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 1oi7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILVNRETRV LVQGITGREG QFHTKQMLTY GTKIVAGVTP GKGGMEVLGV DATA SEQUENCE PVYDTVKEAV AHHEVDASII FVPAPAAADA ALEAAHAGIP LIVLITEGIP DATA SEQUENCE TLDMVRAVEE IKALGSRLIG GNCPGIISAE ETKIGIMPGH VFKRGRVGII DATA SEQUENCE SRSGTLTYEA AAALSQAGLG TTTTVGIGGD PVIGTTFKDL LPLFNEDPET DATA SEQUENCE EAVVLIGEIG GSDEEEAAAW VKDHMKKPVV GFIGGRXXXX XXXXXXXXXX DATA SEQUENCE XXXXVGTPES KLRAFAEAGI PVADTIDEIV ELVKKALG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 I N -1.115 119.371 120.570 -0.141 0.000 2.785 2 I HA 0.762 4.934 4.170 0.004 0.000 0.302 2 I C 0.780 176.785 176.117 -0.187 0.000 1.069 2 I CA -0.860 60.293 61.300 -0.245 0.000 1.045 2 I CB 2.281 39.948 38.000 -0.556 0.000 1.236 2 I HN 0.838 nan 8.210 nan 0.000 0.429 3 L N 1.599 122.726 121.223 -0.160 0.000 3.832 3 L HA -0.252 4.091 4.340 0.004 0.000 0.359 3 L C 0.454 177.274 176.870 -0.083 0.000 2.750 3 L CA 1.865 56.632 54.840 -0.122 0.000 2.342 3 L CB -1.675 40.300 42.059 -0.139 0.000 2.206 3 L HN 0.804 nan 8.230 nan 0.000 0.725 4 V N -2.479 117.391 119.914 -0.073 0.000 3.078 4 V HA 0.908 5.030 4.120 0.004 0.000 0.311 4 V C -0.582 175.496 176.094 -0.026 0.000 1.138 4 V CA -0.065 62.207 62.300 -0.047 0.000 1.007 4 V CB 2.013 33.805 31.823 -0.050 0.000 1.045 4 V HN 0.556 nan 8.190 nan 0.000 0.432 5 N N 1.269 119.964 118.700 -0.008 0.000 3.344 5 N HA 0.428 5.170 4.740 0.004 0.000 0.296 5 N C 0.455 175.979 175.510 0.024 0.000 1.571 5 N CA -0.528 52.530 53.050 0.013 0.000 0.844 5 N CB 0.775 39.268 38.487 0.011 0.000 1.718 5 N HN 0.546 nan 8.380 nan 0.000 0.589 6 R N 0.080 120.600 120.500 0.035 0.000 2.139 6 R HA -0.059 4.283 4.340 0.004 0.000 0.243 6 R C 0.806 177.121 176.300 0.026 0.000 1.145 6 R CA 1.984 58.106 56.100 0.038 0.000 0.976 6 R CB -0.522 29.796 30.300 0.031 0.000 0.866 6 R HN 0.768 nan 8.270 nan 0.000 0.449 7 E N -0.609 119.601 120.200 0.017 0.000 2.347 7 E HA -0.027 4.325 4.350 0.004 0.000 0.196 7 E C -0.139 176.467 176.600 0.011 0.000 1.008 7 E CA 0.728 57.136 56.400 0.013 0.000 0.852 7 E CB 0.002 29.707 29.700 0.008 0.000 0.783 7 E HN 0.224 nan 8.360 nan 0.000 0.505 8 T N 2.499 117.057 114.554 0.008 0.000 2.831 8 T HA 0.044 4.396 4.350 0.004 0.000 0.291 8 T C 0.166 174.870 174.700 0.007 0.000 0.981 8 T CA 0.303 62.404 62.100 0.001 0.000 1.174 8 T CB 0.227 69.091 68.868 -0.008 0.000 0.929 8 T HN 0.043 nan 8.240 nan 0.000 0.532 9 R N 2.507 123.011 120.500 0.007 0.000 2.234 9 R HA 0.471 4.814 4.340 0.004 0.000 0.324 9 R C -0.563 175.740 176.300 0.005 0.000 1.054 9 R CA -0.509 55.597 56.100 0.011 0.000 0.912 9 R CB 0.782 31.094 30.300 0.020 0.000 1.030 9 R HN 0.369 nan 8.270 nan 0.000 0.455 10 V N 4.744 124.660 119.914 0.004 0.000 2.581 10 V HA 0.373 4.495 4.120 0.004 0.000 0.303 10 V C -0.624 175.473 176.094 0.005 0.000 1.041 10 V CA -0.974 61.328 62.300 0.004 0.000 0.907 10 V CB 1.788 33.617 31.823 0.010 0.000 0.994 10 V HN 0.487 nan 8.190 nan 0.000 0.442 11 L N 5.326 126.556 121.223 0.011 0.000 2.322 11 L HA 0.725 5.067 4.340 0.004 0.000 0.281 11 L C -0.616 176.282 176.870 0.046 0.000 1.014 11 L CA -0.036 54.817 54.840 0.023 0.000 0.815 11 L CB 1.899 43.970 42.059 0.020 0.000 1.247 11 L HN 0.434 nan 8.230 nan 0.000 0.421 12 V N 5.113 125.073 119.914 0.076 0.000 2.347 12 V HA 0.435 4.558 4.120 0.004 0.000 0.280 12 V C -0.189 175.986 176.094 0.134 0.000 1.021 12 V CA -0.536 61.843 62.300 0.133 0.000 0.847 12 V CB 1.142 33.071 31.823 0.176 0.000 0.990 12 V HN 0.779 nan 8.190 nan 0.000 0.444 13 Q N 2.691 122.567 119.800 0.126 0.000 2.274 13 Q HA 0.559 4.901 4.340 0.004 0.000 0.256 13 Q C 0.989 177.092 176.000 0.171 0.000 0.927 13 Q CA 0.277 56.147 55.803 0.111 0.000 0.939 13 Q CB 1.596 30.369 28.738 0.059 0.000 1.201 13 Q HN 1.117 nan 8.270 nan 0.000 0.426 14 G N 2.620 111.507 108.800 0.145 0.000 2.142 14 G HA2 -0.262 3.700 3.960 0.004 0.000 0.225 14 G HA3 -0.262 3.700 3.960 0.004 0.000 0.225 14 G C 0.396 175.385 174.900 0.148 0.000 1.015 14 G CA 0.182 45.376 45.100 0.156 0.000 0.716 14 G HN 0.768 nan 8.290 nan 0.000 0.508 15 I N 0.748 121.387 120.570 0.116 0.000 2.454 15 I HA -0.121 4.051 4.170 0.004 0.000 0.254 15 I C 2.684 178.810 176.117 0.016 0.000 1.156 15 I CA 2.325 63.665 61.300 0.066 0.000 1.433 15 I CB 0.082 38.118 38.000 0.060 0.000 1.082 15 I HN 0.445 nan 8.210 nan 0.000 0.432 16 T N -1.957 112.610 114.554 0.021 0.000 3.088 16 T HA 0.169 4.521 4.350 0.004 0.000 0.259 16 T C 1.125 175.825 174.700 -0.000 0.000 1.122 16 T CA 0.255 62.357 62.100 0.003 0.000 1.095 16 T CB -0.678 68.193 68.868 0.005 0.000 0.930 16 T HN 0.336 nan 8.240 nan 0.000 0.508 17 G N 0.905 109.709 108.800 0.008 0.000 2.634 17 G HA2 0.356 4.318 3.960 0.004 0.000 0.255 17 G HA3 0.356 4.318 3.960 0.004 0.000 0.255 17 G C 0.744 175.630 174.900 -0.023 0.000 1.205 17 G CA -0.641 44.461 45.100 0.004 0.000 0.884 17 G HN 0.236 nan 8.290 nan 0.000 0.549 18 R N -0.346 120.143 120.500 -0.019 0.000 2.080 18 R HA -0.090 4.252 4.340 0.004 0.000 0.236 18 R C 2.407 178.676 176.300 -0.051 0.000 1.137 18 R CA 1.988 58.070 56.100 -0.029 0.000 0.943 18 R CB -0.294 29.987 30.300 -0.032 0.000 0.846 18 R HN 0.586 nan 8.270 nan 0.000 0.431 19 E N -0.731 119.429 120.200 -0.068 0.000 2.051 19 E HA -0.091 4.261 4.350 0.004 0.000 0.192 19 E C 1.953 178.327 176.600 -0.377 0.000 0.991 19 E CA 1.468 57.800 56.400 -0.113 0.000 0.799 19 E CB -0.709 28.986 29.700 -0.008 0.000 0.748 19 E HN 0.575 nan 8.360 nan 0.000 0.449 20 G N 1.310 109.856 108.800 -0.422 0.000 2.446 20 G HA2 -0.312 3.650 3.960 0.004 0.000 0.217 20 G HA3 -0.312 3.650 3.960 0.004 0.000 0.217 20 G C 1.578 176.318 174.900 -0.266 0.000 1.168 20 G CA 0.789 45.583 45.100 -0.510 0.000 0.771 20 G HN 0.259 nan 8.290 nan 0.000 0.551 21 Q N -0.924 118.795 119.800 -0.135 0.000 2.079 21 Q HA -0.050 4.293 4.340 0.004 0.000 0.200 21 Q C 2.263 178.203 176.000 -0.100 0.000 0.974 21 Q CA 1.131 56.883 55.803 -0.084 0.000 0.840 21 Q CB -0.263 28.449 28.738 -0.044 0.000 0.898 21 Q HN 0.537 nan 8.270 nan 0.000 0.430 22 F N 0.858 120.659 119.950 -0.249 0.000 2.095 22 F HA -0.254 4.275 4.527 0.003 0.000 0.298 22 F C 2.191 177.764 175.800 -0.378 0.000 1.104 22 F CA 1.615 59.425 58.000 -0.316 0.000 1.232 22 F CB -0.045 38.714 39.000 -0.402 0.000 0.987 22 F HN 0.155 nan 8.300 nan 0.000 0.475 23 H N -1.088 117.925 119.070 -0.095 0.000 2.470 23 H HA -0.020 4.538 4.556 0.003 0.000 0.289 23 H C 2.222 177.473 175.328 -0.129 0.000 1.033 23 H CA 1.541 57.513 56.048 -0.126 0.000 1.331 23 H CB -0.585 29.131 29.762 -0.077 0.000 1.414 23 H HN 0.275 nan 8.280 nan 0.000 0.545 24 T N 0.790 115.308 114.554 -0.061 0.000 2.788 24 T HA -0.124 4.228 4.350 0.004 0.000 0.268 24 T C 2.077 176.735 174.700 -0.072 0.000 1.044 24 T CA 1.305 63.390 62.100 -0.024 0.000 1.139 24 T CB 0.194 69.043 68.868 -0.031 0.000 0.867 24 T HN 0.357 nan 8.240 nan 0.000 0.454 25 K N 0.530 120.832 120.400 -0.163 0.000 2.026 25 K HA -0.140 4.182 4.320 0.004 0.000 0.208 25 K C 2.408 178.893 176.600 -0.191 0.000 1.048 25 K CA 1.075 57.248 56.287 -0.191 0.000 0.929 25 K CB 0.019 32.352 32.500 -0.278 0.000 0.713 25 K HN 0.153 nan 8.250 nan 0.000 0.439 26 Q N 0.318 119.949 119.800 -0.281 0.000 2.084 26 Q HA -0.153 4.189 4.340 0.004 0.000 0.202 26 Q C 2.136 178.136 176.000 -0.000 0.000 0.978 26 Q CA 1.663 57.363 55.803 -0.172 0.000 0.844 26 Q CB -0.319 28.308 28.738 -0.184 0.000 0.898 26 Q HN 0.467 nan 8.270 nan 0.000 0.426 27 M N -0.030 119.583 119.600 0.023 0.000 2.132 27 M HA -0.110 4.372 4.480 0.004 0.000 0.263 27 M C 2.273 