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 3i23_1_B DATA FIRST_RESID 2 DATA SEQUENCE TVKXGFIGFG KSANRYHLPY VXIRETLEVK TIFDLHVNEK AAAPFKEKGV DATA SEQUENCE NFTADLNELL TDPEIELITI CTPAHTHYDL AKQAILAGKS VIVEKPFCDT DATA SEQUENCE LEHAEELFAL GQEKGVVVXP YQNRRFDGDY LAXKQVVEQG FLGEINEVET DATA SEQUENCE HIDYYRPGSI TEQGPKENGS FYGLGIHLXD RXIALFGRPD QVTYDIRNNE DATA SEQUENCE VSEAVDNYFD VDLHYGSKLK VKVKTNHSVA SPYPRFIVHG SNGSFIKYGE DATA SEQUENCE DQQENDLKAG IXPDAPGFGE DSPXYYGEVT YRNGNGDWIK KQIKTPVGDY DATA SEQUENCE GRYYDAVYET LKNGAPQLVT KEQALTNIEI LEAGFLNPSP SVYHLKE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.821 174.700 0.202 0.000 1.109 2 T CA 0.000 62.231 62.100 0.218 0.000 1.349 2 T CB 0.000 68.937 68.868 0.115 0.000 0.612 3 V N 3.152 123.231 119.914 0.275 0.000 2.406 3 V HA 0.454 4.581 4.120 0.012 0.000 0.272 3 V C 0.492 176.650 176.094 0.108 0.000 1.043 3 V CA -0.666 61.741 62.300 0.177 0.000 0.915 3 V CB 0.922 32.890 31.823 0.243 0.000 0.988 3 V HN 0.792 nan 8.190 nan 0.000 0.466 7 F N -0.027 119.867 119.950 -0.094 0.000 2.547 7 F HA 0.569 5.103 4.527 0.012 0.000 0.316 7 F C -0.121 175.684 175.800 0.009 0.000 1.121 7 F CA -0.851 57.107 58.000 -0.071 0.000 0.911 7 F CB 2.368 41.313 39.000 -0.092 0.000 1.179 7 F HN 0.124 nan 8.300 nan 0.000 0.443 8 I N 3.770 124.436 120.570 0.160 0.000 2.313 8 I HA 0.547 4.725 4.170 0.012 0.000 0.286 8 I C 0.301 176.577 176.117 0.265 0.000 1.091 8 I CA -0.222 61.201 61.300 0.205 0.000 1.216 8 I CB -0.000 38.015 38.000 0.025 0.000 1.434 8 I HN 0.673 nan 8.210 nan 0.000 0.487 9 G N 5.341 114.345 108.800 0.339 0.000 2.697 9 G HA2 -0.078 3.890 3.960 0.012 0.000 0.684 9 G HA3 -0.078 3.890 3.960 0.012 0.000 0.684 9 G C -1.091 173.970 174.900 0.267 0.000 1.274 9 G CA -0.827 44.421 45.100 0.247 0.000 0.806 9 G HN 0.327 nan 8.290 nan 0.000 0.644 10 F N 2.551 122.515 119.950 0.023 0.000 2.733 10 F HA 0.568 5.103 4.527 0.013 0.000 0.380 10 F C 0.978 176.787 175.800 0.014 0.000 1.324 10 F CA 0.254 58.241 58.000 -0.021 0.000 1.178 10 F CB 0.125 39.145 39.000 0.034 0.000 1.093 10 F HN 0.881 nan 8.300 nan 0.000 0.512 11 G N 1.198 109.966 108.800 -0.053 0.000 2.504 11 G HA2 0.105 4.073 3.960 0.012 0.000 0.257 11 G HA3 0.105 4.073 3.960 0.012 0.000 0.257 11 G C 0.937 175.754 174.900 -0.139 0.000 1.451 11 G CA -0.037 45.012 45.100 -0.086 0.000 1.059 11 G HN 0.311 nan 8.290 nan 0.000 0.550 12 K N -0.723 119.657 120.400 -0.033 0.000 2.148 12 K HA -0.001 4.326 4.320 0.012 0.000 0.204 12 K C 2.397 179.061 176.600 0.107 0.000 1.050 12 K CA 1.531 57.822 56.287 0.006 0.000 0.942 12 K CB -0.485 32.047 32.500 0.052 0.000 0.724 12 K HN 0.199 nan 8.250 nan 0.000 0.446 13 S N 1.495 117.309 115.700 0.190 0.000 2.368 13 S HA -0.103 4.375 4.470 0.012 0.000 0.225 13 S C 2.234 177.065 174.600 0.384 0.000 1.030 13 S CA 1.278 59.698 58.200 0.368 0.000 0.999 13 S CB -0.315 63.066 63.200 0.302 0.000 0.844 13 S HN 0.557 nan 8.310 nan 0.000 0.459 14 A N 2.614 125.547 122.820 0.188 0.000 1.858 14 A HA -0.093 4.235 4.320 0.012 0.000 0.216 14 A C 1.735 179.307 177.584 -0.020 0.000 1.190 14 A CA 1.362 53.440 52.037 0.069 0.000 0.617 14 A CB -0.696 18.223 19.000 -0.135 0.000 0.827 14 A HN 0.485 nan 8.150 nan 0.000 0.443 15 N N -1.035 117.595 118.700 -0.116 0.000 2.609 15 N HA -0.066 4.681 4.740 0.012 0.000 0.190 15 N C 1.486 176.989 175.510 -0.011 0.000 1.157 15 N CA 0.893 53.895 53.050 -0.078 0.000 0.918 15 N CB 0.014 38.399 38.487 -0.170 0.000 0.978 15 N HN 0.666 nan 8.380 nan 0.000 0.448 16 R N -1.050 119.446 120.500 -0.007 0.000 2.320 16 R HA 0.088 4.435 4.340 0.012 0.000 0.193 16 R C 0.875 177.012 176.300 -0.272 0.000 0.885 16 R CA 0.141 56.129 56.100 -0.186 0.000 1.085 16 R CB 0.226 30.319 30.300 -0.346 0.000 1.253 16 R HN 0.019 nan 8.270 nan 0.000 0.636 17 Y N -0.727 119.702 120.300 0.215 0.000 2.524 17 Y HA 0.262 4.820 4.550 0.013 0.000 0.270 17 Y C 2.020 178.009 175.900 0.148 0.000 1.094 17 Y CA 0.396 58.625 58.100 0.215 0.000 1.276 17 Y CB 0.294 38.749 38.460 -0.009 0.000 1.130 17 Y HN 0.100 nan 8.280 nan 0.000 0.536 18 H N -0.921 118.373 119.070 0.373 0.000 2.348 18 H HA 0.123 4.687 4.556 0.012 0.000 0.313 18 H C 2.167 177.632 175.328 0.228 0.000 1.051 18 H CA 0.738 56.982 56.048 0.326 0.000 1.420 18 H CB -0.363 29.623 29.762 0.373 0.000 1.484 18 H HN 0.182 nan 8.280 nan 0.000 0.609 19 L N 0.858 122.203 121.223 0.202 0.000 2.013 19 L HA -0.146 4.201 4.340 0.012 0.000 0.212 19 L C -0.399 176.561 176.870 0.149 0.000 1.073 19 L CA 1.467 56.351 54.840 0.074 0.000 0.753 19 L CB -1.427 40.591 42.059 -0.069 0.000 0.890 19 L HN 0.231 nan 8.230 nan 0.000 0.432 20 P HA -0.181 nan 4.420 nan 0.000 0.219 20 P C 0.900 178.115 177.300 -0.142 0.000 1.146 20 P CA 1.506 64.570 63.100 -0.060 0.000 0.808 20 P CB 0.004 31.580 31.700 -0.207 0.000 0.779 21 Y N -1.815 118.497 120.300 0.020 0.000 2.389 21 Y HA 0.017 4.575 4.550 0.013 0.000 0.292 21 Y C 1.616 177.501 175.900 -0.025 0.000 1.117 21 Y CA -0.007 58.100 58.100 0.012 0.000 1.195 21 Y CB -0.728 37.797 38.460 0.109 0.000 1.076 21 Y HN -0.305 nan 8.280 nan 0.000 0.548 25 R N 2.536 123.033 120.500 -0.005 0.000 2.294 25 R HA 0.373 4.721 4.340 0.012 0.000 0.319 25 R C 0.249 176.526 176.300 -0.039 0.000 0.984 25 R CA -0.395 55.689 56.100 -0.027 0.000 0.861 25 R CB 1.559 31.842 30.300 -0.029 0.000 1.104 25 R HN 0.169 nan 8.270 nan 0.000 0.451 26 E N 0.853 121.021 120.200 -0.053 0.000 2.435 26 E HA -0.079 4.279 4.350 0.012 0.000 0.195 26 E C 1.149 177.708 176.600 -0.069 0.000 1.029 26 E CA 1.056 57.430 56.400 -0.043 0.000 0.865 26 E CB 0.413 30.095 29.700 -0.031 0.000 0.833 26 E HN 0.663 nan 8.360 nan 0.000 0.510 27 T N -1.079 113.378 114.554 -0.162 0.000 3.118 27 T HA 0.035 4.393 4.350 0.012 0.000 0.260 27 T C 0.560 175.175 174.700 -0.141 0.000 1.139 27 T CA 0.132 62.044 62.100 -0.314 0.000 1.085 27 T CB 0.116 68.460 68.868 -0.873 0.000 0.934 27 T HN -0.163 nan 8.240 nan 0.000 0.518 28 L N 1.039 122.228 121.223 -0.056 0.000 2.346 28 L HA 0.618 4.966 4.340 0.012 0.000 0.274 28 L C -0.535 176.357 176.870 0.036 0.000 1.007 28 L CA -0.955 53.904 54.840 0.031 0.000 0.818 28 L CB 2.047 44.116 42.059 0.017 0.000 1.284 28 L HN 0.237 nan 8.230 nan 0.000 0.424 29 E N 2.270 122.502 120.200 0.053 0.000 2.283 29 E HA 0.398 4.756 4.350 0.012 0.000 0.258 29 E C -1.582 175.043 176.600 0.040 0.000 0.893 29 E CA -0.535 55.891 56.400 0.043 0.000 0.798 29 E CB 1.551 31.275 29.700 0.041 0.000 1.242 29 E HN 0.346 nan 8.360 nan 0.000 0.414 30 V N 6.242 126.186 119.914 0.050 0.000 2.370 30 V HA 0.071 4.199 4.120 0.012 0.000 0.257 30 V C 1.339 177.438 176.094 0.007 0.000 1.064 30 V CA 0.145 62.479 62.300 0.056 0.000 0.975 30 V CB 0.756 32.641 31.823 0.103 0.000 1.067 30 V HN 0.692 nan 8.190 nan 0.000 0.485 31 K N 2.876 123.270 120.400 -0.009 0.000 2.128 31 K HA 0.077 4.404 4.320 0.012 0.000 0.202 31 K C 0.395 176.954 176.600 -0.067 0.000 1.050 31 K CA 0.863 57.134 56.287 -0.026 0.000 0.966 31 K CB 0.401 32.891 32.500 -0.016 0.000 0.759 31 K HN 0.673 nan 8.250 nan 0.000 0.454 32 T N 1.250 115.755 114.554 -0.082 0.000 2.912 32 T HA 0.446 4.803 4.350 0.012 0.000 0.299 32 T C -1.026 173.574 174.700 -0.166 0.000 1.052 32 T CA -0.704 61.318 62.100 -0.130 0.000 0.996 32 T CB 1.949 70.780 68.868 -0.062 0.000 1.070 32 T HN -0.064 nan 8.240 nan 0.000 0.465 33 I N 3.116 123.459 120.570 -0.378 0.000 2.436 33 I HA 0.495 4.672 4.170 0.012 0.000 0.289 33 I C -0.865 175.139 176.117 -0.188 0.000 1.010 33 I CA -0.942 60.106 61.300 -0.421 0.000 1.098 33 I CB 1.534 38.779 38.000 -1.257 0.000 1.266 33 I HN 0.650 nan 8.210 nan 0.000 0.434 34 F N 6.308 126.199 119.950 -0.098 0.000 2.480 34 F HA 0.680 5.214 4.527 0.012 0.000 0.329 34 F C -0.706 175.127 175.800 0.054 0.000 1.091 34 F CA -0.036 57.951 58.000 -0.022 0.000 0.972 34 F CB 1.287 40.275 39.000 -0.021 0.000 1.150 34 F HN 0.450 nan 8.300 nan 0.000 0.467 35 D N 4.902 124.609 120.400 -1.156 0.000 2.787 35 D HA 0.125 4.773 4.640 0.012 0.000 0.215 35 D C -0.075 175.759 176.300 -0.776 0.000 1.246 35 D CA -0.369 53.147 54.000 -0.806 0.000 0.798 35 D CB 1.833 42.555 40.800 -0.130 0.000 1.649 35 D HN 0.517 nan 8.370 nan 0.000 0.507 36 L N 1.987 122.856 121.223 -0.591 0.000 2.046 36 L HA -0.036 4.312 4.340 0.012 0.000 0.208 36 L C 0.984 177.505 176.870 -0.581 0.000 1.077 36 L CA 1.489 56.023 54.840 -0.511 0.000 0.747 36 L CB -0.479 41.330 42.059 -0.417 0.000 0.896 36 L HN 0.457 nan 8.230 nan 0.000 0.432 37 H N -0.978 118.047 119.070 -0.075 0.000 2.541 37 H HA 0.376 4.939 4.556 0.012 0.000 0.246 37 H C -0.289 175.043 175.328 0.006 0.000 1.341 37 H CA -0.813 55.219 56.048 -0.027 0.000 1.469 37 H CB 0.408 30.168 29.762 -0.004 0.000 1.472 37 H HN -0.188 nan 8.280 nan 0.000 0.503 38 V N 2.166 122.121 119.914 0.068 0.000 3.376 38 V HA -0.067 4.061 4.120 0.012 0.000 0.303 38 V C 1.108 177.268 176.094 0.111 0.000 1.100 38 V CA -0.117 62.245 62.300 0.103 0.000 1.126 38 V CB 0.898 32.699 31.823 -0.036 0.000 1.085 38 V HN 0.640 nan 8.190 nan 0.000 0.480 39 N N 1.175 119.982 118.700 0.177 0.000 2.511 39 N HA 0.188 4.935 4.740 0.012 0.000 0.249 39 N C 0.479 176.005 175.510 0.027 0.000 0.971 39 N CA -0.359 52.766 53.050 0.125 0.000 0.938 39 N CB 1.680 40.273 38.487 0.176 0.000 1.131 39 N HN 0.584 nan 8.380 nan 0.000 0.505 40 E N 2.236 122.410 120.200 -0.042 0.000 2.153 40 E HA -0.144 4.214 4.350 0.012 0.000 0.194 40 E C 1.324 177.892 176.600 -0.052 0.000 0.988 40 E CA 1.147 57.489 56.400 -0.098 0.000 0.811 40 E CB 0.206 29.862 29.700 -0.073 0.000 0.746 40 E HN 0.551 nan 8.360 nan 0.000 0.466 41 K N 0.459 120.855 120.400 -0.007 0.000 2.009 41 K HA -0.063 4.265 4.320 0.012 0.000 0.210 41 K C 1.775 178.395 176.600 0.034 0.000 1.049 41 K CA 1.745 58.035 56.287 0.005 0.000 0.929 41 K CB -0.502 32.004 32.500 0.010 0.000 0.714 41 K HN 0.103 nan 8.250 nan 0.000 0.440 42 A N -0.401 122.482 122.820 0.104 0.000 2.123 42 A HA 0.235 4.563 4.320 0.012 0.000 0.214 42 A C 2.078 179.912 177.584 0.417 0.000 1.152 42 A CA 1.194 53.371 52.037 0.233 0.000 0.728 42 A CB -0.442 18.705 19.000 0.246 0.000 0.814 42 A HN 0.388 nan 8.150 nan 0.000 0.464 43 A N -0.252 122.649 122.820 0.134 0.000 2.072 43 A HA 0.395 4.722 4.320 0.012 0.000 0.216 43 A C 2.307 179.853 177.584 -0.064 0.000 1.156 43 A CA 1.302 53.185 52.037 -0.255 0.000 0.701 43 A CB -0.659 17.621 19.000 -1.200 0.000 0.816 43 A HN 0.802 nan 8.150 nan 0.000 0.458 44 A N 1.463 124.259 122.820 -0.040 0.000 1.849 44 A HA -0.121 4.207 4.320 0.012 0.000 0.217 44 A C 0.450 178.027 177.584 -0.011 0.000 1.202 44 A CA 1.922 53.941 52.037 -0.031 0.000 0.629 44 A CB -1.770 17.207 19.000 -0.038 0.000 0.834 44 A HN 0.477 nan 8.150 nan 0.000 0.447 45 P HA -0.153 nan 4.420 nan 0.000 0.221 45 P C 0.985 178.181 177.300 -0.174 0.000 1.145 45 P CA 1.159 64.152 63.100 -0.179 0.000 0.795 45 P CB -0.169 31.338 31.700 -0.322 0.000 0.775 46 F N 0.945 120.953 119.950 0.097 0.000 2.148 46 F HA 0.094 4.628 4.527 0.013 0.000 0.285 46 F C 2.598 178.493 175.800 0.158 0.000 1.092 46 F CA 1.041 59.135 58.000 0.157 0.000 1.218 46 F CB -1.182 38.007 39.000 0.315 0.000 1.059 46 F HN -0.258 nan 8.300 nan 0.000 0.490 47 K N 0.331 120.979 120.400 0.413 0.000 2.077 47 K HA -0.294 4.034 4.320 0.012 0.000 0.213 47 K C 2.004 178.693 176.600 0.147 0.000 1.051 47 K CA 2.059 58.505 56.287 0.265 0.000 