nan 0.000 0.429 198 K N 3.021 123.416 120.400 -0.008 0.000 2.339 198 K HA 0.514 4.834 4.320 -0.000 0.000 0.286 198 K C 0.161 176.737 176.600 -0.041 0.000 1.050 198 K CA -0.170 56.116 56.287 -0.002 0.000 0.956 198 K CB 1.052 33.572 32.500 0.032 0.000 0.990 198 K HN 0.899 nan 8.250 nan 0.000 0.475 199 T N -1.028 113.501 114.554 -0.043 0.000 2.916 199 T HA 0.805 5.155 4.350 -0.000 0.000 0.292 199 T C 0.060 174.733 174.700 -0.045 0.000 1.064 199 T CA -0.865 61.189 62.100 -0.076 0.000 1.011 199 T CB 2.150 70.950 68.868 -0.114 0.000 1.152 199 T HN 0.634 nan 8.240 nan 0.000 0.510 200 G N -1.346 107.421 108.800 -0.056 0.000 2.649 200 G HA2 0.724 4.684 3.960 -0.000 0.000 0.290 200 G HA3 0.724 4.684 3.960 -0.000 0.000 0.290 200 G C -0.874 174.015 174.900 -0.019 0.000 1.426 200 G CA -0.501 44.591 45.100 -0.014 0.000 0.794 200 G HN 1.221 nan 8.290 nan 0.000 0.483 201 G N -0.943 107.868 108.800 0.018 0.000 2.753 201 G HA2 0.632 4.592 3.960 -0.000 0.000 0.297 201 G HA3 0.632 4.592 3.960 -0.000 0.000 0.297 201 G C -1.752 173.168 174.900 0.033 0.000 1.430 201 G CA -0.478 44.635 45.100 0.022 0.000 1.040 201 G HN 1.022 nan 8.290 nan 0.000 0.530 202 I N 1.599 122.184 120.570 0.024 0.000 2.569 202 I HA 0.717 4.887 4.170 -0.000 0.000 0.290 202 I C -1.420 174.717 176.117 0.033 0.000 1.088 202 I CA -1.142 60.171 61.300 0.022 0.000 1.047 202 I CB 1.696 39.692 38.000 -0.007 0.000 1.237 202 I HN 0.393 nan 8.210 nan 0.000 0.421 203 L N 7.655 128.903 121.223 0.043 0.000 2.388 203 L HA 0.609 4.949 4.340 -0.000 0.000 0.264 203 L C -0.888 176.007 176.870 0.043 0.000 0.998 203 L CA -0.741 54.127 54.840 0.045 0.000 0.817 203 L CB 2.388 44.478 42.059 0.052 0.000 1.338 203 L HN 0.534 nan 8.230 nan 0.000 0.414 204 I N 1.628 122.220 120.570 0.037 0.000 2.404 204 I HA 0.429 4.599 4.170 -0.000 0.000 0.293 204 I C -0.528 175.607 176.117 0.031 0.000 0.992 204 I CA -0.823 60.496 61.300 0.033 0.000 1.149 204 I CB 1.805 39.817 38.000 0.020 0.000 1.315 204 I HN 0.275 nan 8.210 nan 0.000 0.446 205 V N 7.350 127.277 119.914 0.023 0.000 2.521 205 V HA 0.090 4.210 4.120 -0.000 0.000 0.286 205 V C 0.524 176.630 176.094 0.020 0.000 1.034 205 V CA 0.047 62.357 62.300 0.017 0.000 1.045 205 V CB 0.834 32.648 31.823 -0.014 0.000 0.974 205 V HN 0.875 nan 8.190 nan 0.000 0.480 206 D N 2.320 122.746 120.400 0.043 0.000 2.535 206 D HA 0.407 5.047 4.640 -0.000 0.000 0.229 206 D C 0.323 176.648 176.300 0.043 0.000 1.238 206 D CA 0.506 54.506 54.000 0.000 0.000 0.824 206 D CB 1.015 41.807 40.800 -0.013 0.000 1.045 206 D HN 0.768 nan 8.370 nan 0.000 0.500 207 G N -0.965 107.905 108.800 0.117 0.000 2.343 207 G HA2 0.315 4.275 3.960 -0.000 0.000 0.289 207 G HA3 0.315 4.275 3.960 -0.000 0.000 0.289 207 G C -1.899 