178.624 176.300 0.085 0.000 1.065 27 M CA 1.140 56.481 55.300 0.069 0.000 1.122 27 M CB -0.305 32.334 32.600 0.065 0.000 1.365 27 M HN 0.122 nan 8.290 nan 0.000 0.411 28 L N -0.581 120.662 121.223 0.034 0.000 2.046 28 L HA -0.207 4.135 4.340 0.004 0.000 0.208 28 L C 2.466 179.354 176.870 0.031 0.000 1.077 28 L CA 1.344 56.199 54.840 0.025 0.000 0.747 28 L CB -0.936 41.118 42.059 -0.008 0.000 0.896 28 L HN 0.317 nan 8.230 nan 0.000 0.432 29 T N -1.642 112.925 114.554 0.021 0.000 2.833 29 T HA -0.247 4.105 4.350 0.004 0.000 0.269 29 T C 1.650 176.380 174.700 0.050 0.000 1.054 29 T CA 1.190 63.300 62.100 0.016 0.000 1.135 29 T CB -0.313 68.550 68.868 -0.008 0.000 0.869 29 T HN 0.302 nan 8.240 nan 0.000 0.466 30 Y N 1.021 121.313 120.300 -0.014 0.000 2.373 30 Y HA 0.168 4.720 4.550 0.004 0.000 0.293 30 Y C 1.800 177.702 175.900 0.003 0.000 1.129 30 Y CA 1.009 59.111 58.100 0.003 0.000 1.226 30 Y CB -0.002 38.465 38.460 0.012 0.000 1.000 30 Y HN 0.332 nan 8.280 nan 0.000 0.549 31 G N -0.910 107.961 108.800 0.118 0.000 2.205 31 G HA2 -0.219 3.743 3.960 0.004 0.000 0.180 31 G HA3 -0.219 3.743 3.960 0.004 0.000 0.180 31 G C 0.182 175.143 174.900 0.101 0.000 1.004 31 G CA 0.035 45.171 45.100 0.061 0.000 0.670 31 G HN 0.253 nan 8.290 nan 0.000 0.496 32 T N 1.831 116.472 114.554 0.144 0.000 2.902 32 T HA 0.300 4.652 4.350 0.004 0.000 0.301 32 T C 0.681 175.413 174.700 0.054 0.000 1.012 32 T CA 0.409 62.566 62.100 0.095 0.000 1.151 32 T CB 0.935 69.850 68.868 0.078 0.000 0.946 32 T HN 0.257 nan 8.240 nan 0.000 0.542 33 K N 3.625 124.048 120.400 0.039 0.000 2.155 33 K HA 0.230 4.552 4.320 0.004 0.000 0.240 33 K C -0.079 176.529 176.600 0.014 0.000 1.193 33 K CA -0.075 56.227 56.287 0.024 0.000 1.104 33 K CB -0.222 32.291 32.500 0.022 0.000 1.558 33 K HN 0.570 nan 8.250 nan 0.000 0.313 34 I N 2.886 123.463 120.570 0.012 0.000 2.436 34 I HA -0.072 4.100 4.170 0.004 0.000 0.289 34 I C 1.457 177.556 176.117 -0.029 0.000 1.083 34 I CA -0.147 61.154 61.300 0.001 0.000 1.372 34 I CB 0.940 38.948 38.000 0.013 0.000 1.408 34 I HN 0.300 nan 8.210 nan 0.000 0.516 35 V N 3.327 123.204 119.914 -0.062 0.000 3.565 35 V HA 0.593 4.715 4.120 0.004 0.000 0.260 35 V C 0.634 176.527 176.094 -0.335 0.000 1.231 35 V CA 0.497 62.703 62.300 -0.157 0.000 1.100 35 V CB -0.037 31.716 31.823 -0.117 0.000 0.807 35 V HN 0.730 nan 8.190 nan 0.000 0.454 36 A N -0.971 121.744 122.820 -0.174 0.000 2.586 36 A HA 0.879 5.201 4.320 0.004 0.000 0.290 36 A C -0.360 177.249 177.584 0.041 0.000 1.086 36 A CA -0.086 51.901 52.037 -0.082 0.000 0.665 36 A CB 0.913 19.866 19.000 -0.079 0.000 1.279 36 A HN 1.136 nan 8.150 nan 0.000 0.423 37 G N -1.100 107.773 108.800 0.123 0.000 2.619 37 G HA2 0.684 4.646 3.960 0.004 0.000 0.296 37 G HA3 0.684 4.646 3.960 0.004 0.000 0.296 37 G C -1.775 173.222 174.900 0.163 0.000 1.334 37 G CA -0.586 44.579 45.100 0.109 0.000 0.934 37 G HN 1.365 nan 8.290 nan 0.000 0.476 38 V N 0.095 120.084 119.914 0.125 0.000 2.733 38 V HA 0.785 4.907 4.120 0.004 0.000 0.306 38 V C -0.544 175.604 176.094 0.090 0.000 1.084 38 V CA -0.561 61.814 62.300 0.125 0.000 0.905 38 V CB 2.233 34.125 31.823 0.115 0.000 1.010 38 V HN 0.891 nan 8.190 nan 0.000 0.424 39 T N 5.899 120.497 114.554 0.074 0.000 3.548 39 T HA 0.327 4.679 4.350 0.004 0.000 0.329 39 T C -2.977 171.750 174.700 0.046 0.000 0.960 39 T CA -0.956 61.177 62.100 0.056 0.000 1.041 39 T CB 2.147 71.040 68.868 0.043 0.000 1.065 39 T HN 0.318 nan 8.240 nan 0.000 0.459 40 P HA 0.250 nan 4.420 nan 0.000 0.260 40 P C 1.083 178.399 177.300 0.026 0.000 1.185 40 P CA 1.306 64.428 63.100 0.037 0.000 0.763 40 P CB 0.222 31.942 31.700 0.034 0.000 0.776 41 G N 3.083 111.896 108.800 0.022 0.000 2.194 41 G HA2 -0.214 3.748 3.960 0.004 0.000 0.236 41 G HA3 -0.214 3.748 3.960 0.004 0.000 0.236 41 G C 0.856 175.758 174.900 0.004 0.000 0.987 41 G CA -0.214 44.893 45.100 0.013 0.000 0.635 41 G HN 0.477 nan 8.290 nan 0.000 0.520 42 K N 0.923 121.325 120.400 0.003 0.000 2.387 42 K HA 0.310 4.632 4.320 0.004 0.000 0.203 42 K C 1.333 177.912 176.600 -0.036 0.000 1.030 42 K CA 0.303 56.583 56.287 -0.013 0.000 1.099 42 K CB 0.677 33.172 32.500 -0.008 0.000 0.863 42 K HN 0.545 nan 8.250 nan 0.000 0.529 43 G N 0.242 109.026 108.800 -0.027 0.000 2.305 43 G HA2 0.294 4.256 3.960 0.004 0.000 0.243 43 G HA3 0.294 4.256 3.960 0.004 0.000 0.243 43 G C 0.951 175.789 174.900 -0.104 0.000 1.288 43 G CA 0.761 45.822 45.100 -0.065 0.000 0.901 43 G HN 0.313 nan 8.290 nan 0.000 0.516 44 G N 1.561 110.245 108.800 -0.193 0.000 2.259 44 G HA2 -0.245 3.717 3.960 0.004 0.000 0.217 44 G HA3 -0.245 3.717 3.960 0.004 0.000 0.217 44 G C 0.667 175.482 174.900 -0.142 0.000 1.001 44 G CA 0.347 45.350 45.100 -0.161 0.000 0.627 44 G HN 0.707 nan 8.290 nan 0.000 0.501 45 M N 0.284 119.807 119.600 -0.128 0.000 2.114 45 M HA 0.610 5.093 4.480 0.004 0.000 0.280 45 M C 0.312 176.543 176.300 -0.115 0.000 1.209 45 M CA 0.111 55.353 55.300 -0.096 0.000 1.044 45 M CB 0.947 33.507 32.600 -0.067 0.000 1.404 45 M HN 0.220 nan 8.290 nan 0.000 0.499 46 E N 0.110 120.262 120.200 -0.080 0.000 2.290 46 E HA 0.489 4.841 4.350 0.004 0.000 0.274 46 E C -2.021 174.549 176.600 -0.051 0.000 0.889 46 E CA -0.516 55.840 56.400 -0.072 0.000 0.760 46 E CB 2.222 31.886 29.700 -0.061 0.000 1.206 46 E HN 0.390 nan 8.360 nan 0.000 0.419 47 V N 6.280 126.167 119.914 -0.045 0.000 2.376 47 V HA 0.257 4.379 4.120 0.004 0.000 0.287 47 V C 0.499 176.573 176.094 -0.035 0.000 1.015 47 V CA -0.574 61.704 62.300 -0.036 0.000 0.834 47 V CB 1.082 32.887 31.823 -0.030 0.000 1.001 47 V HN 0.905 nan 8.190 nan 0.000 0.428 48 L N 5.111 126.313 121.223 -0.035 0.000 3.678 48 L HA -0.282 4.060 4.340 0.004 0.000 0.425 48 L C 1.441 178.294 176.870 -0.029 0.000 1.240 48 L CA 0.759 55.578 54.840 -0.035 0.000 0.876 48 L CB -1.631 40.403 42.059 -0.042 0.000 1.766 48 L HN 1.135 nan 8.230 nan 0.000 0.917 49 G N -2.072 106.712 108.800 -0.027 0.000 2.205 49 G HA2 -0.284 3.678 3.960 0.004 0.000 0.261 49 G HA3 -0.284 3.678 3.960 0.004 0.000 0.261 49 G C 0.191 175.077 174.900 -0.023 0.000 0.980 49 G CA 0.060 45.147 45.100 -0.022 0.000 0.632 49 G HN 0.340 nan 8.290 nan 0.000 0.533 50 V N 3.581 123.476 119.914 -0.031 0.000 2.432 50 V HA 0.457 4.579 4.120 0.004 0.000 0.275 50 V C -1.270 174.792 176.094 -0.053 0.000 1.043 50 V CA -1.380 60.898 62.300 -0.038 0.000 0.925 50 V CB 1.469 33.274 31.823 -0.029 0.000 0.985 50 V HN 0.250 nan 8.190 nan 0.000 0.466 51 P HA 0.199 nan 4.420 nan 0.000 0.276 51 P C -0.760 176.415 177.300 -0.208 0.000 1.230 51 P CA 0.018 63.032 63.100 -0.142 0.000 0.776 51 P CB 1.374 33.039 31.700 -0.058 0.000 0.888 52 V N 5.019 124.734 119.914 -0.331 0.000 2.483 52 V HA 0.378 4.500 4.120 0.004 0.000 0.295 52 V C -0.237 175.575 176.094 -0.469 0.000 1.035 52 V CA -0.330 61.829 62.300 -0.235 0.000 0.896 52 V CB 0.737 32.491 31.823 -0.115 0.000 0.986 52 V HN 0.447 nan 8.190 nan 0.000 0.447 53 Y N 0.676 120.972 120.300 -0.007 0.000 2.602 53 Y HA 0.426 4.977 4.550 0.001 0.000 0.342 53 Y C 1.103 177.004 175.900 0.003 0.000 1.029 53 Y CA -1.057 57.035 58.100 -0.012 0.000 1.080 53 Y CB 1.313 39.767 38.460 -0.010 0.000 1.284 53 Y HN 0.536 nan 8.280 nan 0.000 0.485 54 D N 0.046 120.542 120.400 0.160 0.000 2.234 54 D HA -0.030 4.612 4.640 0.004 0.000 0.205 54 D C 0.442 176.799 176.300 0.096 0.000 0.962 54 D CA 1.377 55.435 54.000 0.096 0.000 0.855 54 D CB 0.248 41.089 40.800 0.068 0.000 0.951 54 D HN 0.631 nan 8.370 nan 0.000 0.500 55 T N -3.655 110.968 114.554 0.115 0.000 2.883 55 T HA 0.356 4.708 4.350 