0.929 47 K CB -0.444 32.132 32.500 0.127 0.000 0.715 47 K HN 0.315 nan 8.250 nan 0.000 0.451 48 E N 1.027 121.286 120.200 0.097 0.000 2.204 48 E HA -0.185 4.173 4.350 0.012 0.000 0.195 48 E C 1.534 178.165 176.600 0.052 0.000 0.990 48 E CA 1.103 57.532 56.400 0.050 0.000 0.821 48 E CB 0.197 29.905 29.700 0.013 0.000 0.750 48 E HN 0.252 nan 8.360 nan 0.000 0.477 49 K N -1.445 119.002 120.400 0.079 0.000 2.296 49 K HA -0.002 4.325 4.320 0.012 0.000 0.200 49 K C 1.199 177.844 176.600 0.075 0.000 1.048 49 K CA 0.742 57.071 56.287 0.069 0.000 0.966 49 K CB 0.572 33.126 32.500 0.090 0.000 0.754 49 K HN 0.262 nan 8.250 nan 0.000 0.466 50 G N 0.626 109.482 108.800 0.093 0.000 2.273 50 G HA2 -0.153 3.815 3.960 0.012 0.000 0.162 50 G HA3 -0.153 3.815 3.960 0.012 0.000 0.162 50 G C -0.126 174.816 174.900 0.070 0.000 1.006 50 G CA -0.521 44.622 45.100 0.071 0.000 0.704 50 G HN 0.033 nan 8.290 nan 0.000 0.487 51 V N 2.102 122.079 119.914 0.104 0.000 2.488 51 V HA 0.411 4.539 4.120 0.012 0.000 0.277 51 V C 0.394 176.508 176.094 0.032 0.000 1.046 51 V CA -0.798 61.516 62.300 0.023 0.000 0.986 51 V CB 1.508 33.316 31.823 -0.024 0.000 0.989 51 V HN 0.354 nan 8.190 nan 0.000 0.475 52 N N 3.218 121.877 118.700 -0.067 0.000 2.456 52 N HA 0.481 5.228 4.740 0.012 0.000 0.288 52 N C -1.051 174.363 175.510 -0.160 0.000 1.059 52 N CA -0.209 52.840 53.050 -0.002 0.000 0.946 52 N CB 1.293 39.780 38.487 0.000 0.000 1.150 52 N HN 0.444 nan 8.380 nan 0.000 0.479 53 F N -0.072 119.817 119.950 -0.101 0.000 2.509 53 F HA 0.504 5.038 4.527 0.012 0.000 0.334 53 F C 1.084 176.837 175.800 -0.078 0.000 1.060 53 F CA -0.370 57.542 58.000 -0.147 0.000 0.997 53 F CB 2.059 40.918 39.000 -0.235 0.000 1.271 53 F HN 0.231 nan 8.300 nan 0.000 0.488 54 T N -0.770 113.849 114.554 0.108 0.000 2.907 54 T HA 0.532 4.890 4.350 0.012 0.000 0.344 54 T C -0.977 173.713 174.700 -0.016 0.000 1.675 54 T CA -0.077 62.072 62.100 0.083 0.000 1.076 54 T CB 1.156 70.106 68.868 0.138 0.000 1.483 54 T HN 0.755 nan 8.240 nan 0.000 0.487 55 A N 2.073 124.888 122.820 -0.008 0.000 2.503 55 A HA 0.505 4.833 4.320 0.012 0.000 0.263 55 A C 0.132 177.856 177.584 0.234 0.000 1.258 55 A CA 0.040 52.000 52.037 -0.129 0.000 0.936 55 A CB -0.259 18.667 19.000 -0.122 0.000 1.070 55 A HN 0.732 nan 8.150 nan 0.000 0.522 56 D N -0.310 120.323 120.400 0.389 0.000 2.453 56 D HA 0.381 5.028 4.640 0.012 0.000 0.238 56 D C 0.922 177.342 176.300 0.199 0.000 1.088 56 D CA -0.535 53.651 54.000 0.309 0.000 0.854 56 D CB 0.916 41.792 40.800 0.127 0.000 1.076 56 D HN -0.037 nan 8.370 nan 0.000 0.533 57 L N 4.501 125.647 121.223 -0.127 0.000 2.079 57 L HA -0.115 4.233 4.340 0.012 0.000 0.210 57 L C 1.248 177.939 176.870 -0.298 0.000 1.081 57 L CA 1.961 56.407 54.840 -0.657 0.000 0.752 57 L CB -0.830 40.810 42.059 -0.699 0.000 0.896 57 L HN 0.559 nan 8.230 nan 0.000 0.433 58 N N -0.766 117.843 118.700 -0.152 0.000 2.069 58 N HA -0.279 4.468 4.740 0.012 0.000 0.191 58 N C 1.736 177.199 175.510 -0.078 0.000 1.031 58 N CA 1.322 54.311 53.050 -0.102 0.000 0.852 58 N CB -0.324 38.128 38.487 -0.059 0.000 1.018 58 N HN 0.516 nan 8.380 nan 0.000 0.423 59 E N 0.921 121.096 120.200 -0.042 0.000 2.086 59 E HA -0.250 4.108 4.350 0.012 0.000 0.200 59 E C 2.006 178.582 176.600 -0.039 0.000 1.012 59 E CA 1.143 57.531 56.400 -0.020 0.000 0.812 59 E CB -0.040 29.672 29.700 0.019 0.000 0.743 59 E HN 0.213 nan 8.360 nan 0.000 0.453 60 L N 0.777 121.964 121.223 -0.059 0.000 2.056 60 L HA -0.111 4.237 4.340 0.012 0.000 0.207 60 L C 2.168 178.977 176.870 -0.102 0.000 1.078 60 L CA 1.523 56.318 54.840 -0.076 0.000 0.749 60 L CB -0.433 41.570 42.059 -0.094 0.000 0.901 60 L HN 0.221 nan 8.230 nan 0.000 0.433 61 L N -0.835 120.308 121.223 -0.134 0.000 2.156 61 L HA -0.124 4.224 4.340 0.012 0.000 0.208 61 L C 2.395 179.212 176.870 -0.089 0.000 1.095 61 L CA 1.474 56.239 54.840 -0.124 0.000 0.770 61 L CB -1.119 40.850 42.059 -0.149 0.000 0.914 61 L HN 0.455 nan 8.230 nan 0.000 0.439 62 T N -3.982 110.526 114.554 -0.076 0.000 2.951 62 T HA -0.130 4.227 4.350 0.012 0.000 0.268 62 T C 0.938 175.611 174.700 -0.046 0.000 1.073 62 T CA 0.044 62.111 62.100 -0.056 0.000 1.134 62 T CB -0.374 68.467 68.868 -0.046 0.000 0.884 62 T HN 0.122 nan 8.240 nan 0.000 0.479 63 D N 3.873 124.246 120.400 -0.046 0.000 2.451 63 D HA 0.028 4.676 4.640 0.012 0.000 0.254 63 D C -1.263 175.015 176.300 -0.037 0.000 1.204 63 D CA -1.524 52.454 54.000 -0.036 0.000 0.896 63 D CB 1.447 42.226 40.800 -0.035 0.000 1.136 63 D HN 0.192 nan 8.370 nan 0.000 0.499 64 P HA -0.016 nan 4.420 nan 0.000 0.245 64 P C 0.875 178.161 177.300 -0.024 0.000 1.206 64 P CA 0.375 63.459 63.100 -0.028 0.000 0.781 64 P CB 0.444 32.129 31.700 -0.024 0.000 0.994 65 E N 0.254 120.442 120.200 -0.021 0.000 2.250 65 E HA 0.042 4.400 4.350 0.012 0.000 0.192 65 E C 0.653 177.242 176.600 -0.017 0.000 0.986 65 E CA 0.020 56.411 56.400 -0.015 0.000 0.849 65 E CB -0.051 29.643 29.700 -0.010 0.000 0.797 65 E HN 0.207 nan 8.360 nan 0.000 0.482 66 I N 2.903 123.457 120.570 -0.026 0.000 2.436 66 I HA -0.027 4.151 4.170 0.012 0.000 0.289 66 I C 1.225 177.320 176.117 -0.037 0.000 1.083 66 I CA 0.251 61.531 61.300 -0.033 0.000 1.372 66 I CB 0.909 38.881 38.000 -0.047 0.000 1.408 66 I HN 0.246 nan 8.210 nan 0.000 0.516 67 E N 6.137 126.320 120.200 -0.029 0.000 2.389 67 E HA 0.110 4.467 4.350 0.012 0.000 0.199 67 E C 0.094 176.673 176.600 -0.035 0.000 0.978 67 E CA -0.117 56.265 56.400 -0.030 0.000 0.912 67 E CB 0.640 30.328 29.700 -0.020 0.000 0.907 67 E HN 0.415 nan 8.360 nan 0.000 0.494 68 L N 1.165 122.368 121.223 -0.035 0.000 2.354 68 L HA 0.586 4.934 4.340 0.012 0.000 0.269 68 L C -1.462 175.350 176.870 -0.097 0.000 1.005 68 L CA -0.867 53.948 54.840 -0.042 0.000 0.819 68 L CB 2.040 44.104 42.059 0.009 0.000 1.311 68 L HN 0.032 nan 8.230 nan 0.000 0.423 69 I N 2.495 122.988 120.570 -0.128 0.000 2.722 69 I HA 0.383 4.560 4.170 0.012 0.000 0.295 69 I C -0.941 175.023 176.117 -0.255 0.000 1.161 69 I CA -0.474 60.703 61.300 -0.204 0.000 1.032 69 I CB 2.660 40.561 38.000 -0.165 0.000 1.244 69 I HN 0.521 nan 8.210 nan 0.000 0.421 70 T N 6.124 120.429 114.554 -0.415 0.000 2.807 70 T HA 0.594 4.952 4.350 0.012 0.000 0.279 70 T C -0.285 174.251 174.700 -0.273 0.000 0.993 70 T CA -0.358 61.491 62.100 -0.418 0.000 0.970 70 T CB 1.293 69.738 68.868 -0.704 0.000 0.950 70 T HN 0.247 nan 8.240 nan 0.000 0.441 71 I N 2.346 122.776 120.570 -0.233 0.000 2.307 71 I HA 0.290 4.467 4.170 0.012 0.000 0.289 71 I C 0.348 176.359 176.117 -0.177 0.000 1.021 71 I CA -0.530 60.664 61.300 -0.177 0.000 1.224 71 I CB 0.853 38.702 38.000 -0.252 0.000 1.376 71 I HN 0.724 nan 8.210 nan 0.000 0.470 72 C N 2.590 121.883 119.300 -0.012 0.000 3.336 72 C HA 0.101 4.569 4.460 0.012 0.000 0.291 72 C C 1.653 176.741 174.990 0.163 0.000 1.363 72 C CA -0.199 58.856 59.018 0.063 0.000 1.737 72 C CB -0.728 27.070 27.740 0.097 0.000 2.274 72 C HN 0.846 nan 8.230 nan 0.000 0.663 73 T N 0.181 114.842 114.554 0.178 0.000 2.652 73 T HA 0.244 4.602 4.350 0.012 0.000 0.319 73 T C -2.506 172.313 174.700 0.198 0.000 1.029 73 T CA -0.647 61.556 62.100 0.173 0.000 0.990 73 T CB -0.519 68.431 68.868 0.137 0.000 1.098 73 T HN -0.018 nan 8.240 nan 0.000 0.520 74 P HA 0.161 nan 4.420 nan 0.000 0.270 74 P C 0.661 177.762 177.300 -0.331 0.000 1.216 74 P CA 0.247 63.325 63.100 -0.036 0.000 0.788 74 P CB 0.031 31.741 31.700 0.016 0.000 0.883 75 A N 2.412 125.022 122.820 -0.350 0.000 1.858 75 A HA -0.235 4.092 4.320 0.012 0.000 0.216 75 A C 1.920 179.198 177.584 -0.510 0.000 1.190 75 A CA 1.864 53.498 52.037 -0.671 0.000 0.617 75 A CB -1.862 17.002 19.000 -0.227 0.000 0.827 75 A HN 0.807 nan 8.150 nan 0.000 0.443 76 H N 0.243 119.190 119.070 -0.205 0.000 2.518 76 H HA -0.113 4.450 4.556 0.012 0.000 0.292 76 H C 1.693 177.005 175.328 -0.026 0.000 1.068 76 H CA 1.904 57.901 56.048 -0.085 0.000 1.275 76 H CB -1.217 28.520 29.762 -0.042 0.000 1.375 76 H HN 0.558 nan 8.280 nan 0.000 0.563 77 T N -1.730 112.533 114.554 -0.485 0.000 2.894 77 T HA -0.099 4.258 4.350 0.012 0.000 0.258 77 T C 1.655 176.358 174.700 0.005 0.000 1.043 77 T CA 0.811 62.774 62.100 -0.228 0.000 1.141 77 T CB -0.888 67.838 68.868 -0.237 0.000 0.873 77 T HN 0.602 nan 8.240 nan 0.000 0.449 78 H N -0.240 118.775 119.070 -0.092 0.000 2.383 78 H HA -0.259 4.304 4.556 0.013 0.000 0.286 78 H C 1.988 177.253 175.328 -0.104 0.000 1.126 78 H CA 2.001 57.995 56.048 -0.090 0.000 1.182 78 H CB -0.433 29.295 29.762 -0.058 0.000 1.352 78 H HN 0.555 nan 8.280 nan 0.000 0.480 79 Y N 1.738 122.027 120.300 -0.018 0.000 2.060 79 Y HA -0.244 4.315 4.550 0.015 0.000 0.276 79 Y C 2.378 178.194 175.900 -0.140 0.000 1.127 79 Y CA 1.538 59.578 58.100 -0.100 0.000 1.104 79 Y CB -0.117 38.329 38.460 -0.023 0.000 0.983 79 Y HN 0.090 nan 8.280 nan 0.000 0.483 80 D N 0.456 120.599 120.400 -0.428 0.000 2.144 80 D HA -0.180 4.468 4.640 0.012 0.000 0.199 80 D C 2.297 178.387 176.300 -0.350 0.000 0.984 80 D CA 1.389 55.081 54.000 -0.512 0.000 0.834 80 D CB -0.183 40.483 40.800 -0.223 0.000 0.955 80 D HN 0.426 nan 8.370 nan 0.000 0.465 81 L N 0.807 121.895 121.223 -0.226 0.000 2.017 81 L HA -0.174 4.173 4.340 0.012 0.000 0.208 81 L C 2.635 179.366 176.870 -0.232 0.000 1.073 81 L CA 1.168 55.891 54.840 -0.194 0.000 0.745 81 L CB -0.409 41.575 42.059 -0.125 0.000 0.894 81 L HN -0.026 nan 8.230 nan 0.000 0.432 82 A N -0.083 122.582 122.820 -0.259 0.000 1.940 82 A HA -0.276 4.052 4.320 0.012 0.000 0.219 82 A C 2.341 179.755 177.584 -0.284 0.000 1.176 82 A CA 2.064 53.935 52.037 -0.277 0.000 0.631 82 A CB -0.445 18.345 19.000 -0.350 0.000 0.814 82 A HN 0.348 nan 8.150 nan 0.000 0.446 83 K N -0.544 119.635 120.400 -0.368 0.000 2.148 83 K HA -0.129 4.198 4.320 0.012 0.000 0.204 83 K C 2.117 178.564 176.600 -0.255 0.000 1.050 83 K CA 1.371 57.447 56.287 -0.351 0.000 0.942 83 K CB -0.142 32.029 32.500 -0.547 0.000 0.724 83 K HN 0.643 nan 8.250 nan 0.000 0.446 84 Q N -0.562 119.090 119.800 -0.246 0.000 2.123 84 Q HA -0.031 4.317 4.340 0.012 0.000 0.199 84 Q C 2.004 177.902 176.000 -0.170 0.000 0.966 84 Q CA 1.189 56.876 55.803 -0.194 0.000 0.845 84 Q CB 0.048 28.671 28.738 -0.193 0.000 0.907 84 Q HN 0.373 nan 8.270 nan 0.000 0.439 85 A N 0.631 123.345 122.820 -0.178 0.000 2.014 85 A HA -0.081 4.247 4.320 0.012 0.000 0.218 85 A C 1.951 179.457 177.584 -0.131 0.000 1.163 85 A CA 0.736 52.680 52.037 -0.154 0.000 0.652 85 A CB -0.367 18.537 19.000 -0.160 0.000 0.808 85 A HN 0.266 nan 8.150 nan 0.000 0.449 86 I N -0.400 120.087 120.570 -0.138 0.000 2.353 86 I HA -0.161 4.016 4.170 0.012 0.000 0.248 86 I C 2.098 178.159 176.117 -0.094 0.000 1.119 86 I CA 0.581 61.815 61.300 -0.111 0.000 1.417 86 I CB -0.150 37.780 38.000 -0.117 0.000 1.078 86 I HN 0.210 nan 8.210 nan 0.000 0.421 87 L N 0.620 121.780 121.223 -0.105 0.000 2.109 87 L HA -0.054 4.293 4.340 0.012 0.000 0.207 87 L C 2.538 179.360 176.870 -0.080 0.000 1.086 87 L CA 1.548 56.335 54.840 -0.088 0.000 0.760 87 L CB -1.275 40.726 42.059 -0.096 0.000 0.910 87 L HN 0.204 nan 8.230 nan 0.000 0.437 88 A N -0.706 122.059 122.820 -0.092 0.000 2.252 88 A HA 0.270 4.598 4.320 0.012 0.000 0.207 88 A C 1.676 179.217 177.584 -0.073 0.000 1.194 88 A CA 0.770 52.756 52.037 -0.085 0.000 0.809 88 A CB -0.724 18.215 19.000 -0.102 0.000 0.814 88 A HN 0.560 nan 8.150 nan 0.000 0.482 89 G N -0.985 107.774 108.800 -0.068 0.000 2.153 89 G HA2 -0.270 3.698 3.960 0.012 0.000 0.252 89 G HA3 -0.270 3.698 3.960 0.012 0.000 0.252 89 G C 0.138 175.003 174.900 -0.058 0.000 0.994 89 G CA 0.877 45.943 45.100 -0.057 0.000 0.698 89 G HN 0.595 nan 8.290 nan 0.000 0.521 90 K N 0.155 120.513 120.400 -0.071 0.000 2.185 90 K HA 0.745 5.073 4.320 0.012 0.000 0.240 90 K C 0.406 176.965 176.600 -0.069 0.000 0.983 90 K CA -0.447 55.798 56.287 -0.069 0.000 0.873 90 K CB 1.347 33.797 32.500 -0.083 0.000 1.118 90 K HN 0.089 nan 8.250 nan 0.000 0.441 91 S N 0.294 115.959 115.700 -0.058 0.000 2.610 91 S HA 0.537 5.015 4.470 0.012 0.000 0.273 91 S C -0.925 173.638 174.600 -0.062 0.000 1.274 91 S CA -0.884 57.287 58.200 -0.049 0.000 1.023 91 S CB 0.960 64.143 63.200 -0.029 0.000 0.962 91 S HN 0.404 nan 8.310 nan 0.000 0.523 92 V N 0.616 120.496 119.914 -0.056 0.000 2.841 92 V HA 0.662 4.789 4.120 0.012 0.000 0.310 92 V C -1.318 174.765 176.094 -0.018 0.000 1.090 92 V CA -0.926 61.331 62.300 -0.071 0.000 0.930 92 V CB 1.640 33.395 31.823 -0.113 0.000 1.014 92 V HN 0.639 nan 8.190 nan 0.000 0.425 93 I N 4.641 125.187 120.570 -0.039 0.000 2.354 93 I HA 0.598 4.775 4.170 0.012 0.000 0.292 93 I C -0.192 175.898 176.117 -0.044 0.000 0.989 93 I CA -0.699 60.614 61.300 0.022 0.000 1.188 93 I CB 1.546 39.529 38.000 -0.027 0.000 1.342 93 I HN 0.556 nan 8.210 nan 0.000 0.457 94 V N 5.975 125.925 119.914 0.060 0.000 2.409 94 V HA 0.333 4.460 4.120 0.012 0.000 0.291 94 V C 0.407 176.521 176.094 0.034 0.000 1.020 94 V CA -0.949 61.323 62.300 -0.047 0.000 0.848 94 V CB 1.693 33.478 31.823 -0.063 0.000 0.990 94 V HN 0.648 nan 8.190 nan 0.000 0.430 95 E N 2.887 123.023 120.200 -0.107 0.000 2.404 95 E HA 0.161 4.518 4.350 0.012 0.000 0.261 95 E C 0.045 176.740 176.600 0.159 0.000 1.074 95 E CA -0.426 56.023 56.400 0.082 0.000 0.917 95 E CB 0.840 30.599 29.700 0.097 0.000 0.965 95 E HN 0.740 nan 8.360 nan 0.000 0.433 96 K N 2.466 123.001 120.400 0.225 0.000 2.382 96 K HA 0.196 4.523 4.320 0.012 0.000 0.275 96 K C -2.293 174.484 176.600 0.295 0.000 1.009 96 K CA -1.190 55.229 56.287 0.219 0.000 0.970 96 K CB 0.195 32.732 32.500 0.063 0.000 0.934 96 K HN 0.120 nan 8.250 nan 0.000 0.479 97 P HA -0.011 nan 4.420 nan 0.000 0.286 97 P C -0.101 177.443 177.300 0.408 0.000 1.269 97 P CA -0.526 62.736 63.100 0.271 0.000 0.787 97 P CB 0.681 32.498 31.700 0.196 0.000 0.920 98 F N 3.424 123.478 119.950 0.173 0.000 2.063 98 F HA -0.168 4.365 4.527 0.011 0.000 0.298 98 F C 0.795 176.715 175.800 0.200 0.000 1.109 98 F CA 1.578 59.667 58.000 0.148 0.000 1.212 98 F CB -0.175 38.900 39.000 0.125 0.000 0.973 98 F HN 0.287 nan 8.300 nan 0.000 0.480 99 C N 0.550 120.015 119.300 0.276 0.000 3.171 99 C HA 0.228 4.696 4.460 0.012 0.000 0.308 99 C C 0.938 176.036 174.990 0.180 0.000 1.334 99 C CA -0.345 58.783 59.018 0.183 0.000 1.473 99 C CB 1.197 29.079 27.740 0.237 0.000 1.866 99 C HN 0.606 nan 8.230 nan 0.000 0.465 100 D N 0.517 120.989 120.400 0.120 0.000 2.234 100 D HA -0.025 4.622 4.640 0.012 0.000 0.205 100 D C 0.564 176.860 176.300 -0.007 0.000 0.962 100 D CA 1.166 55.193 54.000 0.046 0.000 0.855 100 D CB 0.017 40.822 40.800 0.008 0.000 0.951 100 D HN 0.709 nan 8.370 nan 0.000 0.500 101 T N -3.367 111.165 114.554 -0.037 0.000 2.841 101 T HA 0.368 4.726 4.350 0.012 0.000 0.296 101 T C 0.612 175.338 174.700 0.042 0.000 1.166 101 T CA -0.877 61.186 62.100 -0.061 0.000 1.007 101 T CB 1.805 70.522 68.868 -0.252 0.000 1.253 101 T HN -0.088 nan 8.240 nan 0.000 0.511 102 L N 1.084 122.333 121.223 0.043 0.000 2.056 102 L HA 0.111 4.459 4.340 0.012 0.000 0.207 102 L C 2.519 179.450 176.870 0.102 0.000 1.078 102 L CA 1.804 56.696 54.840 0.086 0.000 0.749 102 L CB -0.991 41.102 42.059 0.058 0.000 0.901 102 L HN 0.881 nan 8.230 nan 0.000 0.433 103 E N -1.407 118.821 120.200 0.047 0.000 2.038 103 E HA -0.284 4.074 4.350 0.012 0.000 0.195 103 E C 2.118 178.815 176.600 0.162 0.000 1.000 103 E CA 1.584 58.024 56.400 0.067 0.000 0.803 103 E CB -0.510 29.187 29.700 -0.006 0.000 0.750 103 E HN 0.544 nan 8.360 nan 0.000 0.448 104 H N 0.653 119.700 119.070 -0.039 0.000 2.293 104 H HA -0.010 4.555 4.556 0.015 0.000 0.300 104 H C 2.200 177.605 175.328 0.129 0.000 1.082 104 H CA 1.326 57.318 56.048 -0.093 0.000 1.308 104 H CB -0.804 28.700 29.762 -0.430 0.000 1.375 104 H HN 0.268 nan 8.280 nan 0.000 0.495 105 A N 1.165 124.190 122.820 0.342 0.000 1.903 105 A HA -0.278 4.049 4.320 0.012 0.000 0.219 105 A C 2.281 180.188 177.584 0.538 0.000 1.191 105 A CA 2.249 54.596 52.037 0.515 0.000 0.638 105 A CB -0.594 18.704 19.000 0.497 0.000 0.823 105 A HN 0.596 nan 8.150 nan 0.000 0.451 106 E N -0.892 119.520 120.200 0.353 0.000 2.085 106 E HA -0.234 4.124 4.350 0.012 0.000 0.194 106 E C 2.101 178.875 176.600 0.290 0.000 0.994 106 E CA 1.162 57.737 56.400 0.291 0.000 0.801 106 E CB -0.204 29.597 29.700 0.168 0.000 0.743 106 E HN 0.833 nan 8.360 nan 0.000 0.453 107 E N 0.692 121.041 120.200 0.249 0.000 2.085 107 E HA -0.231 4.126 4.350 0.012 0.000 0.194 107 E C 1.991 178.704 176.600 0.188 0.000 0.994 107 E CA 0.844 57.363 56.400 0.197 0.000 0.801 107 E CB 0.096 29.909 29.700 0.188 0.000 0.743 107 E HN 0.087 nan 8.360 nan 0.000 0.453 108 L N -0.079 121.277 121.223 0.223 0.000 1.994 108 L HA -0.138 4.209 4.340 0.012 0.000 0.208 108 L C 2.263 179.192 176.870 0.098 0.000 1.071 108 L CA 1.568 56.475 54.840 0.111 0.000 0.745 108 L CB -0.843 41.247 42.059 0.052 0.000 0.892 108 L HN 0.179 nan 8.230 nan 0.000 0.431 109 F N -0.464 119.608 119.950 0.204 0.000 2.202 109 F HA -0.263 4.271 4.527 0.012 0.000 0.301 109 F C 2.336 178.188 175.800 0.087 0.000 1.082 109 F CA 1.204 59.288 58.000 0.140 0.000 1.313 109 F CB -0.766 38.298 39.000 0.107 0.000 1.024 109 F HN 0.081 nan 8.300 nan 0.000 0.495 110 A N 0.228 123.196 122.820 0.247 0.000 1.832 110 A HA -0.124 4.204 4.320 0.012 0.000 0.214 110 A C 2.212 179.850 177.584 0.091 0.000 1.200 110 A CA 1.368 53.494 52.037 0.149 0.000 0.610 110 A CB -1.147 17.930 19.000 0.128 0.000 0.842 110 A HN 0.315 nan 8.150 nan 0.000 0.444 111 L N -0.368 120.895 121.223 0.066 0.000 2.081 111 L HA -0.205 4.142 4.340 0.012 0.000 0.212 111 L C 2.763 179.637 176.870 0.007 0.000 1.080 111 L CA 1.151 56.003 54.840 0.021 0.000 0.754 111 L CB -0.752 41.301 42.059 -0.009 0.000 0.893 111 L HN 0.551 nan 8.230 nan 0.000 0.433 112 G N -0.227 108.579 108.800 0.010 0.000 2.404 112 G HA2 -0.329 3.638 3.960 0.012 0.000 0.215 112 G HA3 -0.329 3.638 3.960 0.012 0.000 0.215 112 G C 1.469 176.382 174.900 0.022 0.000 1.174 112 G CA 0.842 45.938 45.100 -0.007 0.000 0.780 112 G HN 0.478 nan 8.290 nan 0.000 0.537 113 Q N 0.452 120.288 119.800 0.059 0.000 2.170 113 Q HA 0.011 4.359 4.340 0.012 0.000 0.203 113 Q C 2.020 178.041 176.000 0.034 0.000 0.976 113 Q CA 1.852 57.690 55.803 0.059 0.000 0.858 113 Q CB -0.255 28.533 28.738 0.084 0.000 0.907 113 Q HN 0.452 nan 8.270 nan 0.000 0.433 114 E N 0.693 120.910 120.200 0.029 0.000 1.993 114 E HA -0.102 4.255 4.350 0.012 0.000 0.198 114 E C 1.592 178.194 176.600 0.003 0.000 0.999 114 E CA 1.377 57.786 56.400 0.015 0.000 0.850 114 E CB -0.059 29.648 29.700 0.011 0.000 0.796 114 E HN 0.148 nan 8.360 nan 0.000 0.482 115 K N -0.333 120.063 120.400 -0.008 0.000 2.442 115 K HA -0.049 4.279 4.320 0.012 0.000 0.200 115 K C 0.542 177.134 176.600 -0.014 0.000 1.045 115 K CA 0.959 57.235 56.287 -0.017 0.000 0.937 115 K CB -0.637 31.845 32.500 -0.030 0.000 0.757 115 K HN 0.451 nan 8.250 nan 0.000 0.474 116 G N 1.008 109.804 108.800 -0.007 0.000 2.401 116 G HA2 -0.193 3.775 3.960 0.012 0.000 0.283 116 G HA3 -0.193 3.775 3.960 0.012 0.000 0.283 116 G C -0.122 174.770 174.900 -0.012 0.000 1.117 116 G CA 0.235 45.331 45.100 -0.005 0.000 1.051 116 G HN 0.275 nan 8.290 nan 0.000 0.510 117 V N -2.996 116.910 119.914 -0.013 0.000 3.087 117 V HA 0.846 4.973 4.120 0.012 0.000 0.306 117 V C 0.489 176.573 176.094 -0.017 0.000 1.187 117 V CA -1.306 60.981 62.300 -0.022 0.000 0.999 117 V CB 1.929 33.731 31.823 -0.036 0.000 1.049 117 V HN 0.789 nan 8.190 nan 0.000 0.431 118 V N 2.849 122.753 119.914 -0.017 0.000 2.637 118 V HA 0.551 4.679 4.120 0.012 0.000 0.296 118 V C 0.391 176.466 176.094 -0.033 0.000 1.046 118 V CA 0.259 62.553 62.300 -0.009 0.000 1.066 118 V CB 0.950 32.772 31.823 -0.003 0.000 0.968 118 V HN 0.807 nan 8.190 nan 0.000 0.483 122 Y N 2.478 122.762 120.300 -0.027 0.000 2.637 122 Y HA 0.227 4.784 4.550 0.012 0.000 0.350 122 Y C 0.078 175.844 175.900 -0.225 0.000 1.069 122 Y CA 0.577 58.429 58.100 -0.413 0.000 1.397 122 Y CB 0.651 38.906 38.460 -0.340 0.000 1.163 122 Y HN 0.102 nan 8.280 nan 0.000 0.527 123 Q N 6.609 126.196 119.800 -0.356 0.000 2.721 123 Q HA 0.083 4.430 4.340 0.012 0.000 0.257 123 Q C 0.607 176.397 176.000 -0.351 0.000 1.070 123 Q CA -0.302 55.363 55.803 -0.231 0.000 0.910 123 Q CB 0.325 29.046 28.738 -0.029 0.000 1.163 123 Q HN 0.893 nan 8.270 nan 0.000 0.501 124 N N 0.540 118.766 118.700 -0.790 0.000 2.309 124 N HA -0.147 4.601 4.740 0.012 0.000 0.182 124 N C 0.946 176.323 175.510 -0.222 0.000 1.018 124 N CA 0.549 53.267 53.050 -0.553 0.000 0.876 124 N CB 0.154 37.982 38.487 -1.099 0.000 0.972 124 N HN 0.144 nan 8.380 nan 0.000 0.434 125 R N 0.815 121.068 120.500 -0.412 0.000 2.357 125 R HA 0.090 4.437 4.340 0.012 0.000 0.202 125 R C 1.282 177.415 176.300 -0.278 0.000 1.047 125 R CA 0.154 56.104 56.100 -0.251 0.000 1.034 125 R CB -0.290 29.784 30.300 -0.376 0.000 0.875 125 R HN 0.448 nan 8.270 nan 0.000 0.473 126 R N -0.432 119.802 120.500 -0.444 0.000 2.313 126 R HA 0.045 4.393 4.340 0.012 0.000 0.199 126 R C 0.153 176.157 176.300 -0.493 0.000 0.958 126 R CA 0.460 56.178 56.100 -0.638 0.000 1.047 126 R CB 0.232 30.080 30.300 -0.753 0.000 0.955 126 R HN 0.079 nan 8.270 nan 0.000 0.481 127 F N -0.122 119.958 119.950 0.217 0.000 2.764 127 F HA 0.251 4.786 4.527 0.013 0.000 0.310 127 F C -0.029 175.918 175.800 0.244 0.000 1.124 127 F CA -1.182 56.964 58.000 0.243 0.000 1.252 127 F CB 0.298 39.436 39.000 0.230 0.000 1.010 127 F HN -0.257 nan 8.300 nan 0.000 0.518 128 D N 0.198 120.823 120.400 0.374 0.000 2.350 128 D HA 0.194 4.841 4.640 0.012 0.000 0.249 128 D C 1.540 177.988 176.300 0.247 0.000 1.119 128 D CA 0.362 54.549 54.000 0.311 0.000 0.886 128 D CB 1.825 42.810 40.800 0.308 0.000 1.195 128 D HN 0.319 nan 8.370 nan 0.000 0.437 129 G N 2.519 111.417 108.800 0.163 0.000 2.476 129 G HA2 -0.288 3.679 3.960 0.012 0.000 0.218 129 G HA3 -0.288 3.679 3.960 0.012 0.000 0.218 129 G C 1.049 176.019 174.900 0.117 0.000 1.164 129 G CA 0.946 46.119 45.100 0.121 0.000 0.768 129 G HN 0.615 nan 8.290 nan 0.000 0.560 130 D N -0.248 120.256 120.400 0.173 0.000 2.178 130 D HA -0.153 4.494 4.640 0.012 0.000 0.202 130 D C 2.099 178.411 176.300 0.020 0.000 0.974 130 D CA 0.926 55.039 54.000 0.189 0.000 0.841 130 D CB -0.638 40.355 40.800 0.322 0.000 0.953 130 D HN 0.452 nan 8.370 nan 0.000 0.478 131 Y N 1.704 121.981 120.300 -0.038 0.000 2.242 131 Y HA -0.005 4.553 4.550 0.013 0.000 0.291 131 Y C 2.212 177.935 175.900 -0.295 0.000 1.137 131 Y CA 0.938 58.845 58.100 -0.322 0.000 1.181 131 Y CB -0.360 38.097 38.460 -0.005 0.000 0.989 131 Y HN -0.138 nan 8.280 nan 0.000 0.527 132 L N 0.199 