173.110 174.900 0.183 0.000 1.295 207 G CA -0.350 44.878 45.100 0.214 0.000 0.869 207 G HN 0.349 nan 8.290 nan 0.000 0.522 208 C N 2.005 121.433 119.300 0.213 0.000 2.446 208 C HA 0.759 5.219 4.460 -0.000 0.000 0.329 208 C C -1.177 173.679 174.990 -0.224 0.000 1.166 208 C CA -1.266 57.741 59.018 -0.018 0.000 1.341 208 C CB 1.565 29.308 27.740 0.005 0.000 1.970 208 C HN 0.599 nan 8.230 nan 0.000 0.452 209 P HA -0.094 nan 4.420 nan 0.000 0.220 209 P C 1.264 178.078 177.300 -0.809 0.000 1.148 209 P CA 1.553 63.809 63.100 -1.407 0.000 0.803 209 P CB -0.032 30.904 31.700 -1.274 0.000 0.782 210 F N 0.400 120.153 119.950 -0.329 0.000 2.502 210 F HA 0.034 4.561 4.527 0.000 0.000 0.298 210 F C 1.884 177.631 175.800 -0.088 0.000 1.111 210 F CA 0.469 58.359 58.000 -0.183 0.000 1.445 210 F CB -0.208 38.724 39.000 -0.114 0.000 1.081 210 F HN -0.107 nan 8.300 nan 0.000 0.558 211 K N -1.430 119.034 120.400 0.107 0.000 2.506 211 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 211 K C 0.674 177.435 176.600 0.268 0.000 1.045 211 K CA -0.369 56.017 56.287 0.165 0.000 1.074 211 K CB 0.108 32.701 32.500 0.155 0.000 0.842 211 K HN 0.066 nan 8.250 nan 0.000 0.514 212 W N 2.972 124.299 121.300 0.044 0.000 2.318 212 W HA -0.223 4.437 4.660 -0.000 0.000 0.313 212 W C 1.669 178.219 176.519 0.051 0.000 1.221 212 W CA 1.929 59.297 57.345 0.038 0.000 1.266 212 W CB -0.883 28.562 29.460 -0.024 0.000 1.150 212 W HN 0.330 nan 8.180 nan 0.000 0.496 213 D N 0.325 120.898 120.400 0.288 0.000 2.182 213 D HA -0.254 4.386 4.640 -0.000 0.000 0.201 213 D C 1.319 177.700 176.300 0.135 0.000 0.986 213 D CA 1.866 55.971 54.000 0.176 0.000 0.847 213 D CB -1.327 39.553 40.800 0.134 0.000 0.942 213 D HN 0.514 nan 8.370 nan 0.000 0.467 214 E N -0.235 120.049 120.200 0.140 0.000 2.403 214 E HA 0.238 4.588 4.350 -0.000 0.000 0.187 214 E C 1.057 177.726 176.600 0.114 0.000 1.073 214 E CA 0.230 56.695 56.400 0.109 0.000 0.888 214 E CB -0.657 29.100 29.700 0.096 0.000 1.035 214 E HN 0.262 nan 8.360 nan 0.000 0.471 215 G N 1.916 110.799 108.800 0.138 0.000 2.160 215 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 215 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 215 G C -0.047 174.950 174.900 0.161 0.000 1.022 215 G CA 0.222 45.403 45.100 0.135 0.000 0.741 215 G HN 0.447 nan 8.290 nan 0.000 0.508 216 D N -0.198 120.333 120.400 0.218 0.000 3.085 216 D HA 0.382 5.022 4.640 -0.000 0.000 0.243 216 D C -0.279 176.214 176.300 0.322 0.000 1.232 216 D CA -0.161 53.977 54.000 0.231 0.000 0.913 216 D CB -0.429 40.509 40.800 0.230 0.000 1.108 216 D HN 0.216 nan 8.370 nan 0.000 0.468 217 F N 0.584 120.567 119.950 0.054 0.000 2.556 217 F HA 0.325 4.852 4.527 -0.000 0.000 0.314 217 F C -1.004 