0.004 0.000 0.296 55 T C 1.173 175.914 174.700 0.068 0.000 1.117 55 T CA -0.789 61.358 62.100 0.079 0.000 1.006 55 T CB 1.973 70.875 68.868 0.057 0.000 1.191 55 T HN -0.271 nan 8.240 nan 0.000 0.508 56 V N 1.074 121.017 119.914 0.048 0.000 2.427 56 V HA -0.080 4.042 4.120 0.004 0.000 0.248 56 V C 2.703 178.799 176.094 0.003 0.000 1.051 56 V CA 1.651 63.968 62.300 0.028 0.000 1.048 56 V CB -0.885 30.957 31.823 0.032 0.000 0.666 56 V HN 0.825 nan 8.190 nan 0.000 0.456 57 K N 0.538 120.947 120.400 0.015 0.000 2.063 57 K HA -0.180 4.142 4.320 0.004 0.000 0.208 57 K C 2.092 178.689 176.600 -0.006 0.000 1.048 57 K CA 1.636 57.928 56.287 0.008 0.000 0.928 57 K CB -0.360 32.150 32.500 0.017 0.000 0.713 57 K HN 0.601 nan 8.250 nan 0.000 0.442 58 E N -0.617 119.583 120.200 -0.000 0.000 2.072 58 E HA -0.139 4.213 4.350 0.004 0.000 0.191 58 E C 1.963 178.423 176.600 -0.234 0.000 0.985 58 E CA 0.994 57.390 56.400 -0.006 0.000 0.801 58 E CB -0.136 29.610 29.700 0.076 0.000 0.750 58 E HN 0.343 nan 8.360 nan 0.000 0.452 59 A N 1.343 123.938 122.820 -0.374 0.000 1.877 59 A HA -0.162 4.160 4.320 0.004 0.000 0.216 59 A C 2.546 179.985 177.584 -0.243 0.000 1.186 59 A CA 1.739 53.377 52.037 -0.664 0.000 0.620 59 A CB -0.939 17.910 19.000 -0.251 0.000 0.822 59 A HN 0.240 nan 8.150 nan 0.000 0.443 60 V N -2.740 117.116 119.914 -0.096 0.000 2.913 60 V HA 0.095 4.217 4.120 0.004 0.000 0.260 60 V C 2.283 178.349 176.094 -0.046 0.000 1.098 60 V CA 1.539 63.819 62.300 -0.032 0.000 1.121 60 V CB -1.276 30.537 31.823 -0.017 0.000 0.714 60 V HN 0.502 nan 8.190 nan 0.000 0.487 61 A N -0.243 122.550 122.820 -0.044 0.000 2.119 61 A HA -0.031 4.291 4.320 0.004 0.000 0.217 61 A C 1.807 179.235 177.584 -0.260 0.000 1.153 61 A CA 1.641 53.618 52.037 -0.099 0.000 0.692 61 A CB -0.641 18.326 19.000 -0.054 0.000 0.799 61 A HN 0.753 nan 8.150 nan 0.000 0.458 62 H N -1.949 116.947 119.070 -0.290 0.000 3.058 62 H HA 0.274 4.832 4.556 0.003 0.000 0.258 62 H C -0.320 174.603 175.328 -0.675 0.000 1.015 62 H CA 0.087 55.867 56.048 -0.445 0.000 1.210 62 H CB 0.417 29.877 29.762 -0.503 0.000 1.481 62 H HN 0.485 nan 8.280 nan 0.000 0.492 63 H N 0.370 119.446 119.070 0.010 0.000 2.771 63 H HA 0.209 4.767 4.556 0.003 0.000 0.361 63 H C -0.445 174.875 175.328 -0.014 0.000 1.108 63 H CA -0.660 55.392 56.048 0.007 0.000 1.201 63 H CB 1.988 31.759 29.762 0.015 0.000 1.681 63 H HN 0.130 nan 8.280 nan 0.000 0.534 64 E N 2.369 122.633 120.200 0.106 0.000 2.290 64 E HA 0.233 4.586 4.350 0.004 0.000 0.277 64 E C -0.319 176.316 176.600 0.059 0.000 1.035 64 E CA -0.340 56.092 56.400 0.053 0.000 0.873 64 E CB 1.796 31.516 29.700 0.034 0.000 1.029 64 E HN 0.218 nan 8.360 nan 0.000 0.419 65 V N 3.758 123.693 119.914 0.034 0.000 2.588 65 V HA 0.138 4.261 4.120 0.004 0.000 0.304 65 V C 0.514 176.610 176.094 0.004 0.000 1.042 65 V CA -0.627 61.685 62.300 0.021 0.000 0.877 65 V CB 1.954 33.788 31.823 0.019 0.000 0.996 65 V HN 0.570 nan 8.190 nan 0.000 0.425 66 D N 2.591 122.990 120.400 -0.001 0.000 2.338 66 D HA 0.363 5.005 4.640 0.004 0.000 0.208 66 D C 0.534 176.820 176.300 -0.022 0.000 0.997 66 D CA 0.974 54.966 54.000 -0.013 0.000 0.880 66 D CB 1.379 42.171 40.800 -0.013 0.000 0.980 66 D HN 0.657 nan 8.370 nan 0.000 0.509 67 A N -0.151 122.657 122.820 -0.021 0.000 2.594 67 A HA 0.555 4.877 4.320 0.004 0.000 0.295 67 A C -1.133 176.435 177.584 -0.026 0.000 1.071 67 A CA -0.484 51.534 52.037 -0.032 0.000 0.685 67 A CB 2.111 21.086 19.000 -0.041 0.000 1.285 67 A HN -0.089 nan 8.150 nan 0.000 0.405 68 S N 0.196 115.874 115.700 -0.037 0.000 2.542 68 S HA 0.796 5.268 4.470 0.004 0.000 0.293 68 S C -1.127 173.434 174.600 -0.065 0.000 1.089 68 S CA -0.475 57.705 58.200 -0.033 0.000 0.961 68 S CB 1.014 64.200 63.200 -0.025 0.000 1.062 68 S HN 1.241 nan 8.310 nan 0.000 0.483 69 I N 4.417 124.946 120.570 -0.068 0.000 2.498 69 I HA 0.583 4.755 4.170 0.004 0.000 0.290 69 I C -1.579 174.409 176.117 -0.214 0.000 1.032 69 I CA -1.123 60.074 61.300 -0.171 0.000 1.073 69 I CB 1.189 39.094 38.000 -0.159 0.000 1.251 69 I HN 0.665 nan 8.210 nan 0.000 0.426 70 I N 7.378 127.742 120.570 -0.342 0.000 2.378 70 I HA 0.276 4.449 4.170 0.004 0.000 0.291 70 I C -0.687 175.167 176.117 -0.438 0.000 0.992 70 I CA -0.224 60.920 61.300 -0.260 0.000 1.154 70 I CB 1.421 39.337 38.000 -0.141 0.000 1.315 70 I HN 0.578 nan 8.210 nan 0.000 0.448 71 F N 4.634 124.594 119.950 0.016 0.000 2.683 71 F HA 0.234 4.762 4.527 0.002 0.000 0.306 71 F C 0.583 176.398 175.800 0.026 0.000 1.102 71 F CA -0.279 57.737 58.000 0.026 0.000 1.244 71 F CB 0.370 39.401 39.000 0.052 0.000 1.029 71 F HN 0.098 nan 8.300 nan 0.000 0.545 72 V N 2.579 122.572 119.914 0.132 0.000 2.763 72 V HA 0.014 4.136 4.120 0.004 0.000 0.306 72 V C -1.764 174.372 176.094 0.070 0.000 1.059 72 V CA -1.384 60.971 62.300 0.091 0.000 1.138 72 V CB 0.153 32.008 31.823 0.054 0.000 0.940 72 V HN -0.039 nan 8.190 nan 0.000 0.489 73 P HA 0.018 nan 4.420 nan 0.000 0.266 73 P C 0.630 177.949 177.300 0.033 0.000 1.193 73 P CA 0.564 63.693 63.100 0.048 0.000 0.770 73 P CB 0.506 32.231 31.700 0.040 0.000 0.836 74 A N 5.947 128.783 122.820 0.027 0.000 1.915 74 A HA -0.197 4.125 4.320 0.004 0.000 0.220 74 A C -0.378 177.214 177.584 0.013 0.000 1.198 74 A CA 2.167 54.214 52.037 0.017 0.000 0.647 74 A CB -2.586 16.423 19.000 0.015 0.000 0.825 74 A HN 0.528 nan 8.150 nan 0.000 0.456 75 P HA -0.037 nan 4.420 nan 0.000 0.219 75 P C 1.018 178.327 177.300 0.014 0.000 1.146 75 P CA 1.828 64.936 63.100 0.013 0.000 0.808 75 P CB 0.031 31.739 31.700 0.014 0.000 0.779 76 A N -1.646 121.184 122.820 0.017 0.000 2.469 76 A HA 0.546 4.868 4.320 0.004 0.000 0.245 76 A C 1.919 179.513 177.584 0.016 0.000 1.221 76 A CA 0.539 52.587 52.037 0.018 0.000 0.946 76 A CB -0.588 18.426 19.000 0.023 0.000 1.049 76 A HN 0.088 nan 8.150 nan 0.000 0.529 77 A N 0.475 123.302 122.820 0.012 0.000 1.902 77 A HA 0.151 4.473 4.320 0.004 0.000 0.217 77 A C 2.393 179.973 177.584 -0.006 0.000 1.181 77 A CA 1.974 54.012 52.037 0.002 0.000 0.623 77 A CB -0.820 18.177 19.000 -0.005 0.000 0.818 77 A HN 1.077 nan 8.150 nan 0.000 0.443 78 A N -0.030 122.787 122.820 -0.004 0.000 1.902 78 A HA -0.198 4.125 4.320 0.004 0.000 0.217 78 A C 1.795 179.381 177.584 0.003 0.000 1.181 78 A CA 1.804 53.837 52.037 -0.007 0.000 0.623 78 A CB -0.569 18.428 19.000 -0.004 0.000 0.818 78 A HN 0.496 nan 8.150 nan 0.000 0.443 79 D N 0.029 120.437 120.400 0.013 0.000 2.178 79 D HA -0.049 4.593 4.640 0.004 0.000 0.201 79 D C 2.216 178.534 176.300 0.030 0.000 0.980 79 D CA 1.347 55.363 54.000 0.027 0.000 0.842 79 D CB -0.294 40.522 40.800 0.027 0.000 0.948 79 D HN 0.442 nan 8.370 nan 0.000 0.472 80 A N 1.270 124.102 122.820 0.019 0.000 1.902 80 A HA -0.053 4.269 4.320 0.004 0.000 0.217 80 A C 2.348 179.936 177.584 0.007 0.000 1.181 80 A CA 2.019 54.067 52.037 0.019 0.000 0.623 80 A CB -0.545 18.464 19.000 0.015 0.000 0.818 80 A HN 0.238 nan 8.150 nan 0.000 0.443 81 A N -0.286 122.528 122.820 -0.010 0.000 1.898 81 A HA -0.010 4.312 4.320 0.004 0.000 0.216 81 A C 2.155 179.722 177.584 -0.027 0.000 1.181 81 A CA 1.425 53.444 52.037 -0.030 0.000 0.620 81 A CB -0.573 18.401 19.000 -0.043 0.000 0.819 81 A HN 0.465 nan 8.150 nan 0.000 0.442 82 L N -0.866 120.354 121.223 -0.006 0.000 2.083 82 L HA -0.193 4.149 4.340 0.004 0.000 0.209 82 L C 2.644 179.559 176.870 0.074 0.000 1.083 82 L CA 1.704 56.544 54.840 0.001 0.000 0.752 82 L CB -0.460 41.640 42.059 0.069 0.000 0.899 82 L HN 0.570 nan 8.230 nan 0.000 0.433 83 E N 0.332 120.589 120.200 0.095 0.000 