121.248 121.223 -0.290 0.000 2.093 132 L HA -0.017 4.330 4.340 0.012 0.000 0.208 132 L C 1.951 178.623 176.870 -0.329 0.000 1.085 132 L CA 0.379 55.012 54.840 -0.344 0.000 0.755 132 L CB -1.094 40.925 42.059 -0.067 0.000 0.904 132 L HN 0.272 nan 8.230 nan 0.000 0.435 136 Q N 1.388 120.953 119.800 -0.393 0.000 2.077 136 Q HA -0.130 4.218 4.340 0.012 0.000 0.206 136 Q C 1.615 177.430 176.000 -0.309 0.000 0.989 136 Q CA 2.398 58.019 55.803 -0.304 0.000 0.853 136 Q CB 0.032 28.618 28.738 -0.254 0.000 0.907 136 Q HN 0.271 nan 8.270 nan 0.000 0.418 137 V N 0.102 119.789 119.914 -0.378 0.000 2.343 137 V HA -0.228 3.899 4.120 0.012 0.000 0.247 137 V C 2.350 178.296 176.094 -0.246 0.000 1.051 137 V CA 1.527 63.631 62.300 -0.326 0.000 1.036 137 V CB -0.382 31.069 31.823 -0.621 0.000 0.654 137 V HN 0.278 nan 8.190 nan 0.000 0.451 138 V N 0.016 119.775 119.914 -0.258 0.000 2.515 138 V HA -0.225 3.902 4.120 0.012 0.000 0.250 138 V C 2.336 178.314 176.094 -0.194 0.000 1.058 138 V CA 1.885 64.079 62.300 -0.176 0.000 1.064 138 V CB -0.685 31.027 31.823 -0.185 0.000 0.675 138 V HN 0.642 nan 8.190 nan 0.000 0.461 139 E N -0.256 119.799 120.200 -0.241 0.000 2.158 139 E HA -0.179 4.178 4.350 0.012 0.000 0.191 139 E C 2.266 178.728 176.600 -0.229 0.000 0.982 139 E CA 0.767 57.034 56.400 -0.221 0.000 0.823 139 E CB -0.109 29.457 29.700 -0.223 0.000 0.766 139 E HN 0.665 nan 8.360 nan 0.000 0.468 140 Q N -0.220 119.405 119.800 -0.292 0.000 2.167 140 Q HA -0.034 4.313 4.340 0.012 0.000 0.202 140 Q C 1.059 176.829 176.000 -0.384 0.000 0.970 140 Q CA 0.874 56.445 55.803 -0.387 0.000 0.855 140 Q CB 0.252 28.641 28.738 -0.582 0.000 0.911 140 Q HN 0.405 nan 8.270 nan 0.000 0.438 141 G N -0.344 108.276 108.800 -0.300 0.000 2.142 141 G HA2 -0.251 3.717 3.960 0.012 0.000 0.225 141 G HA3 -0.251 3.717 3.960 0.012 0.000 0.225 141 G C 0.189 174.987 174.900 -0.170 0.000 1.015 141 G CA 0.084 45.067 45.100 -0.195 0.000 0.716 141 G HN 0.235 nan 8.290 nan 0.000 0.508 142 F N 0.426 120.224 119.950 -0.254 0.000 2.046 142 F HA 0.032 4.566 4.527 0.012 0.000 0.297 142 F C 2.701 178.349 175.800 -0.255 0.000 1.123 142 F CA 2.062 59.806 58.000 -0.427 0.000 1.199 142 F CB -0.403 38.176 39.000 -0.702 0.000 0.972 142 F HN 0.292 nan 8.300 nan 0.000 0.474 143 L N -0.684 120.587 121.223 0.080 0.000 2.675 143 L HA 0.233 4.580 4.340 0.012 0.000 0.239 143 L C 1.632 178.562 176.870 0.099 0.000 1.151 143 L CA 0.300 55.209 54.840 0.114 0.000 0.905 143 L CB -1.701 40.433 42.059 0.126 0.000 1.057 143 L HN 0.372 nan 8.230 nan 0.000 0.435 144 G N 1.178 110.017 108.800 0.064 0.000 2.565 144 G HA2 -0.322 3.645 3.960 0.012 0.000 0.295 144 G HA3 -0.322 3.645 3.960 0.012 0.000 0.295 144 G C -0.002 174.925 174.900 0.044 0.000 1.165 144 G CA -0.021 45.108 45.100 0.048 0.000 0.977 144 G HN 0.440 nan 8.290 nan 0.000 0.546 145 E N 0.703 120.933 120.200 0.050 0.000 2.105 145 E HA 0.412 4.770 4.350 0.012 0.000 0.285 145 E C -0.341 176.296 176.600 0.060 0.000 1.055 145 E CA -0.670 55.758 56.400 0.047 0.000 0.843 145 E CB 0.821 30.544 29.700 0.039 0.000 1.067 145 E HN 0.291 nan 8.360 nan 0.000 0.398 146 I N 3.863 124.468 120.570 0.060 0.000 2.471 146 I HA -0.067 4.110 4.170 0.012 0.000 0.286 146 I C 1.218 177.347 176.117 0.020 0.000 1.079 146 I CA 0.147 61.484 61.300 0.061 0.000 1.398 146 I CB 0.428 38.473 38.000 0.076 0.000 1.403 146 I HN 0.477 nan 8.210 nan 0.000 0.530 147 N N 3.955 122.685 118.700 0.051 0.000 2.322 147 N HA 0.110 4.858 4.740 0.012 0.000 0.181 147 N C 0.082 175.608 175.510 0.025 0.000 1.088 147 N CA -0.048 53.025 53.050 0.039 0.000 0.885 147 N CB 0.554 39.080 38.487 0.064 0.000 1.013 147 N HN 0.661 nan 8.380 nan 0.000 0.472 148 E N -0.561 119.663 120.200 0.040 0.000 2.380 148 E HA 0.430 4.787 4.350 0.012 0.000 0.281 148 E C -2.063 174.561 176.600 0.040 0.000 0.999 148 E CA -0.798 55.619 56.400 0.029 0.000 0.800 148 E CB 2.107 31.861 29.700 0.090 0.000 1.228 148 E HN -0.110 nan 8.360 nan 0.000 0.436 149 V N 2.631 122.555 119.914 0.018 0.000 2.668 149 V HA 0.394 4.521 4.120 0.012 0.000 0.304 149 V C -0.863 175.293 176.094 0.103 0.000 1.071 149 V CA -0.729 61.629 62.300 0.096 0.000 0.894 149 V CB 1.828 33.743 31.823 0.153 0.000 1.008 149 V HN 0.659 nan 8.190 nan 0.000 0.425 150 E N 2.039 122.310 120.200 0.119 0.000 2.185 150 E HA 0.566 4.924 4.350 0.012 0.000 0.261 150 E C -1.059 175.581 176.600 0.066 0.000 0.879 150 E CA -0.268 56.185 56.400 0.089 0.000 0.756 150 E CB 1.841 31.594 29.700 0.088 0.000 1.152 150 E HN 0.717 nan 8.360 nan 0.000 0.416 151 T N 3.753 118.297 114.554 -0.017 0.000 2.807 151 T HA 0.372 4.729 4.350 0.012 0.000 0.279 151 T C -1.036 173.528 174.700 -0.226 0.000 0.993 151 T CA -0.389 61.516 62.100 -0.324 0.000 0.970 151 T CB 0.620 69.296 68.868 -0.320 0.000 0.950 151 T HN 0.495 nan 8.240 nan 0.000 0.441 152 H N 3.220 121.995 119.070 -0.492 0.000 2.812 152 H HA 0.648 5.212 4.556 0.014 0.000 0.355 152 H C -0.513 174.612 175.328 -0.338 0.000 1.207 152 H CA -1.121 54.687 56.048 -0.400 0.000 1.217 152 H CB 2.042 31.563 29.762 -0.401 0.000 1.874 152 H HN 0.460 nan 8.280 nan 0.000 0.581 153 I N 2.574 123.014 120.570 -0.218 0.000 2.604 153 I HA 0.011 4.188 4.170 0.012 0.000 0.260 153 I C -1.308 174.580 176.117 -0.383 0.000 1.371 153 I CA -0.264 60.872 61.300 -0.273 0.000 1.015 153 I CB 0.982 38.882 38.000 -0.168 0.000 1.395 153 I HN 0.422 nan 8.210 nan 0.000 0.498 154 D N 3.655 123.841 120.400 -0.357 0.000 2.494 154 D HA 0.681 5.328 4.640 0.012 0.000 0.259 154 D C -1.071 174.962 176.300 -0.446 0.000 1.109 154 D CA -0.187 53.653 54.000 -0.267 0.000 1.040 154 D CB 2.300 43.106 40.800 0.009 0.000 1.175 154 D HN 0.134 nan 8.370 nan 0.000 0.584 155 Y N -1.140 119.112 120.300 -0.078 0.000 2.656 155 Y HA 0.241 4.798 4.550 0.012 0.000 0.334 155 Y C -1.133 174.829 175.900 0.103 0.000 1.179 155 Y CA -1.144 56.943 58.100 -0.022 0.000 1.050 155 Y CB 1.496 39.864 38.460 -0.154 0.000 1.308 155 Y HN 0.238 nan 8.280 nan 0.000 0.456 156 Y N 2.397 122.832 120.300 0.225 0.000 2.919 156 Y HA 0.550 5.108 4.550 0.013 0.000 0.341 156 Y C -0.555 175.445 175.900 0.166 0.000 1.045 156 Y CA -0.980 57.220 58.100 0.167 0.000 1.218 156 Y CB 0.315 38.847 38.460 0.120 0.000 1.137 156 Y HN 0.532 nan 8.280 nan 0.000 0.577 157 R N 5.145 125.566 120.500 -0.131 0.000 2.782 157 R HA 0.250 4.598 4.340 0.012 0.000 0.293 157 R C -2.826 173.378 176.300 -0.160 0.000 1.333 157 R CA -1.700 54.329 56.100 -0.118 0.000 1.479 157 R CB 0.521 30.848 30.300 0.045 0.000 1.306 157 R HN 0.376 nan 8.270 nan 0.000 0.654 158 P HA -0.002 nan 4.420 nan 0.000 0.268 158 P C 0.646 177.873 177.300 -0.122 0.000 1.205 158 P CA 0.822 63.799 63.100 -0.205 0.000 0.771 158 P CB 1.103 32.641 31.700 -0.270 0.000 0.858 159 G N 2.107 110.865 108.800 -0.070 0.000 2.153 159 G HA2 -0.293 3.675 3.960 0.012 0.000 0.252 159 G HA3 -0.293 3.675 3.960 0.012 0.000 0.252 159 G C 0.832 175.698 174.900 -0.058 0.000 0.994 159 G CA 0.560 45.629 45.100 -0.053 0.000 0.698 159 G HN 0.660 nan 8.290 nan 0.000 0.521 160 S N -0.898 114.756 115.700 -0.076 0.000 2.452 160 S HA 0.347 4.824 4.470 0.012 0.000 0.225 160 S C 1.119 175.657 174.600 -0.104 0.000 1.057 160 S CA 0.432 58.584 58.200 -0.081 0.000 0.949 160 S CB 0.239 63.391 63.200 -0.079 0.000 0.836 160 S HN 0.486 nan 8.310 nan 0.000 0.518 161 I N 3.799 124.275 120.570 -0.156 0.000 2.278 161 I HA 0.202 4.379 4.170 0.012 0.000 0.296 161 I C 0.857 176.923 176.117 -0.085 0.000 1.121 161 I CA -0.078 61.133 61.300 -0.150 0.000 1.267 161 I CB 0.672 38.526 38.000 -0.244 0.000 1.447 161 I HN 0.465 nan 8.210 nan 0.000 0.509 162 T N 0.170 114.687 114.554 -0.061 0.000 3.043 162 T HA 0.317 4.675 4.350 0.012 0.000 0.272 162 T C 0.484 175.164 174.700 -0.032 0.000 0.990 162 T CA -0.264 61.812 62.100 -0.040 0.000 0.897 162 T CB 0.319 69.167 68.868 -0.034 0.000 1.111 162 T HN 0.411 nan 8.240 nan 0.000 0.529 163 E N 1.197 121.375 120.200 -0.037 0.000 2.263 163 E HA 0.419 4.777 4.350 0.012 0.000 0.264 163 E C -0.691 175.888 176.600 -0.035 0.000 0.923 163 E CA -0.877 55.503 56.400 -0.033 0.000 0.802 163 E CB 1.822 31.502 29.700 -0.033 0.000 1.228 163 E HN 0.349 nan 8.360 nan 0.000 0.417 164 Q N 0.073 119.851 119.800 -0.036 0.000 2.368 164 Q HA 0.594 4.941 4.340 0.012 0.000 0.237 164 Q C -0.001 175.964 176.000 -0.057 0.000 0.987 164 Q CA -0.462 55.315 55.803 -0.044 0.000 0.896 164 Q CB 1.336 30.050 28.738 -0.040 0.000 1.241 164 Q HN 0.673 nan 8.270 nan 0.000 0.485 165 G N 0.675 109.428 108.800 -0.078 0.000 2.349 165 G HA2 0.313 4.281 3.960 0.012 0.000 0.294 165 G HA3 0.313 4.281 3.960 0.012 0.000 0.294 165 G C -2.929 171.886 174.900 -0.141 0.000 1.380 165 G CA -0.868 44.175 45.100 -0.096 0.000 0.811 165 G HN 0.478 nan 8.290 nan 0.000 0.519 166 P HA 0.188 nan 4.420 nan 0.000 0.272 166 P C 0.738 177.823 177.300 -0.358 0.000 1.240 166 P CA -0.321 62.628 63.100 -0.251 0.000 0.791 166 P CB 1.258 32.818 31.700 -0.233 0.000 0.978 167 K N 0.657 120.718 120.400 -0.566 0.000 2.152 167 K HA -0.195 4.133 4.320 0.012 0.000 0.206 167 K C 1.204 177.316 176.600 -0.814 0.000 1.048 167 K CA 1.567 57.328 56.287 -0.877 0.000 0.933 167 K CB -0.458 31.106 32.500 -1.560 0.000 0.721 167 K HN 0.173 nan 8.250 nan 0.000 0.447 168 E N 1.108 120.808 120.200 -0.833 0.000 2.331 168 E HA -0.126 4.231 4.350 0.012 0.000 0.199 168 E C 1.008 177.489 176.600 -0.198 0.000 1.008 168 E CA 0.988 57.003 56.400 -0.642 0.000 0.843 168 E CB -0.176 29.294 29.700 -0.383 0.000 0.761 168 E HN 0.419 nan 8.360 nan 0.000 0.507 169 N N -0.241 118.347 118.700 -0.187 0.000 2.336 169 N HA 0.077 4.825 4.740 0.012 0.000 0.189 169 N C 0.481 175.987 175.510 -0.007 0.000 1.113 169 N CA 0.595 53.602 53.050 -0.072 0.000 0.858 169 N CB 0.398 38.832 38.487 -0.088 0.000 0.970 169 N HN 0.144 nan 8.380 nan 0.000 0.471 170 G N -1.062 107.751 108.800 0.022 0.000 2.543 170 G HA2 0.238 4.206 3.960 0.012 0.000 0.290 170 G HA3 0.238 4.206 3.960 0.012 0.000 0.290 170 G C 0.815 175.864 174.900 0.249 0.000 1.310 170 G CA -0.361 44.821 45.100 0.137 0.000 1.025 170 G HN 0.054 nan 8.290 nan 0.000 0.502 171 S N -0.875 115.028 115.700 0.339 0.000 2.355 171 S HA -0.112 4.366 4.470 0.012 0.000 0.222 171 S C 1.930 176.802 174.600 0.452 0.000 1.031 171 S CA 1.076 59.551 58.200 0.459 0.000 0.993 171 S CB -0.410 63.156 63.200 0.609 0.000 0.859 171 S HN 0.466 nan 8.310 nan 0.000 0.453 172 F N 1.205 121.250 119.950 0.158 0.000 2.154 172 F HA -0.147 4.388 4.527 0.013 0.000 0.301 172 F C 1.903 177.607 175.800 -0.160 0.000 1.087 172 F CA 1.115 58.888 58.000 -0.378 0.000 1.274 172 F CB -0.625 38.207 39.000 -0.281 0.000 1.009 172 F HN 0.205 nan 8.300 nan 0.000 0.485 173 Y N -0.491 119.791 120.300 -0.030 0.000 2.337 173 Y HA 0.066 4.623 4.550 0.010 0.000 0.293 173 Y C 2.611 178.431 175.900 -0.133 0.000 1.123 173 Y CA 1.490 59.508 58.100 -0.137 0.000 1.201 173 Y CB -0.754 37.679 38.460 -0.043 0.000 1.011 173 Y HN 0.060 nan 8.280 nan 0.000 0.545 174 G N -1.734 107.129 108.800 0.105 0.000 2.662 174 G HA2 0.032 3.999 3.960 0.012 0.000 0.212 174 G HA3 0.032 3.999 3.960 0.012 0.000 0.212 174 G C 1.283 176.213 174.900 0.050 0.000 1.141 174 G CA 0.367 45.506 45.100 0.064 0.000 0.797 174 G HN 0.337 nan 8.290 nan 0.000 0.531 175 L N -0.510 120.783 121.223 0.116 0.000 2.653 175 L HA 0.280 4.628 4.340 0.012 0.000 0.230 