174.791 175.800 -0.008 0.000 1.106 217 F CA -1.320 56.672 58.000 -0.012 0.000 0.911 217 F CB 1.742 40.629 39.000 -0.188 0.000 1.190 217 F HN -0.281 nan 8.300 nan 0.000 0.448 218 D N 4.461 124.309 120.400 -0.921 0.000 2.396 218 D HA 0.263 4.903 4.640 -0.000 0.000 0.225 218 D C 0.834 176.458 176.300 -1.126 0.000 1.121 218 D CA 0.067 53.623 54.000 -0.740 0.000 0.853 218 D CB 0.591 41.161 40.800 -0.383 0.000 1.043 218 D HN 0.443 nan 8.370 nan 0.000 0.500 219 N N 2.318 120.597 118.700 -0.702 0.000 2.223 219 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 219 N C -0.249 175.117 175.510 -0.241 0.000 1.016 219 N CA 0.968 53.792 53.050 -0.377 0.000 0.863 219 N CB 0.161 38.584 38.487 -0.106 0.000 0.983 219 N HN 0.454 nan 8.380 nan 0.000 0.429 220 N N 0.329 118.897 118.700 -0.220 0.000 2.260 220 N HA 0.276 5.016 4.740 -0.000 0.000 0.293 220 N C -0.566 174.867 175.510 -0.127 0.000 1.058 220 N CA -0.423 52.548 53.050 -0.131 0.000 0.824 220 N CB 2.379 40.818 38.487 -0.080 0.000 1.551 220 N HN -0.070 nan 8.380 nan 0.000 0.475 221 L N 0.995 122.163 121.223 -0.092 0.000 2.483 221 L HA 0.137 4.477 4.340 -0.000 0.000 0.276 221 L C 0.576 177.420 176.870 -0.042 0.000 1.213 221 L CA -0.528 54.272 54.840 -0.066 0.000 0.843 221 L CB 0.321 42.355 42.059 -0.042 0.000 1.107 221 L HN 0.165 nan 8.230 nan 0.000 0.487 222 V N 4.835 124.734 119.914 -0.025 0.000 2.475 222 V HA -0.061 4.059 4.120 -0.000 0.000 0.292 222 V C -1.130 174.973 176.094 0.015 0.000 1.003 222 V CA -0.661 61.639 62.300 0.000 0.000 1.120 222 V CB 0.408 32.242 31.823 0.020 0.000 0.937 222 V HN 0.733 nan 8.190 nan 0.000 0.476 223 P HA -0.265 nan 4.420 nan 0.000 0.210 223 P C 1.746 179.076 177.300 0.050 0.000 1.151 223 P CA 1.614 64.733 63.100 0.031 0.000 0.949 223 P CB -0.063 31.662 31.700 0.041 0.000 0.786 224 H N -1.027 118.040 119.070 -0.004 0.000 2.421 224 H HA -0.121 4.435 4.556 0.000 0.000 0.298 224 H C 1.890 177.220 175.328 0.003 0.000 1.087 224 H CA 1.333 57.381 56.048 0.001 0.000 1.330 224 H CB 0.041 29.805 29.762 0.003 0.000 1.388 224 H HN 0.097 nan 8.280 nan 0.000 0.526 225 Q N 0.371 120.204 119.800 0.054 0.000 2.083 225 Q HA -0.088 4.252 4.340 -0.000 0.000 0.198 225 Q C 2.585 178.564 176.000 -0.034 0.000 0.969 225 Q CA 0.495 56.307 55.803 0.016 0.000 0.838 225 Q CB -0.474 28.296 28.738 0.053 0.000 0.900 225 Q HN 0.379 nan 8.270 nan 0.000 0.436 226 L N 1.462 122.668 121.223 -0.028 0.000 2.046 226 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 226 L C 2.180 179.012 176.870 -0.065 0.000 1.077 226 L CA 1.959 56.777 54.840 -0.037 0.000 0.747 226 L CB -0.567 41.474 42.059 -0.030 0.000 0.896 226 L HN 0.228 nan 8.230 nan 0.000 0.432 227 E N -0.714 119.429 120.200 -0.094 0.000 2.058 227 