2.077 83 E HA -0.258 4.094 4.350 0.004 0.000 0.193 83 E C 2.218 178.862 176.600 0.075 0.000 0.989 83 E CA 1.238 57.705 56.400 0.112 0.000 0.800 83 E CB 0.027 29.768 29.700 0.068 0.000 0.746 83 E HN 0.476 nan 8.360 nan 0.000 0.452 84 A N 1.117 123.952 122.820 0.026 0.000 1.902 84 A HA -0.101 4.221 4.320 0.004 0.000 0.217 84 A C 2.368 179.942 177.584 -0.017 0.000 1.181 84 A CA 1.781 53.820 52.037 0.003 0.000 0.623 84 A CB -0.699 18.291 19.000 -0.017 0.000 0.818 84 A HN 0.400 nan 8.150 nan 0.000 0.443 85 A N -1.298 121.485 122.820 -0.061 0.000 1.902 85 A HA -0.187 4.135 4.320 0.004 0.000 0.217 85 A C 2.018 179.527 177.584 -0.126 0.000 1.181 85 A CA 1.542 53.504 52.037 -0.124 0.000 0.623 85 A CB -0.906 17.970 19.000 -0.207 0.000 0.818 85 A HN 0.640 nan 8.150 nan 0.000 0.443 86 H N -0.576 118.486 119.070 -0.013 0.000 2.491 86 H HA 0.068 4.628 4.556 0.005 0.000 0.290 86 H C 2.191 177.513 175.328 -0.011 0.000 1.050 86 H CA 1.110 57.151 56.048 -0.011 0.000 1.309 86 H CB -0.147 29.610 29.762 -0.007 0.000 1.392 86 H HN 0.528 nan 8.280 nan 0.000 0.554 87 A N -0.249 122.624 122.820 0.089 0.000 2.208 87 A HA 0.286 4.609 4.320 0.004 0.000 0.209 87 A C 2.007 179.602 177.584 0.018 0.000 1.161 87 A CA 0.956 53.021 52.037 0.046 0.000 0.782 87 A CB -0.080 18.940 19.000 0.032 0.000 0.816 87 A HN 0.466 nan 8.150 nan 0.000 0.477 88 G N -0.791 108.013 108.800 0.005 0.000 2.157 88 G HA2 -0.205 3.757 3.960 0.004 0.000 0.239 88 G HA3 -0.205 3.757 3.960 0.004 0.000 0.239 88 G C 0.139 175.028 174.900 -0.019 0.000 0.982 88 G CA 0.050 45.144 45.100 -0.010 0.000 0.650 88 G HN 0.458 nan 8.290 nan 0.000 0.527 89 I N 1.488 122.045 120.570 -0.021 0.000 2.581 89 I HA 0.089 4.261 4.170 0.004 0.000 0.285 89 I C -0.414 175.680 176.117 -0.037 0.000 1.129 89 I CA -1.549 59.736 61.300 -0.025 0.000 1.397 89 I CB 1.067 39.053 38.000 -0.023 0.000 1.399 89 I HN -0.069 nan 8.210 nan 0.000 0.537 90 P HA -0.121 nan 4.420 nan 0.000 0.215 90 P C -0.124 177.144 177.300 -0.054 0.000 1.153 90 P CA 1.027 64.100 63.100 -0.044 0.000 0.853 90 P CB 0.234 31.910 31.700 -0.039 0.000 0.788 91 L N -0.708 120.483 121.223 -0.054 0.000 2.381 91 L HA 0.479 4.821 4.340 0.004 0.000 0.274 91 L C -1.148 175.683 176.870 -0.065 0.000 0.988 91 L CA -0.659 54.142 54.840 -0.064 0.000 0.824 91 L CB 1.243 43.263 42.059 -0.066 0.000 1.263 91 L HN -0.244 nan 8.230 nan 0.000 0.410 92 I N 5.682 126.207 120.570 -0.075 0.000 2.447 92 I HA 0.413 4.585 4.170 0.004 0.000 0.287 92 I C -0.917 175.141 176.117 -0.097 0.000 1.023 92 I CA -0.853 60.400 61.300 -0.080 0.000 1.083 92 I CB 2.025 39.980 38.000 -0.075 0.000 1.245 92 I HN 0.204 nan 8.210 nan 0.000 0.434 93 V N 7.036 126.881 119.914 -0.116 0.000 2.311 93 V HA 0.275 4.397 4.120 0.004 0.000 0.275 93 V C -0.269 175.714 176.094 -0.184 0.000 1.022 93 V CA -0.554 61.660 62.300 -0.144 0.000 0.830 93 V CB 1.544 33.275 31.823 -0.153 0.000 1.012 93 V HN 0.408 nan 8.190 nan 0.000 0.452 94 L N 6.831 127.958 121.223 -0.161 0.000 2.272 94 L HA 0.442 4.784 4.340 0.004 0.000 0.284 94 L C 0.884 177.646 176.870 -0.180 0.000 1.045 94 L CA 0.382 55.122 54.840 -0.166 0.000 0.842 94 L CB 0.647 42.639 42.059 -0.111 0.000 1.224 94 L HN 0.421 nan 8.230 nan 0.000 0.430 95 I N 1.395 121.804 120.570 -0.268 0.000 2.277 95 I HA -0.046 4.126 4.170 0.004 0.000 0.243 95 I C 0.978 177.027 176.117 -0.112 0.000 1.094 95 I CA 0.481 61.643 61.300 -0.230 0.000 1.393 95 I CB -1.189 36.567 38.000 -0.407 0.000 1.078 95 I HN 0.486 nan 8.210 nan 0.000 0.417 96 T N 3.840 118.338 114.554 -0.093 0.000 2.777 96 T HA -0.117 4.235 4.350 0.004 0.000 0.273 96 T C 0.537 175.229 174.700 -0.013 0.000 1.016 96 T CA 0.442 62.530 62.100 -0.020 0.000 1.156 96 T CB 0.439 69.300 68.868 -0.010 0.000 1.019 96 T HN 0.209 nan 8.240 nan 0.000 0.503 97 E N 1.430 121.635 120.200 0.008 0.000 2.248 97 E HA 0.440 4.792 4.350 0.004 0.000 0.272 97 E C 1.050 177.655 176.600 0.009 0.000 1.008 97 E CA 0.232 56.637 56.400 0.007 0.000 0.856 97 E CB 1.163 30.874 29.700 0.017 0.000 1.120 97 E HN 0.886 nan 8.360 nan 0.000 0.397 98 G N 3.485 112.288 108.800 0.005 0.000 2.141 98 G HA2 -0.234 3.729 3.960 0.004 0.000 0.242 98 G HA3 -0.234 3.729 3.960 0.004 0.000 0.242 98 G C 0.374 175.276 174.900 0.003 0.000 0.982 98 G CA 0.219 45.322 45.100 0.006 0.000 0.662 98 G HN 0.489 nan 8.290 nan 0.000 0.527 99 I N 1.955 122.524 120.570 -0.002 0.000 2.533 99 I HA 0.187 4.360 4.170 0.004 0.000 0.284 99 I C -1.430 174.685 176.117 -0.003 0.000 1.109 99 I CA -1.683 59.614 61.300 -0.004 0.000 1.412 99 I CB 0.637 38.631 38.000 -0.011 0.000 1.396 99 I HN -0.089 nan 8.210 nan 0.000 0.543 100 P HA -0.001 nan 4.420 nan 0.000 0.264 100 P C 0.742 178.040 177.300 -0.004 0.000 1.183 100 P CA 0.152 63.251 63.100 -0.001 0.000 0.763 100 P CB 0.486 32.187 31.700 0.001 0.000 0.807 101 T N 2.316 116.868 114.554 -0.004 0.000 2.699 101 T HA -0.213 4.139 4.350 0.004 0.000 0.268 101 T C 1.588 176.285 174.700 -0.006 0.000 1.036 101 T CA 1.263 63.359 62.100 -0.005 0.000 1.147 101 T CB -0.508 68.358 68.868 -0.004 0.000 0.862 101 T HN 0.280 nan 8.240 nan 0.000 0.446 102 L N 1.496 122.717 121.223 -0.003 0.000 2.046 102 L HA -0.083 4.259 4.340 0.004 0.000 0.208 102 L C 1.801 178.669 176.870 -0.003 0.000 1.077 102 L CA 1.888 56.727 54.840 -0.002 0.000 0.747 102 L CB -0.793 41.266 42.059 -0.000 0.000 0.896 102 L HN 0.070 nan 8.230 nan 0.000 0.432 103 D N -1.035 119.364 120.400 -0.003 0.000 2.097 103 D HA -0.232 4.410 4.640 0.004 0.000 0.195 103 D C 2.110 178.405 176.300 -0.008 0.000 0.989 103 D CA 1.583 55.581 54.000 -0.003 0.000 0.827 103 D CB -0.186 40.614 40.800 -0.001 0.000 0.966 103 D HN 0.276 nan 8.370 nan 0.000 0.456 104 M N 0.236 119.830 119.600 -0.011 0.000 2.086 104 M HA -0.099 4.383 4.480 0.004 0.000 0.261 104 M C 2.092 178.380 176.300 -0.020 0.000 1.067 104 M CA 1.025 56.315 55.300 -0.018 0.000 1.116 104 M CB -0.501 32.087 32.600 -0.020 0.000 1.348 104 M HN -0.007 nan 8.290 nan 0.000 0.407 105 V N -0.072 119.833 119.914 -0.015 0.000 2.407 105 V HA -0.283 3.839 4.120 0.004 0.000 0.248 105 V C 2.287 178.373 176.094 -0.014 0.000 1.055 105 V CA 2.009 64.300 62.300 -0.015 0.000 1.049 105 V CB -0.383 31.434 31.823 -0.010 0.000 0.662 105 V HN 0.537 nan 8.190 nan 0.000 0.455 106 R N -0.014 120.480 120.500 -0.010 0.000 2.081 106 R HA -0.064 4.278 4.340 0.004 0.000 0.235 106 R C 2.428 178.720 176.300 -0.013 0.000 1.131 106 R CA 1.474 57.570 56.100 -0.007 0.000 0.960 106 R CB -0.635 29.665 30.300 0.000 0.000 0.856 106 R HN 0.614 nan 8.270 nan 0.000 0.436 107 A N 0.652 123.462 122.820 -0.017 0.000 1.873 107 A HA -0.105 4.217 4.320 0.004 0.000 0.215 107 A C 2.354 179.915 177.584 -0.040 0.000 1.186 107 A CA 1.293 53.314 52.037 -0.027 0.000 0.616 107 A CB -0.571 18.412 19.000 -0.028 0.000 0.823 107 A HN 0.105 nan 8.150 nan 0.000 0.442 108 V N 0.049 119.941 119.914 -0.037 0.000 2.255 108 V HA -0.276 3.846 4.120 0.004 0.000 0.247 108 V C 2.624 178.693 176.094 -0.041 0.000 1.051 108 V CA 2.527 64.802 62.300 -0.042 0.000 1.018 108 V CB -0.844 30.956 31.823 -0.038 0.000 0.641 108 V HN 0.546 nan 8.190 nan 0.000 0.445 109 E N -0.114 120.067 120.200 -0.031 0.000 2.051 109 E HA -0.215 4.137 4.350 0.004 0.000 0.192 109 E C 2.239 178.819 176.600 -0.033 0.000 0.991 109 E CA 1.588 57.972 56.400 -0.027 0.000 0.799 109 E CB -0.290 29.400 29.700 -0.017 0.000 0.748 109 E HN 0.693 nan 8.360 nan 0.000 0.449 110 E N -0.062 120.117 120.200 -0.036 0.000 2.072 110 E HA -0.134 4.218 4.350 0.004 0.000 0.191 110 E C 2.029 178.577 176.600 -0.087 0.000 0.985 110 E CA 0.845 57.216 56.400 -0.048 