175 L C 2.769 179.718 176.870 0.132 0.000 1.055 175 L CA 0.641 55.606 54.840 0.209 0.000 0.880 175 L CB 0.132 42.425 42.059 0.390 0.000 1.195 175 L HN 0.184 nan 8.230 nan 0.000 0.492 176 G N 0.579 109.330 108.800 -0.083 0.000 2.471 176 G HA2 -0.201 3.767 3.960 0.012 0.000 0.219 176 G HA3 -0.201 3.767 3.960 0.012 0.000 0.219 176 G C 1.496 176.151 174.900 -0.408 0.000 1.125 176 G CA 0.411 45.302 45.100 -0.349 0.000 0.775 176 G HN 0.311 nan 8.290 nan 0.000 0.548 177 I N -0.824 119.457 120.570 -0.482 0.000 2.394 177 I HA -0.114 4.063 4.170 0.012 0.000 0.251 177 I C 2.326 178.260 176.117 -0.304 0.000 1.136 177 I CA 1.212 62.230 61.300 -0.469 0.000 1.425 177 I CB -0.007 37.676 38.000 -0.528 0.000 1.079 177 I HN 0.273 nan 8.210 nan 0.000 0.425 178 H N 0.242 119.224 119.070 -0.146 0.000 2.384 178 H HA 0.143 4.707 4.556 0.014 0.000 0.300 178 H C 1.022 176.277 175.328 -0.123 0.000 1.057 178 H CA 0.062 56.029 56.048 -0.135 0.000 1.370 178 H CB 0.151 29.849 29.762 -0.105 0.000 1.417 178 H HN 0.206 nan 8.280 nan 0.000 0.527 185 A N 0.841 123.668 122.820 0.010 0.000 2.067 185 A HA -0.094 4.233 4.320 0.012 0.000 0.219 185 A C 2.040 179.582 177.584 -0.070 0.000 1.158 185 A CA 1.850 53.869 52.037 -0.030 0.000 0.661 185 A CB -0.239 18.735 19.000 -0.045 0.000 0.801 185 A HN 0.371 nan 8.150 nan 0.000 0.452 186 L N -3.354 117.800 121.223 -0.115 0.000 2.388 186 L HA 0.407 4.755 4.340 0.012 0.000 0.209 186 L C 1.340 177.896 176.870 -0.524 0.000 1.061 186 L CA 1.507 56.132 54.840 -0.358 0.000 0.834 186 L CB -0.181 41.563 42.059 -0.525 0.000 1.029 186 L HN 0.226 nan 8.230 nan 0.000 0.473 187 F N -0.007 119.881 119.950 -0.102 0.000 2.720 187 F HA 0.622 5.156 4.527 0.013 0.000 0.301 187 F C 1.505 177.216 175.800 -0.149 0.000 1.103 187 F CA 0.256 58.101 58.000 -0.258 0.000 1.291 187 F CB -0.197 38.442 39.000 -0.602 0.000 1.086 187 F HN 0.191 nan 8.300 nan 0.000 0.592 188 G N 0.909 109.796 108.800 0.145 0.000 2.587 188 G HA2 -0.250 3.718 3.960 0.012 0.000 0.212 188 G HA3 -0.250 3.718 3.960 0.012 0.000 0.212 188 G C -0.411 174.688 174.900 0.332 0.000 1.327 188 G CA -0.792 44.417 45.100 0.182 0.000 0.898 188 G HN 0.286 nan 8.290 nan 0.000 0.551 189 R N 1.754 122.398 120.500 0.242 0.000 2.316 189 R HA 0.426 4.774 4.340 0.012 0.000 0.314 189 R C -1.488 174.882 176.300 0.118 0.000 1.069 189 R CA -0.826 55.370 56.100 0.160 0.000 0.959 189 R CB 0.529 30.872 30.300 0.072 0.000 0.987 189 R HN 0.506 nan 8.270 nan 0.000 0.446 190 P HA 0.063 nan 4.420 nan 0.000 0.275 190 P C -0.648 176.477 177.300 -0.291 0.000 1.266 190 P CA -0.271 62.429 63.100 -0.666 0.000 0.793 190 P CB 0.991 32.207 31.700 -0.807 0.000 1.074 191 D N -0.974 119.257 120.400 -0.281 0.000 2.201 191 D HA -0.005 4.643 4.640 0.012 0.000 0.209 191 D C 0.704 176.882 176.300 -0.204 0.000 0.961 191 D CA 1.258 55.167 54.000 -0.152 0.000 0.861 191 D CB 0.595 41.341 40.800 -0.090 0.000 0.997 191 D HN 0.552 nan 8.370 nan 0.000 0.486 192 Q N -0.295 119.352 119.800 -0.255 0.000 2.511 192 Q HA 0.639 4.987 4.340 0.012 0.000 0.289 192 Q C -1.374 174.493 176.000 -0.221 0.000 1.021 192 Q CA -0.913 54.681 55.803 -0.347 0.000 0.785 192 Q CB 2.804 31.201 28.738 -0.568 0.000 1.472 192 Q HN -0.230 nan 8.270 nan 0.000 0.411 193 V N 0.809 120.597 119.914 -0.211 0.000 2.760 193 V HA 0.657 4.784 4.120 0.012 0.000 0.309 193 V C -0.531 175.311 176.094 -0.420 0.000 1.077 193 V CA -0.490 61.633 62.300 -0.296 0.000 0.910 193 V CB 2.049 33.675 31.823 -0.328 0.000 1.008 193 V HN 0.991 nan 8.190 nan 0.000 0.424 194 T N 0.966 115.259 114.554 -0.434 0.000 2.888 194 T HA 0.805 5.162 4.350 0.012 0.000 0.284 194 T C -1.196 173.170 174.700 -0.556 0.000 1.017 194 T CA -0.528 61.373 62.100 -0.332 0.000 1.022 194 T CB 1.416 70.233 68.868 -0.087 0.000 1.013 194 T HN 0.390 nan 8.240 nan 0.000 0.465 195 Y N 0.580 120.820 120.300 -0.100 0.000 2.425 195 Y HA 0.582 5.142 4.550 0.016 0.000 0.344 195 Y C -0.344 175.479 175.900 -0.127 0.000 0.969 195 Y CA -1.135 56.848 58.100 -0.196 0.000 1.052 195 Y CB 2.173 40.450 38.460 -0.304 0.000 1.215 195 Y HN 0.795 nan 8.280 nan 0.000 0.451 196 D N 3.337 123.762 120.400 0.041 0.000 2.363 196 D HA 0.414 5.062 4.640 0.012 0.000 0.258 196 D C -1.457 174.921 176.300 0.130 0.000 1.259 196 D CA -0.006 54.055 54.000 0.100 0.000 0.921 196 D CB 0.221 41.116 40.800 0.158 0.000 1.201 196 D HN 0.484 nan 8.370 nan 0.000 0.524 197 I N 4.196 124.797 120.570 0.051 0.000 2.433 197 I HA 0.629 4.807 4.170 0.012 0.000 0.292 197 I C 0.425 176.636 176.117 0.157 0.000 1.001 197 I CA -0.689 60.645 61.300 0.058 0.000 1.119 197 I CB 1.439 39.292 38.000 -0.245 0.000 1.289 197 I HN 0.356 nan 8.210 nan 0.000 0.438 198 R N 3.746 124.408 120.500 0.270 0.000 3.091 198 R HA 0.393 4.741 4.340 0.012 0.000 0.266 198 R C -1.815 174.617 176.300 0.220 0.000 0.981 198 R CA -0.983 55.238 56.100 0.202 0.000 0.845 198 R CB 1.060 31.431 30.300 0.118 0.000 1.498 198 R HN 0.461 nan 8.270 nan 0.000 0.437 199 N N 0.671 119.448 118.700 0.128 0.000 2.519 199 N HA 0.125 4.873 4.740 0.012 0.000 0.286 199 N C -1.203 174.331 175.510 0.041 0.000 1.079 199 N CA -0.436 52.674 53.050 0.101 0.000 0.878 199 N CB 1.367 39.894 38.487 0.066 0.000 1.375 199 N HN 0.628 nan 8.380 nan 0.000 0.514 200 N N 2.225 120.940 118.700 0.024 0.000 2.413 200 N HA 0.065 4.812 4.740 0.012 0.000 0.207 200 N C 0.185 175.693 175.510 -0.002 0.000 1.206 200 N CA 0.269 53.303 53.050 -0.026 0.000 0.832 200 N CB 0.461 38.897 38.487 -0.084 0.000 1.037 200 N HN 0.642 nan 8.380 nan 0.000 0.467 201 E N -1.006 119.198 120.200 0.008 0.000 2.717 201 E HA 0.221 4.578 4.350 0.012 0.000 0.204 201 E C -0.751 175.849 176.600 0.000 0.000 0.911 201 E CA 0.113 56.515 56.400 0.003 0.000 1.370 201 E CB 1.032 30.733 29.700 0.001 0.000 1.315 201 E HN 0.040 nan 8.360 nan 0.000 0.643 202 V N 2.940 122.855 119.914 0.001 0.000 2.380 202 V HA 0.033 4.161 4.120 0.012 0.000 0.268 202 V C 0.986 177.084 176.094 0.008 0.000 1.008 202 V CA -0.001 62.299 62.300 -0.000 0.000 0.823 202 V CB 1.061 32.880 31.823 -0.007 0.000 1.053 202 V HN 0.337 nan 8.190 nan 0.000 0.446 203 S N 2.694 118.399 115.700 0.009 0.000 2.413 203 S HA -0.249 4.228 4.470 0.012 0.000 0.237 203 S C 1.433 176.047 174.600 0.022 0.000 1.044 203 S CA 2.072 60.282 58.200 0.017 0.000 1.024 203 S CB -0.099 63.107 63.200 0.011 0.000 0.829 203 S HN 0.855 nan 8.310 nan 0.000 0.475 204 E N 1.772 121.979 120.200 0.012 0.000 2.474 204 E HA 0.451 4.809 4.350 0.012 0.000 0.195 204 E C 0.694 177.294 176.600 0.001 0.000 1.039 204 E CA 0.463 56.867 56.400 0.008 0.000 0.881 204 E CB -0.582 29.118 29.700 -0.001 0.000 0.970 204 E HN 0.646 nan 8.360 nan 0.000 0.486 205 A N 1.944 124.765 122.820 0.001 0.000 2.332 205 A HA 0.420 4.748 4.320 0.012 0.000 0.258 205 A C 0.771 178.357 177.584 0.003 0.000 1.087 205 A CA -0.171 51.860 52.037 -0.009 0.000 0.802 205 A CB 0.473 19.464 19.000 -0.015 0.000 1.042 205 A HN 0.275 nan 8.150 nan 0.000 0.489 206 V N 1.003 120.909 119.914 -0.012 0.000 2.843 206 V HA 0.067 4.195 4.120 0.012 0.000 0.305 206 V C 0.514 176.640 176.094 0.054 0.000 1.120 206 V CA -0.053 62.249 62.300 0.003 0.000 1.254 206 V CB -0.326 31.484 31.823 -0.021 0.000 0.901 206 V HN 0.957 nan 8.190 nan 0.000 0.503 207 D N 4.275 124.753 120.400 0.131 0.000 2.488 207 D HA -0.072 4.575 4.640 0.012 0.000 0.238 207 D C 0.370 176.787 176.300 0.194 0.000 1.138 207 D CA 0.369 54.493 54.000 0.206 0.000 0.873 207 D CB 0.623 41.618 40.800 0.326 0.000 1.183 207 D HN 0.920 nan 8.370 nan 0.000 0.458 208 N N 1.909 120.724 118.700 0.191 0.000 2.197 208 N HA 0.025 4.772 4.740 0.012 0.000 0.228 208 N C -1.050 174.686 175.510 0.377 0.000 1.212 208 N CA -0.524 52.616 53.050 0.150 0.000 0.883 208 N CB -0.011 38.424 38.487 -0.086 0.000 1.107 208 N HN 0.598 nan 8.380 nan 0.000 0.519 209 Y N 0.950 121.385 120.300 0.225 0.000 2.544 209 Y HA 0.618 5.174 4.550 0.010 0.000 0.342 209 Y C -2.044 173.988 175.900 0.219 0.000 1.062 209 Y CA -1.503 56.687 58.100 0.149 0.000 1.023 209 Y CB 1.438 39.953 38.460 0.092 0.000 1.308 209 Y HN 0.012 nan 8.280 nan 0.000 0.457 210 F N 3.325 122.746 119.950 -0.882 0.000 2.654 210 F HA 0.460 4.994 4.527 0.012 0.000 0.314 210 F C -2.382 173.006 175.800 -0.687 0.000 1.116 210 F CA -0.885 56.776 58.000 -0.565 0.000 1.017 210 F CB 1.576 40.407 39.000 -0.282 0.000 1.285 210 F HN 0.411 nan 8.300 nan 0.000 0.448 211 D N 3.939 124.254 120.400 -0.142 0.000 2.421 211 D HA 0.482 5.130 4.640 0.012 0.000 0.254 211 D C -1.692 174.586 176.300 -0.037 0.000 1.238 211 D CA -0.153 53.780 54.000 -0.112 0.000 0.919 211 D CB 2.253 43.060 40.800 0.012 0.000 1.152 211 D HN 0.509 nan 8.370 nan 0.000 0.552 212 V N 3.677 123.579 119.914 -0.020 0.000 2.444 212 V HA 0.323 4.450 4.120 0.012 0.000 0.294 212 V C -0.397 175.610 176.094 -0.144 0.000 1.022 212 V CA -0.881 61.337 62.300 -0.137 0.000 0.850 212 V CB 1.930 33.661 31.823 -0.153 0.000 0.992 212 V HN 0.374 nan 8.190 nan 0.000 0.426 213 D N 5.038 125.299 120.400 -0.232 0.000 2.329 213 D HA 0.431 5.078 4.640 0.012 0.000 0.232 213 D C -0.312 175.773 176.300 -0.358 0.000 1.088 213 D CA -0.076 53.748 54.000 -0.292 0.000 0.835 213 D CB 1.877 42.456 40.800 -0.369 0.000 1.078 213 D HN 0.336 nan 8.370 nan 0.000 0.495 214 L N 3.655 124.708 121.223 -0.283 0.000 2.255 214 L HA 0.230 4.577 4.340 0.012 0.000 0.289 214 L C 0.454 177.093 176.870 -0.385 0.000 1.046 214 L CA -0.543 54.127 54.840 -0.284 0.000 0.816 214 L CB 0.619 42.603 42.059 -0.124 0.000 1.197 214 L HN 0.240 nan 8.230 nan 0.000 0.427 215 H N 3.642 122.515 119.070 -0.329 0.000 2.527 215 H HA 0.255 4.818 4.556 0.011 0.000 0.321 215 H C -1.116 173.960 175.328 -0.420 0.000 1.087 215 H CA -0.052 55.839 56.048 -0.261 0.000 1.337 215 H CB 1.214 30.860 29.762 -0.193 0.000 1.440 215 H HN 0.376 nan 8.280 nan 0.000 0.490 216 Y N 1.509 121.840 120.300 0.051 0.000 2.646 216 Y HA 0.315 4.874 4.550 0.015 0.000 0.334 216 Y C 1.140 177.053 175.900 0.023 0.000 1.004 216 Y CA 0.185 58.293 58.100 0.013 0.000 1.301 216 Y CB 1.218 39.654 38.460 -0.039 0.000 1.093 216 Y HN 1.074 nan 8.280 nan 0.000 0.530 217 G N 1.568 110.436 108.800 0.113 0.000 2.547 217 G HA2 -0.337 3.630 3.960 0.012 0.000 0.271 217 G HA3 -0.337 3.630 3.960 0.012 0.000 0.271 217 G C 0.987 175.921 174.900 0.057 0.000 1.209 217 G CA 0.451 45.595 45.100 0.073 0.000 0.959 217 G HN 0.954 nan 8.290 nan 0.000 0.563 218 S N -0.940 114.790 115.700 0.050 0.000 2.526 218 S HA 0.293 4.771 4.470 0.012 0.000 0.220 218 S C 1.688 176.323 174.600 0.058 0.000 1.017 218 S CA 1.026 59.249 58.200 0.038 0.000 0.930 218 S CB 0.587 63.798 63.200 0.018 0.000 0.856 218 S HN 0.700 nan 8.310 nan 0.000 0.497 219 K N 0.102 120.540 120.400 0.063 0.000 2.099 219 K HA 0.347 4.675 4.320 0.012 0.000 0.203 219 K C 0.204 176.837 176.600 0.054 0.000 1.047 219 K CA 0.369 56.689 56.287 0.054 0.000 0.963 219 K CB -0.010 32.515 32.500 0.042 0.000 0.759 219 K HN 0.309 nan 8.250 nan 0.000 0.451 220 L N 0.886 122.146 121.223 0.063 0.000 2.330 220 L HA 0.370 4.717 4.340 0.012 0.000 0.271 220 L C -1.303 175.615 176.870 0.079 0.000 1.013 220 L CA -0.317 54.533 54.840 0.018 0.000 0.816 220 L CB 1.550 43.545 42.059 -0.107 0.000 1.287 220 L HN -0.108 nan 8.230 nan 0.000 0.435 221 K N 3.352 123.747 120.400 -0.008 0.000 2.565 221 K HA 0.592 4.919 4.320 0.012 0.000 0.251 221 K C -2.269 174.274 