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 227 E C 1.886 178.404 176.600 -0.137 0.000 0.997 227 E CA 1.421 57.750 56.400 -0.120 0.000 0.801 227 E CB -0.031 29.573 29.700 -0.159 0.000 0.746 227 E HN 0.589 nan 8.360 nan 0.000 0.450 228 N N 0.417 119.006 118.700 -0.185 0.000 2.120 228 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 228 N C 1.879 177.343 175.510 -0.076 0.000 1.024 228 N CA 1.286 54.250 53.050 -0.142 0.000 0.852 228 N CB -0.352 38.048 38.487 -0.144 0.000 1.003 228 N HN 0.302 nan 8.380 nan 0.000 0.424 229 M N 0.638 120.202 119.600 -0.060 0.000 2.117 229 M HA -0.072 4.408 4.480 -0.000 0.000 0.262 229 M C 1.823 178.093 176.300 -0.049 0.000 1.065 229 M CA 1.262 56.538 55.300 -0.040 0.000 1.114 229 M CB -0.010 32.576 32.600 -0.023 0.000 1.361 229 M HN 0.014 nan 8.290 nan 0.000 0.408 230 I N 0.234 120.769 120.570 -0.059 0.000 2.226 230 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 230 I C 2.239 178.306 176.117 -0.083 0.000 1.100 230 I CA 1.354 62.612 61.300 -0.070 0.000 1.374 230 I CB -0.408 37.547 38.000 -0.075 0.000 1.057 230 I HN 0.290 nan 8.210 nan 0.000 0.413 231 K N 0.769 121.130 120.400 -0.066 0.000 2.057 231 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 231 K C 2.079 178.673 176.600 -0.011 0.000 1.049 231 K CA 1.411 57.679 56.287 -0.031 0.000 0.931 231 K CB -0.185 32.312 32.500 -0.005 0.000 0.714 231 K HN 0.299 nan 8.250 nan 0.000 0.440 232 I N 1.031 121.583 120.570 -0.029 0.000 2.179 232 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 232 I C 2.569 178.657 176.117 -0.049 0.000 1.088 232 I CA 1.247 62.528 61.300 -0.032 0.000 1.357 232 I CB -0.456 37.518 38.000 -0.044 0.000 1.051 232 I HN 0.142 nan 8.210 nan 0.000 0.409 233 A N 0.919 123.700 122.820 -0.065 0.000 1.902 233 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 233 A C 2.320 179.826 177.584 -0.131 0.000 1.181 233 A CA 1.430 53.412 52.037 -0.092 0.000 0.623 233 A CB -0.863 18.091 19.000 -0.077 0.000 0.818 233 A HN 0.381 nan 8.150 nan 0.000 0.443 234 L N -0.838 120.313 121.223 -0.120 0.000 2.056 234 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 234 L C 2.830 179.731 176.870 0.052 0.000 1.078 234 L CA 1.051 55.804 54.840 -0.145 0.000 0.749 234 L CB -0.770 41.012 42.059 -0.463 0.000 0.901 234 L HN 0.504 nan 8.230 nan 0.000 0.433 235 G N -0.504 108.375 108.800 0.132 0.000 2.418 235 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 235 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 235 G C 1.771 176.695 174.900 0.039 0.000 1.158 235 G CA 0.784 45.999 45.100 0.191 0.000 0.771 235 G HN 0.458 nan 8.290 nan 0.000 0.545 236 A N 0.129 122.920 122.820 -0.049 0.000 1.877 236 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 236 