0.000 0.801 110 E CB -0.082 29.597 29.700 -0.036 0.000 0.750 110 E HN 0.224 nan 8.360 nan 0.000 0.452 111 I N 1.029 121.543 120.570 -0.094 0.000 2.286 111 I HA -0.265 3.908 4.170 0.004 0.000 0.248 111 I C 2.664 178.729 176.117 -0.088 0.000 1.115 111 I CA 1.073 62.306 61.300 -0.112 0.000 1.392 111 I CB -0.263 37.679 38.000 -0.097 0.000 1.065 111 I HN 0.098 nan 8.210 nan 0.000 0.418 112 K N 1.529 121.889 120.400 -0.067 0.000 2.057 112 K HA -0.188 4.135 4.320 0.004 0.000 0.207 112 K C 2.175 178.745 176.600 -0.050 0.000 1.049 112 K CA 1.567 57.821 56.287 -0.055 0.000 0.931 112 K CB -0.101 32.372 32.500 -0.045 0.000 0.714 112 K HN 0.285 nan 8.250 nan 0.000 0.440 113 A N 1.043 123.834 122.820 -0.048 0.000 1.969 113 A HA -0.052 4.271 4.320 0.004 0.000 0.218 113 A C 2.006 179.563 177.584 -0.045 0.000 1.169 113 A CA 0.969 52.983 52.037 -0.038 0.000 0.635 113 A CB -0.390 18.593 19.000 -0.028 0.000 0.810 113 A HN 0.330 nan 8.150 nan 0.000 0.445 114 L N -1.744 119.436 121.223 -0.071 0.000 2.313 114 L HA 0.100 4.442 4.340 0.004 0.000 0.214 114 L C 1.827 178.660 176.870 -0.063 0.000 1.119 114 L CA 0.798 55.590 54.840 -0.081 0.000 0.809 114 L CB -0.153 41.812 42.059 -0.155 0.000 0.933 114 L HN 0.601 nan 8.230 nan 0.000 0.449 115 G N -1.144 107.620 108.800 -0.060 0.000 2.184 115 G HA2 -0.214 3.748 3.960 0.004 0.000 0.206 115 G HA3 -0.214 3.748 3.960 0.004 0.000 0.206 115 G C 0.213 175.079 174.900 -0.056 0.000 0.995 115 G CA 0.042 45.111 45.100 -0.050 0.000 0.651 115 G HN 0.252 nan 8.290 nan 0.000 0.511 116 S N -0.156 115.503 115.700 -0.068 0.000 2.617 116 S HA 0.678 5.151 4.470 0.004 0.000 0.283 116 S C 0.325 174.883 174.600 -0.070 0.000 1.189 116 S CA -0.620 57.539 58.200 -0.069 0.000 1.036 116 S CB 1.847 65.001 63.200 -0.077 0.000 1.014 116 S HN 0.519 nan 8.310 nan 0.000 0.522 117 R N 1.594 122.051 120.500 -0.071 0.000 2.265 117 R HA 0.468 4.810 4.340 0.004 0.000 0.319 117 R C -1.432 174.820 176.300 -0.080 0.000 1.006 117 R CA -0.605 55.449 56.100 -0.076 0.000 0.880 117 R CB 0.411 30.663 30.300 -0.080 0.000 1.077 117 R HN 0.470 nan 8.270 nan 0.000 0.454 118 L N 6.631 127.805 121.223 -0.081 0.000 2.305 118 L HA 0.484 4.826 4.340 0.004 0.000 0.284 118 L C -1.091 175.725 176.870 -0.089 0.000 1.013 118 L CA -0.261 54.529 54.840 -0.083 0.000 0.819 118 L CB 1.400 43.413 42.059 -0.077 0.000 1.227 118 L HN 0.606 nan 8.230 nan 0.000 0.417 119 I N 6.148 126.661 120.570 -0.096 0.000 2.339 119 I HA 0.770 4.942 4.170 0.004 0.000 0.290 119 I C 0.701 176.757 176.117 -0.102 0.000 0.994 119 I CA -0.088 61.151 61.300 -0.102 0.000 1.191 119 I CB 0.955 38.893 38.000 -0.104 0.000 1.343 119 I HN 0.866 nan 8.210 nan 0.000 0.458 120 G N 4.181 112.923 108.800 -0.097 0.000 2.352 120 G HA2 0.051 4.013 3.960 0.004 0.000 0.324 120 G HA3 0.051 4.013 3.960 0.004 0.000 0.324 120 G C -0.206 174.648 174.900 -0.075 0.000 1.249 120 G CA -0.462 44.585 45.100 -0.089 0.000 1.053 120 G HN 0.865 nan 8.290 nan 0.000 0.492 121 G N -1.050 107.712 108.800 -0.064 0.000 2.489 121 G HA2 0.504 4.467 3.960 0.004 0.000 0.271 121 G HA3 0.504 4.467 3.960 0.004 0.000 0.271 121 G C 0.668 175.533 174.900 -0.058 0.000 1.427 121 G CA 1.130 46.190 45.100 -0.066 0.000 1.057 121 G HN 2.215 nan 8.290 nan 0.000 0.532 122 N N -1.846 116.825 118.700 -0.049 0.000 2.669 122 N HA -0.190 4.553 4.740 0.004 0.000 0.266 122 N C -0.312 175.176 175.510 -0.037 0.000 1.024 122 N CA 0.815 53.846 53.050 -0.033 0.000 0.766 122 N CB -1.592 36.883 38.487 -0.020 0.000 0.898 122 N HN 1.076 nan 8.380 nan 0.000 0.548 123 C N -1.226 118.044 119.300 -0.050 0.000 3.171 123 C HA 0.778 5.240 4.460 0.004 0.000 0.308 123 C C -1.650 173.316 174.990 -0.040 0.000 1.334 123 C CA -1.069 57.921 59.018 -0.046 0.000 1.473 123 C CB 1.742 29.441 27.740 -0.069 0.000 1.866 123 C HN 0.289 nan 8.230 nan 0.000 0.465 124 P HA 0.303 nan 4.420 nan 0.000 0.240 124 P C 0.834 178.113 177.300 -0.036 0.000 1.190 124 P CA 1.783 64.897 63.100 0.024 0.000 0.781 124 P CB 0.270 32.069 31.700 0.164 0.000 0.931 125 G N 0.591 109.351 108.800 -0.067 0.000 2.472 125 G HA2 -0.130 3.832 3.960 0.004 0.000 0.205 125 G HA3 -0.130 3.832 3.960 0.004 0.000 0.205 125 G C -1.489 173.351 174.900 -0.100 0.000 1.270 125 G CA -0.294 44.745 45.100 -0.102 0.000 0.974 125 G HN 0.376 nan 8.290 nan 0.000 0.542 126 I N 0.069 120.562 120.570 -0.127 0.000 2.647 126 I HA 0.859 5.032 4.170 0.004 0.000 0.295 126 I C -0.764 175.233 176.117 -0.200 0.000 1.078 126 I CA -1.388 59.830 61.300 -0.138 0.000 1.048 126 I CB 1.651 39.586 38.000 -0.109 0.000 1.239 126 I HN 0.886 nan 8.210 nan 0.000 0.421 127 I N 5.311 125.727 120.570 -0.256 0.000 2.569 127 I HA 0.409 4.581 4.170 0.004 0.000 0.290 127 I C -1.232 174.765 176.117 -0.200 0.000 1.088 127 I CA -0.137 60.965 61.300 -0.331 0.000 1.047 127 I CB 2.153 39.760 38.000 -0.654 0.000 1.237 127 I HN 0.475 nan 8.210 nan 0.000 0.421 128 S N 6.323 121.966 115.700 -0.096 0.000 2.520 128 S HA 0.567 5.039 4.470 0.004 0.000 0.324 128 S C 0.067 174.711 174.600 0.074 0.000 1.069 128 S CA -0.520 57.683 58.200 0.004 0.000 1.121 128 S CB 1.254 64.464 63.200 0.016 0.000 0.971 128 S HN 0.755 nan 8.310 nan 0.000 0.463 129 A N 3.481 126.366 122.820 0.108 0.000 2.563 129 A HA 0.143 4.465 4.320 0.004 0.000 0.256 129 A C 0.890 178.594 177.584 0.200 0.000 1.056 129 A CA 0.418 52.577 52.037 0.203 0.000 0.775 129 A CB -0.575 18.554 19.000 0.216 0.000 0.973 129 A HN 0.986 nan 8.150 nan 0.000 0.516 130 E N 0.799 121.163 120.200 0.275 0.000 2.971 130 E HA -0.234 4.118 4.350 0.004 0.000 0.278 130 E C 0.513 177.161 176.600 0.080 0.000 1.009 130 E CA 1.142 57.597 56.400 0.093 0.000 0.862 130 E CB -0.661 29.066 29.700 0.044 0.000 1.436 130 E HN 0.848 nan 8.360 nan 0.000 0.434 131 E N -0.823 119.488 120.200 0.184 0.000 2.756 131 E HA 0.162 4.514 4.350 0.004 0.000 0.192 131 E C 0.596 177.307 176.600 0.184 0.000 1.022 131 E CA 0.861 57.336 56.400 0.126 0.000 1.224 131 E CB 1.023 30.775 29.700 0.087 0.000 1.252 131 E HN 0.084 nan 8.360 nan 0.000 0.494 132 T N 0.034 114.721 114.554 0.222 0.000 2.885 132 T HA 0.366 4.718 4.350 0.004 0.000 0.322 132 T C -1.891 172.800 174.700 -0.014 0.000 1.387 132 T CA -0.630 61.574 62.100 0.174 0.000 1.041 132 T CB 1.725 70.633 68.868 0.067 0.000 1.287 132 T HN -0.061 nan 8.240 nan 0.000 0.491 133 K N 4.038 124.359 120.400 -0.132 0.000 2.502 133 K HA 0.641 4.964 4.320 0.004 0.000 0.254 133 K C -1.134 175.367 176.600 -0.165 0.000 0.947 133 K CA -0.664 55.408 56.287 -0.358 0.000 0.834 133 K CB 0.737 32.792 32.500 -0.742 0.000 1.112 133 K HN 0.567 nan 8.250 nan 0.000 0.427 134 I N 4.172 124.651 120.570 -0.152 0.000 2.833 134 I HA 0.393 4.566 4.170 0.004 0.000 0.286 134 I C 0.017 176.067 176.117 -0.111 0.000 1.287 134 I CA -0.571 60.674 61.300 -0.091 0.000 1.046 134 I CB 1.370 39.322 38.000 -0.081 0.000 1.612 134 I HN 0.847 nan 8.210 nan 0.000 0.585 135 G N 3.139 111.886 108.800 -0.089 0.000 2.341 135 G HA2 0.309 4.271 3.960 0.004 0.000 0.299 135 G HA3 0.309 4.271 3.960 0.004 0.000 0.299 135 G C -0.267 174.578 174.900 -0.092 0.000 1.274 135 G CA -0.607 44.431 45.100 -0.102 0.000 0.853 135 G HN 0.334 nan 8.290 nan 0.000 0.493 136 I N -1.255 119.236 120.570 -0.132 0.000 4.025 136 I HA 0.415 4.587 4.170 0.004 0.000 0.336 136 I C 1.061 177.169 176.117 -0.015 0.000 1.390 136 I CA -0.547 60.620 61.300 -0.223 0.000 1.099 136 I CB 0.385 38.170 38.000 -0.357 0.000 1.049 136 I HN 0.460 nan 8.210 nan 0.000 0.394 137 M N 2.582 122.165 119.600 -0.028 0.000 2.245 137 M HA 0.412 4.894 4.480 0.004 0.000 0.330 137 M C -2.554 173.678 176.300 -0.113 0.000 