176.600 -0.094 0.000 0.956 221 K CA -0.667 55.576 56.287 -0.072 0.000 0.809 221 K CB 1.966 34.380 32.500 -0.144 0.000 1.267 221 K HN 0.449 nan 8.250 nan 0.000 0.438 222 V N 4.206 124.081 119.914 -0.065 0.000 2.384 222 V HA 0.354 4.482 4.120 0.012 0.000 0.287 222 V C -0.439 175.634 176.094 -0.035 0.000 1.020 222 V CA -0.723 61.564 62.300 -0.022 0.000 0.850 222 V CB 1.370 33.236 31.823 0.072 0.000 0.987 222 V HN 0.712 nan 8.190 nan 0.000 0.436 223 K N 4.944 125.331 120.400 -0.023 0.000 2.316 223 K HA 0.609 4.936 4.320 0.012 0.000 0.267 223 K C -0.649 175.930 176.600 -0.034 0.000 1.025 223 K CA -0.496 55.764 56.287 -0.046 0.000 0.896 223 K CB 1.558 34.029 32.500 -0.048 0.000 1.124 223 K HN 0.635 nan 8.250 nan 0.000 0.451 224 V N 1.218 121.136 119.914 0.005 0.000 2.481 224 V HA 0.619 4.747 4.120 0.012 0.000 0.286 224 V C -0.604 175.484 176.094 -0.010 0.000 1.042 224 V CA -0.648 61.687 62.300 0.057 0.000 0.928 224 V CB 1.208 33.167 31.823 0.226 0.000 0.986 224 V HN 0.844 nan 8.190 nan 0.000 0.462 225 K N 2.313 122.461 120.400 -0.420 0.000 2.551 225 K HA 0.760 5.088 4.320 0.012 0.000 0.269 225 K C -1.195 174.600 176.600 -1.342 0.000 0.949 225 K CA -0.407 55.266 56.287 -1.023 0.000 0.849 225 K CB 2.692 34.501 32.500 -1.152 0.000 1.411 225 K HN 0.935 nan 8.250 nan 0.000 0.432 226 T N 1.526 115.099 114.554 -1.634 0.000 2.923 226 T HA 0.438 4.796 4.350 0.012 0.000 0.311 226 T C -1.833 172.459 174.700 -0.681 0.000 1.183 226 T CA -0.784 60.698 62.100 -1.030 0.000 1.020 226 T CB 1.371 69.693 68.868 -0.911 0.000 1.165 226 T HN 0.605 nan 8.240 nan 0.000 0.482 227 N N -0.012 118.549 118.700 -0.232 0.000 2.452 227 N HA 0.277 5.024 4.740 0.012 0.000 0.277 227 N C -0.907 174.697 175.510 0.158 0.000 1.078 227 N CA -0.414 52.697 53.050 0.100 0.000 0.947 227 N CB 1.252 39.861 38.487 0.204 0.000 1.655 227 N HN 0.616 nan 8.380 nan 0.000 0.490 228 H N 0.317 119.507 119.070 0.201 0.000 2.526 228 H HA 0.377 4.941 4.556 0.012 0.000 0.274 228 H C -0.133 175.266 175.328 0.119 0.000 0.999 228 H CA 0.421 56.578 56.048 0.182 0.000 1.157 228 H CB 0.659 30.466 29.762 0.075 0.000 1.407 228 H HN 0.246 nan 8.280 nan 0.000 0.568 229 S N 0.864 116.712 115.700 0.246 0.000 2.139 229 S HA 0.285 4.763 4.470 0.012 0.000 0.183 229 S C -0.838 173.971 174.600 0.348 0.000 1.473 229 S CA -0.422 57.912 58.200 0.224 0.000 1.263 229 S CB 0.349 63.649 63.200 0.167 0.000 1.170 229 S HN -0.051 nan 8.310 nan 0.000 0.430 230 V N 2.142 122.293 119.914 0.395 0.000 2.349 230 V HA 0.478 4.606 4.120 0.012 0.000 0.284 230 V C 0.903 177.172 176.094 0.291 0.000 1.014 230 V CA -0.491 62.005 62.300 0.327 0.000 0.826 230 V CB 1.033 33.050 31.823 0.322 0.000 1.009 230 V HN 0.585 nan 8.190 nan 0.000 0.431 231 A N 3.457 126.355 122.820 0.129 0.000 1.935 231 A HA 0.131 4.459 4.320 0.012 0.000 0.214 231 A C 1.228 178.776 177.584 -0.062 0.000 1.178 231 A CA 0.656 52.619 52.037 -0.124 0.000 0.640 231 A CB 0.117 18.902 19.000 -0.360 0.000 0.825 231 A HN 0.622 nan 8.150 nan 0.000 0.447 232 S N 1.849 117.524 115.700 -0.043 0.000 2.474 232 S HA 0.478 4.955 4.470 0.012 0.000 0.320 232 S C -2.633 171.946 174.600 -0.036 0.000 1.067 232 S CA -1.007 57.161 58.200 -0.052 0.000 1.127 232 S CB 0.746 63.894 63.200 -0.087 0.000 0.971 232 S HN 0.221 nan 8.310 nan 0.000 0.472 233 P HA 0.038 nan 4.420 nan 0.000 0.266 233 P C -0.562 176.817 177.300 0.133 0.000 1.186 233 P CA 0.162 63.335 63.100 0.122 0.000 0.767 233 P CB 0.282 32.066 31.700 0.139 0.000 0.820 234 Y N 1.875 122.145 120.300 -0.050 0.000 2.418 234 Y HA 0.374 4.931 4.550 0.013 0.000 0.327 234 Y C -1.614 174.095 175.900 -0.320 0.000 1.309 234 Y CA -2.144 55.833 58.100 -0.205 0.000 1.423 234 Y CB -0.706 37.394 38.460 -0.600 0.000 1.423 234 Y HN 0.315 nan 8.280 nan 0.000 0.532 235 P HA 0.161 nan 4.420 nan 0.000 0.274 235 P C 0.175 177.222 177.300 -0.421 0.000 1.231 235 P CA -0.257 62.277 63.100 -0.943 0.000 0.790 235 P CB 0.890 32.034 31.700 -0.927 0.000 0.951 236 R N 1.541 121.885 120.500 -0.261 0.000 2.096 236 R HA 0.088 4.435 4.340 0.012 0.000 0.235 236 R C -0.115 176.005 176.300 -0.301 0.000 1.127 236 R CA 1.627 57.628 56.100 -0.164 0.000 0.968 236 R CB -0.452 29.861 30.300 0.021 0.000 0.861 236 R HN 0.434 nan 8.270 nan 0.000 0.440 237 F N -1.553 118.332 119.950 -0.110 0.000 2.601 237 F HA 0.526 5.061 4.527 0.013 0.000 0.309 237 F C -0.734 174.991 175.800 -0.126 0.000 1.089 237 F CA -0.953 57.027 58.000 -0.033 0.000 0.940 237 F CB 1.852 40.900 39.000 0.081 0.000 1.273 237 F HN -0.297 nan 8.300 nan 0.000 0.450 238 I N 2.976 123.629 120.570 0.139 0.000 2.607 238 I HA 0.584 4.761 4.170 0.012 0.000 0.290 238 I C -1.533 174.592 176.117 0.013 0.000 1.129 238 I CA -0.825 60.458 61.300 -0.029 0.000 1.042 238 I CB 2.247 40.195 38.000 -0.087 0.000 1.242 238 I HN 0.182 nan 8.210 nan 0.000 0.421 239 V N 4.951 124.810 119.914 -0.091 0.000 2.760 239 V HA 0.560 4.687 4.120 0.012 0.000 0.309 239 V C -1.011 174.957 176.094 -0.211 0.000 1.077 239 V CA -0.701 61.583 62.300 -0.028 0.000 0.910 239 V CB 2.299 34.217 31.823 0.158 0.000 1.008 239 V HN 0.591 nan 8.190 nan 0.000 0.424 240 H N 1.927 121.074 119.070 0.130 0.000 2.667 240 H HA 0.770 5.333 4.556 0.012 0.000 0.353 240 H C 0.132 175.521 175.328 0.103 0.000 1.072 240 H CA -0.044 56.075 56.048 0.119 0.000 1.214 240 H CB 2.456 32.276 29.762 0.096 0.000 1.600 240 H HN 0.925 nan 8.280 nan 0.000 0.527 241 G N -0.042 108.905 108.800 0.246 0.000 3.105 241 G HA2 0.300 4.267 3.960 0.012 0.000 0.277 241 G HA3 0.300 4.267 3.960 0.012 0.000 0.277 241 G C 0.727 175.717 174.900 0.151 0.000 1.375 241 G CA -0.102 45.096 45.100 0.165 0.000 0.962 241 G HN 0.483 nan 8.290 nan 0.000 0.541 242 S N -0.450 115.317 115.700 0.111 0.000 2.402 242 S HA -0.094 4.383 4.470 0.012 0.000 0.229 242 S C 1.433 176.093 174.600 0.100 0.000 1.021 242 S CA 1.339 59.594 58.200 0.091 0.000 0.974 242 S CB -0.121 63.116 63.200 0.062 0.000 0.800 242 S HN 0.429 nan 8.310 nan 0.000 0.484 243 N N 1.613 120.386 118.700 0.122 0.000 2.356 243 N HA 0.363 5.111 4.740 0.012 0.000 0.178 243 N C 0.816 176.465 175.510 0.231 0.000 1.075 243 N CA 0.841 53.970 53.050 0.133 0.000 0.889 243 N CB 0.910 39.497 38.487 0.166 0.000 0.999 243 N HN 0.628 nan 8.380 nan 0.000 0.464 244 G N -0.972 107.996 108.800 0.281 0.000 2.325 244 G HA2 0.391 4.358 3.960 0.012 0.000 0.295 244 G HA3 0.391 4.358 3.960 0.012 0.000 0.295 244 G C -1.624 173.483 174.900 0.344 0.000 1.274 244 G CA -0.420 44.907 45.100 0.379 0.000 0.857 244 G HN 0.031 nan 8.290 nan 0.000 0.499 245 S N -1.289 114.617 115.700 0.345 0.000 2.671 245 S HA 0.853 5.331 4.470 0.012 0.000 0.299 245 S C -1.785 172.965 174.600 0.250 0.000 1.116 245 S CA -0.472 57.895 58.200 0.278 0.000 0.912 245 S CB 2.116 65.512 63.200 0.325 0.000 1.130 245 S HN 1.116 nan 8.310 nan 0.000 0.501 246 F N 1.985 121.923 119.950 -0.021 0.000 2.607 246 F HA 0.600 5.134 4.527 0.012 0.000 0.322 246 F C -2.087 173.691 175.800 -0.038 0.000 1.176 246 F CA -0.865 57.127 58.000 -0.014 0.000 0.977 246 F CB 0.742 39.731 39.000 -0.020 0.000 1.242 246 F HN 0.313 nan 8.300 nan 0.000 0.465 247 I N 6.317 126.562 120.570 -0.542 0.000 2.406 247 I HA 0.442 4.620 4.170 0.012 0.000 0.290 247 I C -0.707 175.036 176.117 -0.623 0.000 0.999 247 I CA -0.883 60.149 61.300 -0.447 0.000 1.124 247 I CB 1.591 39.475 38.000 -0.193 0.000 1.289 247 I HN 0.440 nan 8.210 nan 0.000 0.441 248 K N 6.675 126.790 120.400 -0.475 0.000 2.559 248 K HA 0.392 4.719 4.320 0.012 0.000 0.249 248 K C -1.532 175.009 176.600 -0.098 0.000 0.958 248 K CA -0.577 55.555 56.287 -0.258 0.000 0.901 248 K CB 1.083 33.501 32.500 -0.136 0.000 1.124 248 K HN 0.345 nan 8.250 nan 0.000 0.437 249 Y N 0.458 120.786 120.300 0.046 0.000 2.403 249 Y HA 0.519 5.077 4.550 0.013 0.000 0.323 249 Y C 1.032 176.975 175.900 0.070 0.000 1.226 249 Y CA 0.488 58.639 58.100 0.086 0.000 1.235 249 Y CB 1.888 40.441 38.460 0.155 0.000 1.248 249 Y HN 0.815 nan 8.280 nan 0.000 0.489 250 G N 1.998 110.817 108.800 0.032 0.000 3.019 250 G HA2 -0.078 3.890 3.960 0.012 0.000 0.686 250 G HA3 -0.078 3.890 3.960 0.012 0.000 0.686 250 G C -0.811 173.978 174.900 -0.185 0.000 1.056 250 G CA -0.500 44.328 45.100 -0.453 0.000 0.774 250 G HN 0.787 nan 8.290 nan 0.000 0.583 251 E N 1.237 121.327 120.200 -0.184 0.000 2.267 251 E HA 0.618 4.975 4.350 0.012 0.000 0.258 251 E C -0.276 176.308 176.600 -0.027 0.000 1.074 251 E CA -0.955 55.416 56.400 -0.048 0.000 0.915 251 E CB 1.415 31.090 29.700 -0.042 0.000 1.186 251 E HN 0.399 nan 8.360 nan 0.000 0.439 252 D N 0.324 120.752 120.400 0.046 0.000 2.425 252 D HA -0.050 4.597 4.640 0.012 0.000 0.247 252 D C 0.110 176.415 176.300 0.007 0.000 1.147 252 D CA 0.075 54.100 54.000 0.040 0.000 0.879 252 D CB 0.999 41.859 40.800 0.100 0.000 1.179 252 D HN 0.389 nan 8.370 nan 0.000 0.456 253 Q N 2.592 122.358 119.800 -0.057 0.000 2.280 253 Q HA -0.001 4.346 4.340 0.012 0.000 0.201 253 Q C 1.400 177.317 176.000 -0.139 0.000 0.890 253 Q CA 0.086 55.845 55.803 -0.073 0.000 0.947 253 Q CB 0.444 29.130 28.738 -0.087 0.000 1.081 253 Q HN 0.628 nan 8.270 nan 0.000 0.502 254 Q N 0.800 120.485 119.800 -0.192 0.000 2.197 254 Q HA -0.219 4.129 4.340 0.012 0.000 0.207 254 Q C 1.774 177.860 176.000 0.143 0.000 0.984 254 Q CA 1.450 57.116 55.803 -0.229 0.000 0.869 254 Q CB 0.075 28.677 28.738 -0.226 0.000 0.906 254 Q HN 0.462 nan 8.270 nan 0.000 0.426 255 E N 0.580 120.919 120.200 0.231 0.000 2.051 255 E HA -0.127 4.231 4.350 0.012 0.000 0.189 255 E C 1.478 178.191 176.600 0.188 0.000 0.979 255 E CA 0.581 57.161 56.400 0.300 0.000 0.803 255 E CB 0.199 30.119 29.700 0.367 0.000 0.761 255 E HN 0.299 nan 8.360 nan 0.000 0.451 256 N N 1.228 120.006 118.700 0.130 0.000 2.520 256 N HA -0.112 4.636 4.740 0.012 0.000 0.185 256 N C 0.851 176.411 175.510 0.083 0.000 1.068 256 N CA 0.865 53.975 53.050 0.099 0.000 0.911 256 N CB -0.065 38.465 38.487 0.071 0.000 0.961 256 N HN 0.246 nan 8.380 nan 0.000 0.446 257 D N 0.345 120.793 120.400 0.080 0.000 2.144 257 D HA 0.085 4.732 4.640 0.012 0.000 0.207 257 D C 2.152 178.567 176.300 0.192 0.000 0.970 257 D CA 0.330 54.400 54.000 0.117 0.000 0.853 257 D CB -0.108 40.716 40.800 0.039 0.000 1.007 257 D HN 0.129 nan 8.370 nan 0.000 0.469 258 L N 0.495 121.852 121.223 0.223 0.000 2.083 258 L HA -0.101 4.247 4.340 0.012 0.000 0.209 258 L C 1.916 178.824 176.870 0.064 0.000 1.083 258 L CA 1.083 56.000 54.840 0.130 0.000 0.752 258 L CB -0.231 41.877 42.059 0.082 0.000 0.899 258 L HN -0.067 nan 8.230 nan 0.000 0.433 259 K N -0.116 120.334 120.400 0.085 0.000 2.525 259 K HA 0.078 4.405 4.320 0.012 0.000 0.192 259 K C 1.347 177.986 176.600 0.066 0.000 1.029 259 K CA 0.559 56.890 56.287 0.074 0.000 1.029 259 K CB 0.153 32.715 32.500 0.104 0.000 0.814 259 K HN 0.245 nan 8.250 nan 0.000 0.503 260 A N -0.062 122.799 122.820 0.068 0.000 2.469 260 A HA 0.355 4.683 4.320 0.012 0.000 0.245 260 A C 1.123 178.734 177.584 0.046 0.000 1.221 260 A CA 0.331 52.403 52.037 0.057 0.000 0.946 260 A CB 0.323 19.361 19.000 0.063 0.000 1.049 260 A HN 0.270 nan 8.150 nan 0.000 0.529 261 G N -0.266 108.558 108.800 0.040 0.000 2.132 261 G HA2 -0.210 3.758 3.960 0.012 0.000 0.234 261 G HA3 -0.210 3.758 3.960 0.012 0.000 0.234 261 G C 0.169 175.081 174.900 0.019 0.000 0.989 261 G CA 0.445 45.555 45.100 0.017 0.000 