A C 2.592 180.080 177.584 -0.159 0.000 1.186 236 A CA 1.779 53.758 52.037 -0.097 0.000 0.620 236 A CB -1.105 17.826 19.000 -0.116 0.000 0.822 236 A HN 0.407 nan 8.150 nan 0.000 0.443 237 C N -0.983 118.131 119.300 -0.309 0.000 2.398 237 C HA -0.038 4.422 4.460 -0.000 0.000 0.276 237 C C 3.337 178.077 174.990 -0.417 0.000 1.222 237 C CA 0.971 59.635 59.018 -0.590 0.000 1.746 237 C CB -1.412 25.501 27.740 -1.379 0.000 2.039 237 C HN 0.701 nan 8.230 nan 0.000 0.470 238 A N 0.320 123.041 122.820 -0.165 0.000 1.877 238 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 238 A C 2.171 179.795 177.584 0.066 0.000 1.186 238 A CA 1.734 53.856 52.037 0.141 0.000 0.620 238 A CB -0.481 18.692 19.000 0.289 0.000 0.822 238 A HN 0.698 nan 8.150 nan 0.000 0.443 239 K N -0.494 119.917 120.400 0.019 0.000 2.026 239 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 239 K C 1.888 178.499 176.600 0.018 0.000 1.048 239 K CA 1.504 57.797 56.287 0.010 0.000 0.929 239 K CB -0.422 32.070 32.500 -0.013 0.000 0.713 239 K HN 0.460 nan 8.250 nan 0.000 0.439 240 L N 0.471 121.696 121.223 0.003 0.000 2.131 240 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 240 L C 2.536 179.504 176.870 0.164 0.000 1.092 240 L CA 0.906 55.782 54.840 0.060 0.000 0.759 240 L CB -0.499 41.572 42.059 0.020 0.000 0.903 240 L HN 0.214 nan 8.230 nan 0.000 0.435 241 A N 0.182 123.072 122.820 0.117 0.000 1.933 241 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 241 A C 2.452 180.155 177.584 0.198 0.000 1.175 241 A CA 2.148 54.300 52.037 0.190 0.000 0.628 241 A CB -0.988 18.131 19.000 0.199 0.000 0.814 241 A HN 0.528 nan 8.150 nan 0.000 0.444 242 T N -1.479 113.147 114.554 0.120 0.000 2.803 242 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 242 T C 1.646 176.367 174.700 0.035 0.000 1.052 242 T CA 1.685 63.828 62.100 0.072 0.000 1.136 242 T CB -0.444 68.447 68.868 0.037 0.000 0.864 242 T HN 0.572 nan 8.240 nan 0.000 0.467 243 K N -0.084 120.320 120.400 0.007 0.000 2.362 243 K HA -0.007 4.313 4.320 -0.000 0.000 0.200 243 K C 1.121 177.515 176.600 -0.342 0.000 1.046 243 K CA 1.119 57.298 56.287 -0.181 0.000 0.952 243 K CB -0.147 32.189 32.500 -0.273 0.000 0.753 243 K HN 0.549 nan 8.250 nan 0.000 0.466 244 Y N -0.293 120.014 120.300 0.012 0.000 2.445 244 Y HA 0.300 4.850 4.550 0.000 0.000 0.247 244 Y C 1.008 176.918 175.900 0.016 0.000 1.129 244 Y CA -0.642 57.466 58.100 0.014 0.000 1.251 244 Y CB 0.274 38.743 38.460 0.016 0.000 1.176 244 Y HN -0.069 nan 8.280 nan 0.000 0.522 245 A N 0.000 122.900 122.820 0.133 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.089 52.037 0.087 0.000 0.836 245 A CB 0.000 19.041 19.000 0.068 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486