1.098 137 M CA -1.513 53.717 55.300 -0.117 0.000 1.172 137 M CB -0.945 31.683 32.600 0.048 0.000 1.467 137 M HN -0.091 nan 8.290 nan 0.000 0.454 138 P HA 0.137 nan 4.420 nan 0.000 0.275 138 P C 0.731 178.109 177.300 0.129 0.000 1.276 138 P CA 0.165 63.250 63.100 -0.025 0.000 0.782 138 P CB 0.216 31.834 31.700 -0.135 0.000 0.851 139 G N 3.621 112.550 108.800 0.216 0.000 2.422 139 G HA2 -0.253 3.709 3.960 0.004 0.000 0.218 139 G HA3 -0.253 3.709 3.960 0.004 0.000 0.218 139 G C 1.349 176.489 174.900 0.401 0.000 1.140 139 G CA 0.372 45.645 45.100 0.290 0.000 0.775 139 G HN 0.699 nan 8.290 nan 0.000 0.545 140 H N 0.650 119.847 119.070 0.211 0.000 2.521 140 H HA -0.023 4.535 4.556 0.003 0.000 0.286 140 H C 2.160 177.536 175.328 0.079 0.000 1.034 140 H CA 1.414 57.549 56.048 0.145 0.000 1.278 140 H CB -0.822 28.987 29.762 0.080 0.000 1.386 140 H HN 0.376 nan 8.280 nan 0.000 0.567 141 V N -2.645 116.954 119.914 -0.526 0.000 3.623 141 V HA 0.153 4.275 4.120 0.004 0.000 0.271 141 V C 0.364 176.178 176.094 -0.466 0.000 1.248 141 V CA 0.008 61.983 62.300 -0.541 0.000 1.156 141 V CB -1.320 30.082 31.823 -0.702 0.000 0.870 141 V HN 0.037 nan 8.190 nan 0.000 0.453 142 F N 2.105 122.043 119.950 -0.020 0.000 2.395 142 F HA 0.547 5.076 4.527 0.004 0.000 0.347 142 F C 0.707 176.552 175.800 0.076 0.000 1.157 142 F CA -0.807 57.218 58.000 0.042 0.000 1.272 142 F CB 0.353 39.390 39.000 0.061 0.000 1.607 142 F HN -0.097 nan 8.300 nan 0.000 0.571 143 K N 1.639 122.121 120.400 0.137 0.000 2.270 143 K HA 0.235 4.557 4.320 0.004 0.000 0.276 143 K C 0.366 177.041 176.600 0.125 0.000 1.023 143 K CA -0.561 55.796 56.287 0.117 0.000 0.955 143 K CB 0.997 33.532 32.500 0.059 0.000 0.975 143 K HN 0.476 nan 8.250 nan 0.000 0.471 144 R N 0.579 121.147 120.500 0.113 0.000 2.537 144 R HA 0.237 4.579 4.340 0.004 0.000 0.280 144 R C 0.330 176.676 176.300 0.076 0.000 1.058 144 R CA 0.585 56.747 56.100 0.103 0.000 1.057 144 R CB 0.243 30.594 30.300 0.085 0.000 0.973 144 R HN 0.849 nan 8.270 nan 0.000 0.438 145 G N 2.524 111.371 108.800 0.078 0.000 2.791 145 G HA2 0.091 4.053 3.960 0.004 0.000 0.158 145 G HA3 0.091 4.053 3.960 0.004 0.000 0.158 145 G C -0.629 174.307 174.900 0.059 0.000 1.193 145 G CA -0.408 44.727 45.100 0.058 0.000 1.032 145 G HN 0.614 nan 8.290 nan 0.000 0.557 146 R N -0.622 119.907 120.500 0.047 0.000 2.535 146 R HA 0.499 4.841 4.340 0.004 0.000 0.323 146 R C -0.721 175.599 176.300 0.033 0.000 0.979 146 R CA -0.028 56.099 56.100 0.045 0.000 1.120 146 R CB 0.729 31.049 30.300 0.033 0.000 1.306 146 R HN 0.202 nan 8.270 nan 0.000 0.540 147 V N 1.373 121.301 119.914 0.024 0.000 2.398 147 V HA 0.568 4.690 4.120 0.004 0.000 0.286 147 V C 0.479 176.548 176.094 -0.041 0.000 1.026 147 V CA -0.737 61.551 62.300 -0.020 0.000 0.868 147 V CB 1.483 33.291 31.823 -0.026 0.000 0.982 147 V HN 0.340 nan 8.190 nan 0.000 0.443 148 G N 4.432 113.120 108.800 -0.187 0.000 2.425 148 G HA2 0.739 4.701 3.960 0.004 0.000 0.302 148 G HA3 0.739 4.701 3.960 0.004 0.000 0.302 148 G C -0.839 173.806 174.900 -0.425 0.000 1.159 148 G CA -0.452 44.403 45.100 -0.409 0.000 0.865 148 G HN 0.611 nan 8.290 nan 0.000 0.515 149 I N 0.686 121.110 120.570 -0.244 0.000 2.569 149 I HA 0.389 4.561 4.170 0.004 0.000 0.290 149 I C -0.783 175.350 176.117 0.027 0.000 1.088 149 I CA -0.592 60.655 61.300 -0.089 0.000 1.047 149 I CB 2.475 40.503 38.000 0.048 0.000 1.237 149 I HN 0.205 nan 8.210 nan 0.000 0.421 150 I N 4.444 125.060 120.570 0.077 0.000 2.447 150 I HA 0.443 4.615 4.170 0.004 0.000 0.287 150 I C -0.422 175.837 176.117 0.235 0.000 1.023 150 I CA -0.299 61.110 61.300 0.181 0.000 1.083 150 I CB 2.027 40.211 38.000 0.306 0.000 1.245 150 I HN 0.478 nan 8.210 nan 0.000 0.434 151 S N 4.872 120.640 115.700 0.113 0.000 2.540 151 S HA 0.480 4.952 4.470 0.004 0.000 0.275 151 S C 0.249 174.860 174.600 0.018 0.000 1.123 151 S CA -0.710 57.565 58.200 0.124 0.000 0.907 151 S CB 1.772 65.002 63.200 0.049 0.000 1.081 151 S HN 0.692 nan 8.310 nan 0.000 0.476 152 R N 1.435 121.982 120.500 0.079 0.000 2.317 152 R HA 0.205 4.548 4.340 0.004 0.000 0.208 152 R C 0.074 176.381 176.300 0.011 0.000 0.914 152 R CA 0.152 56.262 56.100 0.016 0.000 1.060 152 R CB 0.489 30.840 30.300 0.085 0.000 1.015 152 R HN 0.430 nan 8.270 nan 0.000 0.498 153 S N -0.810 114.888 115.700 -0.002 0.000 2.756 153 S HA 0.324 4.796 4.470 0.004 0.000 0.303 153 S C 0.932 175.431 174.600 -0.169 0.000 1.135 153 S CA -0.721 57.449 58.200 -0.049 0.000 1.066 153 S CB 1.594 64.786 63.200 -0.013 0.000 1.008 153 S HN 0.265 nan 8.310 nan 0.000 0.482 154 G N 3.243 111.924 108.800 -0.199 0.000 2.421 154 G HA2 -0.167 3.795 3.960 0.004 0.000 0.216 154 G HA3 -0.167 3.795 3.960 0.004 0.000 0.216 154 G C 1.258 175.704 174.900 -0.757 0.000 1.171 154 G CA 1.627 46.445 45.100 -0.470 0.000 0.775 154 G HN 0.706 nan 8.290 nan 0.000 0.543 155 T N 1.587 115.962 114.554 -0.297 0.000 2.597 155 T HA -0.164 4.188 4.350 0.004 0.000 0.267 155 T C 2.389 176.950 174.700 -0.231 0.000 1.053 155 T CA 1.442 63.441 62.100 -0.168 0.000 1.165 155 T CB -0.347 68.491 68.868 -0.050 0.000 0.863 155 T HN 0.172 nan 8.240 nan 0.000 0.427 156 L N 0.524 121.612 121.223 -0.226 0.000 2.141 156 L HA -0.074 4.268 4.340 0.004 0.000 0.209 156 L C 2.928 179.620 176.870 -0.295 0.000 1.094 156 L CA 1.008 55.693 54.840 -0.258 0.000 0.763 156 L CB -1.040 40.868 42.059 -0.251 0.000 0.908 156 L HN 0.306 nan 8.230 nan 0.000 0.437 157 T N -0.917 113.426 114.554 -0.351 0.000 2.684 157 T HA -0.207 4.145 4.350 0.004 0.000 0.267 157 T C 1.711 176.292 174.700 -0.197 0.000 1.036 157 T CA 1.616 63.550 62.100 -0.276 0.000 1.148 157 T CB -0.322 68.356 68.868 -0.317 0.000 0.863 157 T HN 0.210 nan 8.240 nan 0.000 0.436 158 Y N 1.643 121.897 120.300 -0.077 0.000 2.242 158 Y HA 0.048 4.600 4.550 0.003 0.000 0.291 158 Y C 2.422 178.190 175.900 -0.220 0.000 1.137 158 Y CA -0.122 57.865 58.100 -0.188 0.000 1.181 158 Y CB -0.883 37.518 38.460 -0.098 0.000 0.989 158 Y HN 0.377 nan 8.280 nan 0.000 0.527 159 E N 0.055 120.217 120.200 -0.064 0.000 2.072 159 E HA -0.161 4.191 4.350 0.004 0.000 0.191 159 E C 2.440 178.954 176.600 -0.143 0.000 0.985 159 E CA 1.008 57.348 56.400 -0.099 0.000 0.801 159 E CB -0.237 29.390 29.700 -0.121 0.000 0.750 159 E HN 0.422 nan 8.360 nan 0.000 0.452 160 A N 1.555 124.267 122.820 -0.181 0.000 1.873 160 A HA -0.095 4.227 4.320 0.004 0.000 0.215 160 A C 2.401 179.895 177.584 -0.149 0.000 1.186 160 A CA 1.677 53.611 52.037 -0.171 0.000 0.616 160 A CB -0.647 18.243 19.000 -0.184 0.000 0.823 160 A HN 0.288 nan 8.150 nan 0.000 0.442 161 A N -0.120 122.584 122.820 -0.194 0.000 1.902 161 A HA 0.152 4.474 4.320 0.004 0.000 0.217 161 A C 2.511 179.931 177.584 -0.274 0.000 1.181 161 A CA 2.162 54.028 52.037 -0.284 0.000 0.623 161 A CB -1.042 17.533 19.000 -0.708 0.000 0.818 161 A HN 1.067 nan 8.150 nan 0.000 0.443 162 A N -0.214 122.445 122.820 -0.268 0.000 1.902 162 A HA 0.167 4.489 4.320 0.004 0.000 0.217 162 A C 2.493 180.007 177.584 -0.116 0.000 1.181 162 A CA 2.086 54.005 52.037 -0.197 0.000 0.623 162 A CB -0.961 17.941 19.000 -0.163 0.000 0.818 162 A HN 1.038 nan 8.150 nan 0.000 0.443 163 A N -0.324 122.435 122.820 -0.102 0.000 1.898 163 A HA 0.002 4.324 4.320 0.004 0.000 0.216 163 A C 2.153 179.703 177.584 -0.057 0.000 1.181 163 A CA 1.422 53.418 52.037 -0.068 0.000 0.620 163 A CB -0.575 18.384 19.000 -0.067 0.000 0.819 163 A HN 0.460 nan 8.150 nan 0.000 0.442 164 L N -0.439 120.744 121.223 -0.067 0.000 2.083 164 L HA -0.150 4.192 4.340 0.004 0.000 0.209 164 L C 2.829 179.679 