0.676 261 G HN 0.474 nan 8.290 nan 0.000 0.522 265 D N 0.355 120.498 120.400 -0.427 0.000 2.349 265 D HA 0.353 5.001 4.640 0.012 0.000 0.214 265 D C 0.821 177.051 176.300 -0.117 0.000 1.063 265 D CA 0.123 54.003 54.000 -0.200 0.000 0.847 265 D CB -0.356 40.354 40.800 -0.150 0.000 0.933 265 D HN 0.334 nan 8.370 nan 0.000 0.513 266 A N 2.058 124.802 122.820 -0.128 0.000 2.425 266 A HA 0.408 4.736 4.320 0.012 0.000 0.242 266 A C -1.984 175.643 177.584 0.071 0.000 1.077 266 A CA -0.972 51.063 52.037 -0.004 0.000 0.781 266 A CB -0.243 18.790 19.000 0.054 0.000 1.020 266 A HN 0.094 nan 8.150 nan 0.000 0.494 267 P HA 0.244 nan 4.420 nan 0.000 0.271 267 P C 0.608 177.968 177.300 0.100 0.000 1.226 267 P CA 1.254 64.397 63.100 0.072 0.000 0.765 267 P CB 0.708 32.436 31.700 0.047 0.000 0.835 268 G N 2.635 111.500 108.800 0.107 0.000 2.160 268 G HA2 -0.280 3.688 3.960 0.012 0.000 0.244 268 G HA3 -0.280 3.688 3.960 0.012 0.000 0.244 268 G C -0.287 174.686 174.900 0.121 0.000 1.022 268 G CA -0.435 44.725 45.100 0.100 0.000 0.741 268 G HN 0.544 nan 8.290 nan 0.000 0.508 269 F N 1.014 120.975 119.950 0.019 0.000 2.456 269 F HA 0.462 4.996 4.527 0.012 0.000 0.358 269 F C 1.483 177.300 175.800 0.028 0.000 1.095 269 F CA 1.129 59.136 58.000 0.013 0.000 1.216 269 F CB 0.962 39.954 39.000 -0.013 0.000 1.125 269 F HN 0.967 nan 8.300 nan 0.000 0.549 270 G N 3.466 112.021 108.800 -0.409 0.000 2.179 270 G HA2 -0.279 3.688 3.960 0.012 0.000 0.260 270 G HA3 -0.279 3.688 3.960 0.012 0.000 0.260 270 G C -0.036 174.835 174.900 -0.049 0.000 0.977 270 G CA 0.064 45.038 45.100 -0.210 0.000 0.641 270 G HN 0.637 nan 8.290 nan 0.000 0.533 271 E N 0.924 121.115 120.200 -0.015 0.000 2.200 271 E HA 0.405 4.763 4.350 0.012 0.000 0.283 271 E C -0.386 176.267 176.600 0.088 0.000 1.015 271 E CA -0.678 55.759 56.400 0.061 0.000 0.819 271 E CB 1.009 30.757 29.700 0.079 0.000 1.081 271 E HN 0.245 nan 8.360 nan 0.000 0.397 272 D N 1.323 121.826 120.400 0.172 0.000 2.362 272 D HA 0.051 4.698 4.640 0.012 0.000 0.242 272 D C -0.648 175.804 176.300 0.253 0.000 1.132 272 D CA -0.093 54.053 54.000 0.244 0.000 0.907 272 D CB 0.919 41.929 40.800 0.350 0.000 1.195 272 D HN 0.131 nan 8.370 nan 0.000 0.429 273 S N 3.033 118.856 115.700 0.205 0.000 2.528 273 S HA 0.270 4.748 4.470 0.012 0.000 0.277 273 S C -2.098 172.342 174.600 -0.266 0.000 1.297 273 S CA -0.976 57.254 58.200 0.050 0.000 1.052 273 S CB 1.155 64.461 63.200 0.177 0.000 0.917 273 S HN 0.419 nan 8.310 nan 0.000 0.492 277 Y N 1.784 122.177 120.300 0.155 0.000 2.717 277 Y HA 0.368 4.926 4.550 0.012 0.000 0.330 277 Y C 1.428 177.392 175.900 0.107 0.000 1.217 277 Y CA 0.258 58.441 58.100 0.139 0.000 1.506 277 Y CB 0.024 38.548 38.460 0.106 0.000 1.268 277 Y HN 0.194 nan 8.280 nan 0.000 0.561 278 G N 2.962 111.910 108.800 0.247 0.000 2.614 278 G HA2 0.301 4.269 3.960 0.012 0.000 0.239 278 G HA3 0.301 4.269 3.960 0.012 0.000 0.239 278 G C -0.643 174.272 174.900 0.026 0.000 1.240 278 G CA -0.621 44.418 45.100 -0.101 0.000 0.842 278 G HN 0.672 nan 8.290 nan 0.000 0.584 279 E N -0.781 119.325 120.200 -0.158 0.000 2.234 279 E HA 0.392 4.750 4.350 0.012 0.000 0.266 279 E C -0.295 176.386 176.600 0.134 0.000 0.877 279 E CA -0.871 55.567 56.400 0.063 0.000 0.758 279 E CB 2.439 32.168 29.700 0.048 0.000 1.170 279 E HN 0.474 nan 8.360 nan 0.000 0.415 280 V N 0.070 120.132 119.914 0.246 0.000 2.617 280 V HA 0.700 4.827 4.120 0.012 0.000 0.298 280 V C -0.241 175.978 176.094 0.208 0.000 1.048 280 V CA -0.240 62.206 62.300 0.243 0.000 0.964 280 V CB 1.673 33.513 31.823 0.029 0.000 1.004 280 V HN 0.657 nan 8.190 nan 0.000 0.466 281 T N 5.464 120.181 114.554 0.272 0.000 3.089 281 T HA 0.562 4.920 4.350 0.012 0.000 0.340 281 T C -0.931 174.055 174.700 0.476 0.000 1.008 281 T CA -0.260 62.015 62.100 0.291 0.000 1.096 281 T CB 0.064 69.038 68.868 0.176 0.000 1.024 281 T HN 1.003 nan 8.240 nan 0.000 0.477 282 Y N 0.434 120.890 120.300 0.261 0.000 2.669 282 Y HA 0.839 5.396 4.550 0.013 0.000 0.335 282 Y C -0.735 175.198 175.900 0.056 0.000 1.116 282 Y CA -1.892 56.335 58.100 0.211 0.000 1.081 282 Y CB 1.462 39.966 38.460 0.073 0.000 1.297 282 Y HN 0.414 nan 8.280 nan 0.000 0.484 283 R N 1.278 121.567 120.500 -0.352 0.000 2.439 283 R HA 0.463 4.810 4.340 0.012 0.000 0.310 283 R C -1.136 174.973 176.300 -0.318 0.000 0.955 283 R CA -0.816 54.868 56.100 -0.693 0.000 0.853 283 R CB 1.028 30.578 30.300 -1.250 0.000 1.171 283 R HN 0.852 nan 8.270 nan 0.000 0.449 284 N N 1.903 120.428 118.700 -0.293 0.000 2.290 284 N HA 0.063 4.810 4.740 0.012 0.000 0.269 284 N C 1.088 176.548 175.510 -0.085 0.000 1.295 284 N CA 0.040 53.052 53.050 -0.063 0.000 0.932 284 N CB -0.056 38.410 38.487 -0.034 0.000 1.128 284 N HN 0.662 nan 8.380 nan 0.000 0.532 285 G N -1.505 107.278 108.800 -0.029 0.000 2.534 285 G HA2 -0.203 3.765 3.960 0.012 0.000 0.217 285 G HA3 -0.203 3.765 3.960 0.012 0.000 0.217 285 G C 0.800 175.665 174.900 -0.058 0.000 1.128 285 G CA 0.150 45.227 45.100 -0.039 0.000 0.784 285 G HN 0.668 nan 8.290 nan 0.000 0.542 286 N N 0.772 119.433 118.700 -0.065 0.000 2.461 286 N HA 0.029 4.777 4.740 0.012 0.000 0.188 286 N C 1.791 177.244 175.510 -0.095 0.000 1.134 286 N CA 0.910 53.922 53.050 -0.063 0.000 0.878 286 N CB 0.366 38.825 38.487 -0.047 0.000 0.972 286 N HN 0.416 nan 8.380 nan 0.000 0.456 287 G N 1.071 109.778 108.800 -0.155 0.000 2.176 287 G HA2 -0.214 3.753 3.960 0.012 0.000 0.253 287 G HA3 -0.214 3.753 3.960 0.012 0.000 0.253 287 G C -0.386 174.326 174.900 -0.314 0.000 0.979 287 G CA -0.180 44.782 45.100 -0.229 0.000 0.641 287 G HN 0.287 nan 8.290 nan 0.000 0.530 288 D N 0.067 120.325 120.400 -0.236 0.000 2.425 288 D HA 0.278 4.926 4.640 0.012 0.000 0.247 288 D C 0.249 176.369 176.300 -0.299 0.000 1.147 288 D CA 0.246 54.133 54.000 -0.188 0.000 0.879 288 D CB 0.483 41.218 40.800 -0.110 0.000 1.179 288 D HN 0.344 nan 8.370 nan 0.000 0.456 289 W N 2.078 123.301 121.300 -0.127 0.000 2.316 289 W HA 0.362 5.029 4.660 0.012 0.000 0.311 289 W C 0.092 176.480 176.519 -0.219 0.000 1.217 289 W CA -0.537 56.708 57.345 -0.166 0.000 1.199 289 W CB 0.615 30.021 29.460 -0.090 0.000 1.202 289 W HN 0.141 nan 8.180 nan 0.000 0.528 290 I N 3.682 124.200 120.570 -0.085 0.000 2.498 290 I HA 0.275 4.452 4.170 0.012 0.000 0.290 290 I C -0.598 175.502 176.117 -0.029 0.000 1.032 290 I CA -0.961 60.240 61.300 -0.165 0.000 1.073 290 I CB 1.702 39.427 38.000 -0.457 0.000 1.251 290 I HN 0.217 nan 8.210 nan 0.000 0.426 291 K N 7.028 127.448 120.400 0.034 0.000 2.616 291 K HA 0.519 4.846 4.320 0.012 0.000 0.241 291 K C -1.085 175.553 176.600 0.063 0.000 0.961 291 K CA -0.851 55.476 56.287 0.067 0.000 0.942 291 K CB 1.646 34.174 32.500 0.047 0.000 1.153 291 K HN 0.558 nan 8.250 nan 0.000 0.452 292 K N 1.132 121.580 120.400 0.078 0.000 2.433 292 K HA 0.395 4.722 4.320 0.012 0.000 0.252 292 K C -0.679 175.984 176.600 0.105 0.000 1.015 292 K CA -1.094 55.241 56.287 0.080 0.000 0.860 292 K CB 1.742 34.286 32.500 0.074 0.000 1.359 292 K HN 0.211 nan 8.250 nan 0.000 0.452 293 Q N 0.449 120.324 119.800 0.125 0.000 2.221 293 Q HA 0.385 4.733 4.340 0.012 0.000 0.242 293 Q C -0.578 175.512 176.000 0.150 0.000 0.940 293 Q CA -0.932 54.978 55.803 0.177 0.000 0.896 293 Q CB 1.170 30.056 28.738 0.247 0.000 1.226 293 Q HN 0.406 nan 8.270 nan 0.000 0.463 294 I N 2.024 122.694 120.570 0.167 0.000 2.389 294 I HA 0.221 4.398 4.170 0.012 0.000 0.288 294 I C -0.080 175.911 176.117 -0.211 0.000 0.999 294 I CA -0.595 60.740 61.300 0.058 0.000 1.129 294 I CB 1.294 39.398 38.000 0.174 0.000 1.288 294 I HN 0.553 nan 8.210 nan 0.000 0.444 295 K N 4.913 125.092 120.400 -0.369 0.000 2.447 295 K HA 0.131 4.458 4.320 0.012 0.000 0.281 295 K C -0.201 176.111 176.600 -0.480 0.000 1.031 295 K CA 0.006 55.825 56.287 -0.780 0.000 1.019 295 K CB 0.500 32.766 32.500 -0.390 0.000 0.918 295 K HN 0.595 nan 8.250 nan 0.000 0.476 296 T N 7.622 121.862 114.554 -0.523 0.000 2.799 296 T HA 0.126 4.483 4.350 0.012 0.000 0.296 296 T C -2.306 172.358 174.700 -0.060 0.000 0.947 296 T CA -1.047 60.978 62.100 -0.124 0.000 1.141 296 T CB 0.678 69.585 68.868 0.065 0.000 0.891 296 T HN 0.511 nan 8.240 nan 0.000 0.533 297 P HA 0.079 nan 4.420 nan 0.000 0.266 297 P C -0.291 177.029 177.300 0.034 0.000 1.195 297 P CA -0.378 62.716 63.100 -0.009 0.000 0.768 297 P CB 0.345 32.036 31.700 -0.015 0.000 0.838 298 V N 2.984 122.925 119.914 0.046 0.000 2.673 298 V HA 0.202 4.329 4.120 0.012 0.000 0.303 298 V C 1.332 177.473 176.094 0.080 0.000 1.046 298 V CA 0.326 62.664 62.300 0.064 0.000 1.126 298 V CB 0.115 31.982 31.823 0.073 0.000 0.934 298 V HN 0.751 nan 8.190 nan 0.000 0.487 299 G N 2.648 111.481 108.800 0.054 0.000 2.355 299 G HA2 0.482 4.450 3.960 0.012 0.000 0.276 299 G HA3 0.482 4.450 3.960 0.012 0.000 0.276 299 G C -0.676 174.252 174.900 0.048 0.000 1.198 299 G CA -0.006 45.115 45.100 0.035 0.000 0.876 299 G HN 0.792 nan 8.290 nan 0.000 0.478 300 D N 1.409 121.849 120.400 0.067 0.000 2.354 300 D HA 0.150 4.797 4.640 0.012 0.000 0.230 300 D C 0.070 176.380 176.300 0.017 0.000 1.361 300 D CA -0.677 53.389 54.000 0.109 0.000 0.992 300 D CB 0.494 41.380 40.800 0.144 0.000 1.409 300 D HN 0.233 nan 8.370 nan 0.000 0.573 301 Y N 1.771 122.022 120.300 -0.082 0.000 2.574 301 Y HA 0.158 4.715 4.550 0.013 0.000 0.294 301 Y C 2.353 178.051 175.900 -0.337 0.000 1.142 301 Y CA 0.969 58.927 58.100 -0.236 0.000 1.314 301 Y CB -0.275 37.985 38.460 -0.333 0.000 0.991 301 Y HN 0.537 nan 8.280 nan 0.000 0.555 302 G N -0.118 108.525 108.800 -0.261 0.000 2.471 302 G HA2 -0.185 3.782 3.960 0.012 0.000 0.219 302 G HA3 -0.185 3.782 3.960 0.012 0.000 0.219 302 G C 1.785 176.713 174.900 0.046 0.000 1.125 302 G CA 0.133 45.275 45.100 0.070 0.000 0.775 302 G HN 0.308 nan 8.290 nan 0.000 0.548 303 R N -1.016 119.324 120.500 -0.267 0.000 2.241 303 R HA -0.074 4.273 4.340 0.012 0.000 0.224 303 R C 2.016 177.926 176.300 -0.651 0.000 1.101 303 R CA 0.823 56.590 56.100 -0.554 0.000 0.995 303 R CB -0.352 29.381 30.300 -0.946 0.000 0.870 303 R HN 0.593 nan 8.270 nan 0.000 0.463 304 Y N -0.181 119.781 120.300 -0.564 0.000 2.242 304 Y HA -0.249 4.308 4.550 0.012 0.000 0.291 304 Y C 1.446 177.341 175.900 -0.008 0.000 1.137 304 Y CA 1.472 59.534 58.100 -0.063 0.000 1.181 304 Y CB -0.086 38.432 38.460 0.097 0.000 0.989 304 Y HN -0.036 nan 8.280 nan 0.000 0.527 305 Y N 0.489 120.963 120.300 0.289 0.000 2.457 305 Y HA -0.161 4.397 4.550 0.013 0.000 0.292 305 Y C 2.075 178.048 175.900 0.123 0.000 1.125 305 Y CA 1.278 59.529 58.100 0.252 0.000 1.254 305 Y CB -0.180 38.440 38.460 0.266 0.000 1.012 305 Y HN 0.232 nan 8.280 nan 0.000 0.555 306 D N -0.444 120.057 120.400 0.168 0.000 2.149 306 D HA -0.107 4.540 4.640 0.012 0.000 0.201 306 D C 2.265 178.634 176.300 0.116 0.000 0.972 306 D CA 1.204 55.270 54.000 0.110 0.000 0.835 306 D CB -0.301 40.508 40.800 0.016 0.000 0.966 306 D HN 0.326 nan 8.370 nan 0.000 0.476 307 A N 1.004 123.834 122.820 0.016 0.000 1.902 307 A HA -0.132 4.196 4.320 0.012 0.000 0.217 307 A C 2.520 180.087 177.584 -0.027 0.000 1.181 307 A CA 1.141 53.168 52.037 -0.017 0.000 0.623 307 A CB -0.767 18.189 19.000 -0.073 0.000 0.818 307 A HN 0.134 nan 8.150 nan 0.000 0.443 308 V N -1.514 118.366 119.914 -0.058 0.000 2.490 308 V HA -0.260 3.868 