176.870 -0.033 0.000 1.083 164 L CA 1.369 56.183 54.840 -0.044 0.000 0.752 164 L CB -0.355 41.679 42.059 -0.041 0.000 0.899 164 L HN 0.320 nan 8.230 nan 0.000 0.433 165 S N -0.794 114.877 115.700 -0.048 0.000 2.355 165 S HA -0.256 4.216 4.470 0.004 0.000 0.222 165 S C 1.913 176.502 174.600 -0.018 0.000 1.031 165 S CA 1.210 59.393 58.200 -0.029 0.000 0.993 165 S CB -0.209 62.961 63.200 -0.050 0.000 0.859 165 S HN 0.431 nan 8.310 nan 0.000 0.453 166 Q N 0.662 120.446 119.800 -0.026 0.000 2.226 166 Q HA -0.019 4.323 4.340 0.004 0.000 0.204 166 Q C 1.839 177.833 176.000 -0.009 0.000 0.975 166 Q CA 1.180 56.974 55.803 -0.014 0.000 0.866 166 Q CB -0.213 28.515 28.738 -0.017 0.000 0.915 166 Q HN 0.555 nan 8.270 nan 0.000 0.440 167 A N -0.640 122.173 122.820 -0.012 0.000 2.208 167 A HA 0.260 4.582 4.320 0.004 0.000 0.209 167 A C 1.505 179.088 177.584 -0.002 0.000 1.161 167 A CA 0.859 52.892 52.037 -0.007 0.000 0.782 167 A CB -0.295 18.699 19.000 -0.010 0.000 0.816 167 A HN 0.605 nan 8.150 nan 0.000 0.477 168 G N -1.286 107.514 108.800 -0.000 0.000 2.176 168 G HA2 -0.275 3.687 3.960 0.004 0.000 0.253 168 G HA3 -0.275 3.687 3.960 0.004 0.000 0.253 168 G C 0.833 175.738 174.900 0.008 0.000 0.979 168 G CA 0.555 45.658 45.100 0.006 0.000 0.641 168 G HN 0.409 nan 8.290 nan 0.000 0.530 169 L N 0.381 121.607 121.223 0.005 0.000 2.127 169 L HA 0.409 4.751 4.340 0.004 0.000 0.203 169 L C 2.084 178.964 176.870 0.017 0.000 1.080 169 L CA 1.096 55.941 54.840 0.007 0.000 0.768 169 L CB -0.692 41.367 42.059 -0.001 0.000 0.924 169 L HN 1.137 nan 8.230 nan 0.000 0.444 170 G N 0.376 109.187 108.800 0.017 0.000 2.804 170 G HA2 -0.237 3.725 3.960 0.004 0.000 0.230 170 G HA3 -0.237 3.725 3.960 0.004 0.000 0.230 170 G C -0.111 174.821 174.900 0.053 0.000 1.386 170 G CA -0.151 44.972 45.100 0.037 0.000 0.875 170 G HN 0.412 nan 8.290 nan 0.000 0.557 171 T N -3.844 110.768 114.554 0.096 0.000 2.901 171 T HA 0.853 5.205 4.350 0.004 0.000 0.293 171 T C 0.963 175.748 174.700 0.141 0.000 1.084 171 T CA 0.775 62.950 62.100 0.125 0.000 1.008 171 T CB 1.830 70.823 68.868 0.209 0.000 1.170 171 T HN 1.948 nan 8.240 nan 0.000 0.509 172 T N -0.629 114.014 114.554 0.148 0.000 3.364 172 T HA 0.372 4.724 4.350 0.004 0.000 0.190 172 T C 0.467 175.276 174.700 0.181 0.000 0.798 172 T CA 0.086 62.285 62.100 0.164 0.000 1.773 172 T CB -0.589 68.396 68.868 0.194 0.000 2.078 172 T HN 0.690 nan 8.240 nan 0.000 0.437 173 T N 2.334 117.049 114.554 0.269 0.000 2.824 173 T HA 0.624 4.976 4.350 0.004 0.000 0.280 173 T C -0.921 173.952 174.700 0.288 0.000 0.995 173 T CA -0.424 61.807 62.100 0.219 0.000 1.009 173 T CB 1.469 70.425 68.868 0.146 0.000 0.955 173 T HN 0.465 nan 8.240 nan 0.000 0.452 174 T N 2.717 117.344 114.554 0.121 0.000 2.792 174 T HA 0.541 4.893 4.350 0.004 0.000 0.280 174 T C -0.544 174.187 174.700 0.051 0.000 0.990 174 T CA -0.517 61.655 62.100 0.121 0.000 0.960 174 T CB 1.038 69.976 68.868 0.117 0.000 0.939 174 T HN 0.342 nan 8.240 nan 0.000 0.439 175 V N 2.712 122.688 119.914 0.102 0.000 2.378 175 V HA 0.635 4.757 4.120 0.004 0.000 0.288 175 V C 0.713 176.812 176.094 0.009 0.000 1.016 175 V CA -0.971 61.347 62.300 0.031 0.000 0.840 175 V CB 1.680 33.525 31.823 0.035 0.000 0.994 175 V HN 1.022 nan 8.190 nan 0.000 0.431 176 G N 4.165 112.955 108.800 -0.017 0.000 2.546 176 G HA2 0.439 4.401 3.960 0.004 0.000 0.320 176 G HA3 0.439 4.401 3.960 0.004 0.000 0.320 176 G C 0.787 175.646 174.900 -0.067 0.000 0.984 176 G CA -0.375 44.708 45.100 -0.029 0.000 1.183 176 G HN 0.950 nan 8.290 nan 0.000 0.443 177 I N 1.043 121.549 120.570 -0.108 0.000 3.111 177 I HA 0.383 4.555 4.170 0.004 0.000 0.272 177 I C 0.977 177.019 176.117 -0.126 0.000 1.268 177 I CA 0.342 61.554 61.300 -0.147 0.000 1.467 177 I CB -0.358 37.491 38.000 -0.252 0.000 1.087 177 I HN 0.599 nan 8.210 nan 0.000 0.467 178 G N 0.681 109.424 108.800 -0.096 0.000 2.712 178 G HA2 -0.037 3.926 3.960 0.004 0.000 0.686 178 G HA3 -0.037 3.926 3.960 0.004 0.000 0.686 178 G C 0.207 175.070 174.900 -0.061 0.000 1.181 178 G CA -0.509 44.550 45.100 -0.069 0.000 0.762 178 G HN 0.458 nan 8.290 nan 0.000 0.641 179 G N 0.306 109.088 108.800 -0.031 0.000 3.126 179 G HA2 0.387 4.349 3.960 0.004 0.000 0.224 179 G HA3 0.387 4.349 3.960 0.004 0.000 0.224 179 G C 0.271 175.167 174.900 -0.007 0.000 1.142 179 G CA 0.727 45.821 45.100 -0.010 0.000 0.759 179 G HN 0.730 nan 8.290 nan 0.000 0.550 180 D N 0.818 121.208 120.400 -0.016 0.000 2.361 180 D HA 0.193 4.835 4.640 0.004 0.000 0.239 180 D C -1.104 175.188 176.300 -0.013 0.000 1.200 180 D CA -1.532 52.461 54.000 -0.012 0.000 0.915 180 D CB 1.157 41.948 40.800 -0.015 0.000 1.170 180 D HN -0.100 nan 8.370 nan 0.000 0.444 181 P HA -0.099 nan 4.420 nan 0.000 0.216 181 P C -0.091 177.202 177.300 -0.012 0.000 1.153 181 P CA 0.872 63.969 63.100 -0.005 0.000 0.858 181 P CB 0.331 32.029 31.700 -0.002 0.000 0.789 182 V N 1.781 121.685 119.914 -0.018 0.000 2.328 182 V HA 0.308 4.430 4.120 0.004 0.000 0.278 182 V C 0.261 176.332 176.094 -0.037 0.000 1.021 182 V CA -0.552 61.733 62.300 -0.024 0.000 0.838 182 V CB 0.653 32.464 31.823 -0.020 0.000 0.999 182 V HN -0.028 nan 8.190 nan 0.000 0.447 183 I N 1.023 121.564 120.570 -0.048 0.000 2.828 183 I HA 0.811 4.983 4.170 0.004 0.000 0.302 183 I C 1.035 177.111 176.117 -0.069 0.000 1.101 183 I CA -0.793 60.467 61.300 -0.066 0.000 1.031 183 I CB 2.305 40.251 38.000 -0.090 0.000 1.231 183 I HN 0.452 nan 8.210 nan 0.000 0.427 184 G N 2.156 110.911 108.800 -0.076 0.000 2.551 184 G HA2 0.164 4.126 3.960 0.004 0.000 0.216 184 G HA3 0.164 4.126 3.960 0.004 0.000 0.216 184 G C 0.400 175.250 174.900 -0.083 0.000 1.137 184 G CA 0.503 45.559 45.100 -0.074 0.000 0.798 184 G HN 0.603 nan 8.290 nan 0.000 0.536 185 T N -0.488 114.004 114.554 -0.103 0.000 2.921 185 T HA 0.575 4.927 4.350 0.004 0.000 0.297 185 T C -0.773 173.833 174.700 -0.157 0.000 1.013 185 T CA -0.339 61.692 62.100 -0.116 0.000 0.990 185 T CB 2.487 71.287 68.868 -0.114 0.000 1.023 185 T HN 0.045 nan 8.240 nan 0.000 0.447 186 T N 0.432 114.891 114.554 -0.159 0.000 2.693 186 T HA 0.571 4.923 4.350 0.004 0.000 0.278 186 T C 0.644 175.231 174.700 -0.189 0.000 0.994 186 T CA -0.746 61.200 62.100 -0.256 0.000 1.033 186 T CB 0.423 69.180 68.868 -0.185 0.000 1.342 186 T HN 0.311 nan 8.240 nan 0.000 0.538 187 F N 1.082 121.031 119.950 -0.001 0.000 2.043 187 F HA -0.031 4.499 4.527 0.005 0.000 0.297 187 F C 2.601 178.352 175.800 -0.081 0.000 1.118 187 F CA 1.917 59.917 58.000 0.001 0.000 1.202 187 F CB -0.451 38.579 39.000 0.050 0.000 0.965 187 F HN 0.475 nan 8.300 nan 0.000 0.482 188 K N 0.175 120.629 120.400 0.091 0.000 2.211 188 K HA -0.185 4.137 4.320 0.004 0.000 0.204 188 K C 1.496 177.911 176.600 -0.308 0.000 1.047 188 K CA 1.678 57.860 56.287 -0.174 0.000 0.935 188 K CB -0.195 32.253 32.500 -0.087 0.000 0.728 188 K HN 0.250 nan 8.250 nan 0.000 0.452 189 D N 0.335 120.633 120.400 -0.169 0.000 2.194 189 D HA -0.093 4.549 4.640 0.004 0.000 0.204 189 D C 1.789 177.980 176.300 -0.182 0.000 0.964 189 D CA 0.943 54.840 54.000 -0.173 0.000 0.846 189 D CB 0.187 40.914 40.800 -0.121 0.000 0.962 189 D HN 0.286 nan 8.370 nan 0.000 0.490 190 L N 0.077 121.223 121.223 -0.127 0.000 2.354 190 L HA 0.093 4.435 4.340 0.004 0.000 0.212 190 L C 2.451 179.312 176.870 -0.016 0.000 1.091 190 L CA 0.061 54.850 54.840 -0.085 0.000 0.828 190 L CB -0.069 42.009 42.059 0.032 0.000 0.973 190 L HN -0.081 nan 8.230 nan 0.000 0.461 191 L N 0.891 122.082 121.223 -0.053 0.000 2.043 191 L HA -0.175 4.168 4.340 0.004 0.000 0.212 