4.120 0.012 0.000 0.250 308 V C 2.295 178.431 176.094 0.069 0.000 1.061 308 V CA 1.999 64.284 62.300 -0.026 0.000 1.064 308 V CB -1.025 30.795 31.823 -0.006 0.000 0.670 308 V HN 0.701 nan 8.190 nan 0.000 0.461 309 Y N 1.458 121.774 120.300 0.026 0.000 2.184 309 Y HA -0.136 4.422 4.550 0.012 0.000 0.290 309 Y C 2.575 178.484 175.900 0.015 0.000 1.129 309 Y CA 1.609 59.731 58.100 0.038 0.000 1.144 309 Y CB 0.022 38.516 38.460 0.056 0.000 0.995 309 Y HN 0.254 nan 8.280 nan 0.000 0.513 310 E N -0.921 119.330 120.200 0.085 0.000 2.338 310 E HA -0.123 4.234 4.350 0.012 0.000 0.197 310 E C 1.950 178.516 176.600 -0.056 0.000 1.007 310 E CA 1.406 57.811 56.400 0.008 0.000 0.849 310 E CB -0.451 29.281 29.700 0.054 0.000 0.774 310 E HN 0.468 nan 8.360 nan 0.000 0.506 311 T N 1.011 115.530 114.554 -0.057 0.000 2.939 311 T HA 0.118 4.476 4.350 0.012 0.000 0.254 311 T C 2.022 176.670 174.700 -0.085 0.000 1.041 311 T CA 0.224 62.289 62.100 -0.059 0.000 1.142 311 T CB 0.121 68.962 68.868 -0.045 0.000 0.874 311 T HN 0.059 nan 8.240 nan 0.000 0.452 312 L N 0.037 121.188 121.223 -0.120 0.000 2.127 312 L HA 0.146 4.494 4.340 0.012 0.000 0.203 312 L C 2.339 179.085 176.870 -0.206 0.000 1.080 312 L CA 1.016 55.773 54.840 -0.138 0.000 0.768 312 L CB -0.166 41.824 42.059 -0.114 0.000 0.924 312 L HN 0.058 nan 8.230 nan 0.000 0.444 313 K N -0.117 120.061 120.400 -0.369 0.000 2.356 313 K HA 0.076 4.404 4.320 0.012 0.000 0.195 313 K C 0.928 177.388 176.600 -0.233 0.000 1.037 313 K CA 0.619 56.668 56.287 -0.396 0.000 1.014 313 K CB 0.211 32.202 32.500 -0.849 0.000 0.815 313 K HN 0.277 nan 8.250 nan 0.000 0.507 314 N N -1.568 117.024 118.700 -0.180 0.000 2.143 314 N HA 0.112 4.860 4.740 0.012 0.000 0.222 314 N C 0.016 175.489 175.510 -0.062 0.000 1.264 314 N CA 0.302 53.297 53.050 -0.093 0.000 0.897 314 N CB 1.487 39.939 38.487 -0.058 0.000 1.092 314 N HN 0.129 nan 8.380 nan 0.000 0.516 315 G N 1.243 110.002 108.800 -0.068 0.000 2.179 315 G HA2 -0.308 3.659 3.960 0.012 0.000 0.257 315 G HA3 -0.308 3.659 3.960 0.012 0.000 0.257 315 G C 0.278 175.158 174.900 -0.033 0.000 1.010 315 G CA 0.412 45.485 45.100 -0.045 0.000 0.736 315 G HN 0.517 nan 8.290 nan 0.000 0.513 316 A N -0.137 122.662 122.820 -0.034 0.000 2.313 316 A HA 0.730 5.058 4.320 0.012 0.000 0.261 316 A C -1.430 176.141 177.584 -0.021 0.000 1.090 316 A CA -0.882 51.142 52.037 -0.022 0.000 0.807 316 A CB 0.339 19.331 19.000 -0.015 0.000 1.055 316 A HN 0.206 nan 8.150 nan 0.000 0.492 317 P HA 0.159 nan 4.420 nan 0.000 0.271 317 P C -0.766 176.522 177.300 -0.020 0.000 1.216 317 P CA -0.006 63.085 63.100 -0.015 0.000 0.771 317 P CB 0.481 32.172 31.700 -0.016 0.000 0.864 318 Q N 3.238 123.028 119.800 -0.017 0.000 2.304 318 Q HA 0.128 4.476 4.340 0.012 0.000 0.260 318 Q C 0.585 176.564 176.000 -0.035 0.000 0.965 318 Q CA -0.634 55.152 55.803 -0.029 0.000 0.898 318 Q CB 0.679 29.415 28.738 -0.003 0.000 1.196 318 Q HN 0.210 nan 8.270 nan 0.000 0.402 319 L N 4.174 125.353 121.223 -0.074 0.000 1.965 319 L HA -0.188 4.160 4.340 0.012 0.000 0.226 319 L C 0.422 177.267 176.870 -0.040 0.000 1.083 319 L CA 1.931 56.729 54.840 -0.069 0.000 0.790 319 L CB -0.293 41.680 42.059 -0.143 0.000 0.898 319 L HN 0.670 nan 8.230 nan 0.000 0.439 320 V N 1.028 120.932 119.914 -0.017 0.000 2.405 320 V HA 0.251 4.378 4.120 0.012 0.000 0.264 320 V C 0.521 176.638 176.094 0.039 0.000 1.048 320 V CA 0.016 62.326 62.300 0.017 0.000 0.966 320 V CB -0.214 31.652 31.823 0.071 0.000 1.015 320 V HN 0.608 nan 8.190 nan 0.000 0.477 321 T N 1.476 116.017 114.554 -0.021 0.000 2.874 321 T HA 0.276 4.634 4.350 0.012 0.000 0.281 321 T C 1.080 175.637 174.700 -0.238 0.000 0.994 321 T CA -0.635 61.432 62.100 -0.055 0.000 1.015 321 T CB 1.438 70.262 68.868 -0.073 0.000 1.028 321 T HN 0.581 nan 8.240 nan 0.000 0.523 322 K N 0.348 120.501 120.400 -0.412 0.000 2.103 322 K HA -0.201 4.127 4.320 0.012 0.000 0.207 322 K C 1.758 177.968 176.600 -0.649 0.000 1.048 322 K CA 1.871 57.514 56.287 -1.075 0.000 0.930 322 K CB -0.179 31.922 32.500 -0.665 0.000 0.716 322 K HN 0.701 nan 8.250 nan 0.000 0.444 323 E N 0.701 120.704 120.200 -0.329 0.000 2.028 323 E HA -0.168 4.190 4.350 0.012 0.000 0.191 323 E C 2.178 178.677 176.600 -0.168 0.000 0.988 323 E CA 1.393 57.674 56.400 -0.198 0.000 0.799 323 E CB -0.131 29.501 29.700 -0.112 0.000 0.755 323 E HN 0.366 nan 8.360 nan 0.000 0.447 324 Q N 0.185 119.895 119.800 -0.151 0.000 2.050 324 Q HA -0.131 4.216 4.340 0.012 0.000 0.202 324 Q C 2.280 178.197 176.000 -0.137 0.000 0.980 324 Q CA 1.523 57.261 55.803 -0.107 0.000 0.840 324 Q CB -0.308 28.380 28.738 -0.082 0.000 0.898 324 Q HN 0.310 nan 8.270 nan 0.000 0.424 325 A N 1.020 123.717 122.820 -0.204 0.000 1.858 325 A HA -0.165 4.162 4.320 0.012 0.000 0.216 325 A C 2.116 179.592 177.584 -0.179 0.000 1.190 325 A CA 1.221 53.136 52.037 -0.204 0.000 0.617 325 A CB -0.789 18.077 19.000 -0.222 0.000 0.827 325 A HN 0.284 nan 8.150 nan 0.000 0.443 326 L N -0.804 120.273 121.223 -0.243 0.000 2.083 326 L HA -0.155 4.192 4.340 0.012 0.000 0.209 326 L C 2.748 179.577 176.870 -0.070 0.000 1.083 326 L CA 1.734 56.494 54.840 -0.134 0.000 0.752 326 L CB -0.922 41.035 42.059 -0.171 0.000 0.899 326 L HN 0.346 nan 8.230 nan 0.000 0.433 327 T N -0.951 113.559 114.554 -0.074 0.000 2.821 327 T HA -0.188 4.169 4.350 0.012 0.000 0.267 327 T C 1.715 176.396 174.700 -0.031 0.000 1.046 327 T CA 1.485 63.569 62.100 -0.027 0.000 1.139 327 T CB -0.357 68.501 68.868 -0.015 0.000 0.871 327 T HN 0.398 nan 8.240 nan 0.000 0.454 328 N N 0.691 119.350 118.700 -0.069 0.000 2.120 328 N HA -0.071 4.677 4.740 0.012 0.000 0.188 328 N C 1.801 177.228 175.510 -0.140 0.000 1.024 328 N CA 1.043 54.027 53.050 -0.109 0.000 0.852 328 N CB -0.127 38.279 38.487 -0.134 0.000 1.003 328 N HN 0.352 nan 8.380 nan 0.000 0.424 329 I N 0.589 121.101 120.570 -0.097 0.000 2.546 329 I HA -0.143 4.034 4.170 0.012 0.000 0.255 329 I C 2.407 178.500 176.117 -0.040 0.000 1.163 329 I CA 0.658 61.913 61.300 -0.075 0.000 1.457 329 I CB -0.236 37.772 38.000 0.013 0.000 1.092 329 I HN 0.307 nan 8.210 nan 0.000 0.434 330 E N 1.764 121.957 120.200 -0.012 0.000 2.046 330 E HA -0.179 4.179 4.350 0.012 0.000 0.190 330 E C 2.332 178.926 176.600 -0.010 0.000 0.982 330 E CA 1.182 57.596 56.400 0.023 0.000 0.800 330 E CB 0.084 29.835 29.700 0.084 0.000 0.756 330 E HN 0.462 nan 8.360 nan 0.000 0.449 331 I N 0.745 121.327 120.570 0.021 0.000 2.439 331 I HA -0.213 3.965 4.170 0.012 0.000 0.251 331 I C 2.279 178.442 176.117 0.076 0.000 1.139 331 I CA 0.163 61.514 61.300 0.084 0.000 1.438 331 I CB -0.104 37.975 38.000 0.131 0.000 1.085 331 I HN 0.202 nan 8.210 nan 0.000 0.427 332 L N 0.857 122.010 121.223 -0.117 0.000 1.994 332 L HA -0.188 4.160 4.340 0.012 0.000 0.208 332 L C 2.462 179.357 176.870 0.043 0.000 1.071 332 L CA 1.913 56.564 54.840 -0.314 0.000 0.745 332 L CB -0.825 40.806 42.059 -0.713 0.000 0.892 332 L HN 0.222 nan 8.230 nan 0.000 0.431 333 E N -1.108 119.128 120.200 0.059 0.000 2.107 333 E HA -0.128 4.229 4.350 0.012 0.000 0.191 333 E C 2.096 178.689 176.600 -0.011 0.000 0.982 333 E CA 0.921 57.422 56.400 0.168 0.000 0.809 333 E CB -0.200 29.560 29.700 0.099 0.000 0.756 333 E HN 0.493 nan 8.360 nan 0.000 0.459 334 A N 1.137 123.822 122.820 -0.225 0.000 2.125 334 A HA -0.078 4.250 4.320 0.012 0.000 0.219 334 A C 2.279 179.435 177.584 -0.712 0.000 1.156 334 A CA 1.412 53.116 52.037 -0.555 0.000 0.671 334 A CB -0.751 17.547 19.000 -1.171 0.000 0.794 334 A HN 0.341 nan 8.150 nan 0.000 0.459 335 G N -1.826 106.464 108.800 -0.849 0.000 2.484 335 G HA2 0.055 4.022 3.960 0.012 0.000 0.218 335 G HA3 0.055 4.022 3.960 0.012 0.000 0.218 335 G C 0.681 174.931 174.900 -1.082 0.000 1.130 335 G CA 0.490 44.556 45.100 -1.723 0.000 0.784 335 G HN 0.449 nan 8.290 nan 0.000 0.543 336 F N -0.246 119.518 119.950 -0.311 0.000 2.750 336 F HA 0.450 4.978 4.527 0.002 0.000 0.297 336 F C 1.418 177.132 175.800 -0.144 0.000 1.138 336 F CA -0.517 57.382 58.000 -0.169 0.000 1.346 336 F CB 0.817 39.775 39.000 -0.071 0.000 0.965 336 F HN -0.044 nan 8.300 nan 0.000 0.514 337 L N -0.204 120.972 121.223 -0.078 0.000 2.416 337 L HA 0.228 4.575 4.340 0.012 0.000 0.216 337 L C 0.321 177.180 176.870 -0.019 0.000 1.098 337 L CA 0.832 55.648 54.840 -0.041 0.000 0.840 337 L CB -0.244 41.769 42.059 -0.076 0.000 0.981 337 L HN 0.031 nan 8.230 nan 0.000 0.462 338 N N -1.917 116.758 118.700 -0.043 0.000 2.708 338 N HA 0.373 5.120 4.740 0.012 0.000 0.257 338 N C -2.653 172.845 175.510 -0.021 0.000 1.373 338 N CA -1.114 51.930 53.050 -0.011 0.000 0.843 338 N CB 1.106 39.600 38.487 0.012 0.000 1.503 338 N HN -0.346 nan 8.380 nan 0.000 0.504 339 P HA 0.081 nan 4.420 nan 0.000 0.268 339 P C -0.316 176.985 177.300 0.002 0.000 1.205 339 P CA 0.110 63.216 63.100 0.009 0.000 0.771 339 P CB 0.529 32.240 31.700 0.019 0.000 0.858 340 S N 2.959 118.657 115.700 -0.002 0.000 2.584 340 S HA 0.413 4.890 4.470 0.012 0.000 0.273 340 S C -1.937 172.679 174.600 0.026 0.000 1.311 340 S CA -1.151 57.052 58.200 0.006 0.000 1.034 340 S CB -0.362 62.834 63.200 -0.006 0.000 0.939 340 S HN 0.289 nan 8.310 nan 0.000 0.513 341 P HA 0.399 nan 4.420 nan 0.000 0.281 341 P C -1.183 176.157 177.300 0.067 0.000 1.249 341 P CA -0.489 62.643 63.100 0.053 0.000 0.810 341 P CB 1.252 32.983 31.700 0.051 0.000 1.008 342 S N 0.040 115.810 115.700 0.116 0.000 2.651 342 S HA 0.645 5.122 4.470 0.012 0.000 0.279 342 S C -0.848 173.866 174.600 0.191 0.000 1.148 342 S CA -0.741 57.549 58.200 0.149 0.000 0.837 342 S CB 1.245 64.528 63.200 0.139 0.000 1.138 342 S HN 0.206 nan 8.310 nan 0.000 0.478 343 V N 2.108 122.127 119.914 0.176 0.000 2.540 343 V HA 0.609 4.737 4.120 0.012 0.000 0.302 343 V C -1.479 174.755 176.094 0.234 0.000 1.035 343 V CA -0.569 61.807 62.300 0.126 0.000 0.873 343 V CB 1.349 33.224 31.823 0.086 0.000 0.992 343 V HN 0.900 nan 8.190 nan 0.000 0.428 344 Y N 3.428 123.724 120.300 -0.006 0.000 2.462 344 Y HA 0.679 5.234 4.550 0.009 0.000 0.346 344 Y C -0.605 175.188 175.900 -0.178 0.000 0.976 344 Y CA -1.020 57.112 58.100 0.053 0.000 1.044 344 Y CB 1.807 40.410 38.460 0.239 0.000 1.230 344 Y HN 0.740 nan 8.280 nan 0.000 0.455 345 H N 5.280 123.918 119.070 -0.720 0.000 2.551 345 H HA 0.411 4.972 4.556 0.009 0.000 0.321 345 H C -0.527 174.319 175.328 -0.805 0.000 1.028 345 H CA -0.580 55.116 56.048 -0.587 0.000 1.215 345 H CB 0.970 30.549 29.762 -0.305 0.000 1.414 345 H HN 0.515 nan 8.280 nan 0.000 0.480 346 L N 2.172 123.133 121.223 -0.436 0.000 2.476 346 L HA 0.197 4.544 4.340 0.012 0.000 0.255 346 L C 1.086 177.885 176.870 -0.118 0.000 1.218 346 L CA 0.224 54.923 54.840 -0.235 0.000 0.819 346 L CB 0.813 42.811 42.059 -0.102 0.000 1.119 346 L HN 0.656 nan 8.230 nan 0.000 0.485 347 K N 0.166 120.536 120.400 -0.050 0.000 2.727 347 K HA 0.196 4.523 4.320 0.012 0.000 0.299 347 K C -0.084 176.509 176.600 -0.012 0.000 0.996 347 K CA -0.567 55.706 56.287 -0.022 0.000 1.212 347 K CB 0.533 33.035 32.500 0.003 0.000 1.529 347 K HN 0.588 nan 8.250 nan 0.000 0.646 348 E N 0.000 120.198 120.200 -0.004 0.000 2.725 348 E HA 0.000 4.357 4.350 0.012 0.000 0.291 348 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 348 E CB 0.000 29.701 29.700 0.001 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440