191 L C -0.135 176.670 176.870 -0.107 0.000 1.075 191 L CA 1.721 56.538 54.840 -0.038 0.000 0.752 191 L CB -1.622 40.300 42.059 -0.228 0.000 0.891 191 L HN 0.249 nan 8.230 nan 0.000 0.432 192 P HA -0.178 nan 4.420 nan 0.000 0.218 192 P C 1.846 179.159 177.300 0.021 0.000 1.149 192 P CA 1.492 64.548 63.100 -0.073 0.000 0.817 192 P CB 0.066 31.686 31.700 -0.134 0.000 0.785 193 L N -2.139 119.035 121.223 -0.083 0.000 2.056 193 L HA -0.122 4.220 4.340 0.004 0.000 0.207 193 L C 2.740 179.554 176.870 -0.094 0.000 1.078 193 L CA 1.392 56.151 54.840 -0.135 0.000 0.749 193 L CB -1.060 40.831 42.059 -0.279 0.000 0.901 193 L HN -0.153 nan 8.230 nan 0.000 0.433 194 F N 0.434 120.388 119.950 0.007 0.000 2.186 194 F HA -0.186 4.344 4.527 0.004 0.000 0.299 194 F C 2.429 178.266 175.800 0.062 0.000 1.090 194 F CA 1.354 59.372 58.000 0.031 0.000 1.307 194 F CB -0.729 38.291 39.000 0.033 0.000 1.019 194 F HN 0.137 nan 8.300 nan 0.000 0.489 195 N N 0.193 119.065 118.700 0.287 0.000 2.205 195 N HA -0.166 4.577 4.740 0.004 0.000 0.186 195 N C 1.381 176.994 175.510 0.171 0.000 1.015 195 N CA 1.206 54.405 53.050 0.248 0.000 0.862 195 N CB -0.110 38.587 38.487 0.351 0.000 0.986 195 N HN 0.115 nan 8.380 nan 0.000 0.429 196 E N -0.363 119.917 120.200 0.133 0.000 2.474 196 E HA 0.010 4.362 4.350 0.004 0.000 0.195 196 E C -0.537 176.103 176.600 0.066 0.000 1.039 196 E CA 0.050 56.502 56.400 0.086 0.000 0.881 196 E CB -0.111 29.626 29.700 0.062 0.000 0.970 196 E HN 0.361 nan 8.360 nan 0.000 0.486 197 D N 1.962 122.412 120.400 0.084 0.000 2.380 197 D HA 0.061 4.703 4.640 0.004 0.000 0.230 197 D C -1.401 174.952 176.300 0.088 0.000 1.154 197 D CA -2.275 51.768 54.000 0.073 0.000 0.859 197 D CB 1.349 42.198 40.800 0.082 0.000 1.045 197 D HN -0.166 nan 8.370 nan 0.000 0.495 198 P HA -0.184 nan 4.420 nan 0.000 0.219 198 P C 1.037 178.374 177.300 0.062 0.000 1.146 198 P CA 0.857 63.992 63.100 0.058 0.000 0.808 198 P CB 0.381 32.107 31.700 0.043 0.000 0.779 199 E N -0.003 120.238 120.200 0.068 0.000 2.208 199 E HA -0.050 4.303 4.350 0.004 0.000 0.193 199 E C -0.003 176.649 176.600 0.086 0.000 0.988 199 E CA 0.592 57.034 56.400 0.070 0.000 0.828 199 E CB -0.144 29.598 29.700 0.070 0.000 0.763 199 E HN 0.104 nan 8.360 nan 0.000 0.478 200 T N 1.273 115.897 114.554 0.117 0.000 2.729 200 T HA 0.126 4.478 4.350 0.004 0.000 0.296 200 T C 0.179 174.929 174.700 0.083 0.000 0.928 200 T CA -0.244 61.932 62.100 0.127 0.000 1.045 200 T CB 1.286 70.300 68.868 0.244 0.000 0.902 200 T HN 0.148 nan 8.240 nan 0.000 0.500 201 E N 1.451 121.680 120.200 0.049 0.000 2.460 201 E HA 0.379 4.732 4.350 0.004 0.000 0.200 201 E C 0.508 177.115 176.600 0.013 0.000 1.011 201 E CA -0.190 56.230 56.400 0.033 0.000 0.912 201 E CB 0.622 30.337 29.700 0.025 0.000 0.953 201 E HN 0.652 nan 8.360 nan 0.000 0.494 202 A N 0.610 123.423 122.820 -0.011 0.000 2.604 202 A HA 0.554 4.876 4.320 0.004 0.000 0.295 202 A C -1.321 176.197 177.584 -0.111 0.000 1.067 202 A CA -0.575 51.436 52.037 -0.043 0.000 0.683 202 A CB 1.730 20.706 19.000 -0.039 0.000 1.281 202 A HN -0.031 nan 8.150 nan 0.000 0.407 203 V N 0.969 120.797 119.914 -0.142 0.000 2.588 203 V HA 0.575 4.698 4.120 0.004 0.000 0.304 203 V C -0.548 175.434 176.094 -0.187 0.000 1.042 203 V CA -0.626 61.521 62.300 -0.255 0.000 0.877 203 V CB 1.765 33.413 31.823 -0.293 0.000 0.996 203 V HN 0.756 nan 8.190 nan 0.000 0.425 204 V N 5.983 125.787 119.914 -0.183 0.000 2.398 204 V HA 0.486 4.609 4.120 0.004 0.000 0.286 204 V C -0.263 175.784 176.094 -0.079 0.000 1.026 204 V CA -0.456 61.775 62.300 -0.115 0.000 0.868 204 V CB 1.616 33.393 31.823 -0.077 0.000 0.982 204 V HN 0.621 nan 8.190 nan 0.000 0.443 205 L N 6.411 127.580 121.223 -0.090 0.000 2.287 205 L HA 0.605 4.947 4.340 0.004 0.000 0.287 205 L C -0.612 176.302 176.870 0.074 0.000 1.022 205 L CA -0.320 54.498 54.840 -0.036 0.000 0.814 205 L CB 1.543 43.425 42.059 -0.295 0.000 1.217 205 L HN 0.478 nan 8.230 nan 0.000 0.420 206 I N 2.855 123.565 120.570 0.232 0.000 2.354 206 I HA 0.499 4.671 4.170 0.004 0.000 0.286 206 I C 0.575 176.918 176.117 0.377 0.000 1.007 206 I CA -0.166 61.298 61.300 0.274 0.000 1.167 206 I CB 1.681 39.772 38.000 0.152 0.000 1.320 206 I HN 0.660 nan 8.210 nan 0.000 0.458 207 G N 5.036 114.037 108.800 0.334 0.000 3.016 207 G HA2 0.846 4.808 3.960 0.004 0.000 0.270 207 G HA3 0.846 4.808 3.960 0.004 0.000 0.270 207 G C -1.063 173.962 174.900 0.207 0.000 1.352 207 G CA -0.283 45.008 45.100 0.318 0.000 1.060 207 G HN 0.657 nan 8.290 nan 0.000 0.538 208 E N -2.031 118.254 120.200 0.141 0.000 2.415 208 E HA 0.365 4.717 4.350 0.004 0.000 0.271 208 E C -0.958 175.665 176.600 0.039 0.000 1.094 208 E CA -0.939 55.510 56.400 0.082 0.000 0.881 208 E CB 1.249 31.003 29.700 0.089 0.000 1.581 208 E HN 0.513 nan 8.360 nan 0.000 0.460 209 I N 0.670 121.252 120.570 0.020 0.000 2.892 209 I HA 0.379 4.551 4.170 0.004 0.000 0.287 209 I C 0.386 176.511 176.117 0.014 0.000 1.205 209 I CA 1.856 63.157 61.300 0.003 0.000 1.409 209 I CB 0.087 38.087 38.000 -0.001 0.000 1.367 209 I HN 0.861 nan 8.210 nan 0.000 0.597 210 G N 3.634 112.436 108.800 0.004 0.000 2.719 210 G HA2 0.370 4.333 3.960 0.004 0.000 0.686 210 G HA3 0.370 4.333 3.960 0.004 0.000 0.686 210 G C -0.061 174.851 174.900 0.021 0.000 1.201 210 G CA -0.493 44.613 45.100 0.011 0.000 0.768 210 G HN 1.957 nan 8.290 nan 0.000 0.629 211 G N -0.162 108.648 108.800 0.018 0.000 2.796 211 G HA2 0.347 4.309 3.960 0.004 0.000 0.226 211 G HA3 0.347 4.309 3.960 0.004 0.000 0.226 211 G C 0.898 175.814 174.900 0.027 0.000 1.381 211 G CA 0.942 46.059 45.100 0.028 0.000 0.867 211 G HN 2.569 nan 8.290 nan 0.000 0.552 212 S N -1.550 114.176 115.700 0.042 0.000 2.900 212 S HA 0.313 4.785 4.470 0.004 0.000 0.253 212 S C 0.860 175.508 174.600 0.079 0.000 1.029 212 S CA 0.920 59.144 58.200 0.039 0.000 1.096 212 S CB 0.828 64.047 63.200 0.031 0.000 1.067 212 S HN 0.519 nan 8.310 nan 0.000 0.610 213 D N 2.731 123.213 120.400 0.137 0.000 2.144 213 D HA -0.052 4.590 4.640 0.004 0.000 0.199 213 D C 1.652 178.122 176.300 0.283 0.000 0.984 213 D CA 1.348 55.498 54.000 0.250 0.000 0.834 213 D CB -0.122 40.877 40.800 0.331 0.000 0.955 213 D HN 0.490 nan 8.370 nan 0.000 0.465 214 E N 0.639 120.930 120.200 0.152 0.000 2.077 214 E HA -0.143 4.210 4.350 0.004 0.000 0.193 214 E C 2.008 178.582 176.600 -0.042 0.000 0.989 214 E CA 0.940 57.288 56.400 -0.087 0.000 0.800 214 E CB -0.082 29.448 29.700 -0.283 0.000 0.746 214 E HN 0.278 nan 8.360 nan 0.000 0.452 215 E N 0.701 120.868 120.200 -0.055 0.000 2.077 215 E HA -0.177 4.175 4.350 0.004 0.000 0.193 215 E C 1.901 178.543 176.600 0.069 0.000 0.989 215 E CA 1.284 57.669 56.400 -0.025 0.000 0.800 215 E CB -0.062 29.619 29.700 -0.033 0.000 0.746 215 E HN 0.312 nan 8.360 nan 0.000 0.452 216 E N 0.145 120.404 120.200 0.099 0.000 2.106 216 E HA -0.146 4.206 4.350 0.004 0.000 0.192 216 E C 2.041 178.763 176.600 0.203 0.000 0.984 216 E CA 0.865 57.350 56.400 0.141 0.000 0.806 216 E CB -0.130 29.650 29.700 0.134 0.000 0.750 216 E HN 0.279 nan 8.360 nan 0.000 0.458 217 A N 1.463 124.406 122.820 0.205 0.000 1.933 217 A HA -0.101 4.221 4.320 0.004 0.000 0.218 217 A C 2.387 180.128 177.584 0.263 0.000 1.175 217 A CA 1.565 53.742 52.037 0.234 0.000 0.628 217 A CB -0.596 18.497 19.000 0.154 0.000 0.814 217 A HN 0.292 nan 8.150 nan 0.000 0.444 218 A N 0.000 122.969 122.820 0.248 0.000 1.908 218 A HA 0.116 4.438 4.320 0.004 0.000 0.218 218 A C 2.513 180.204 177.584 0.178 0.000 1.181 218 A CA 2.206 54.389 52.037 0.244 0.000 0.627 218 A CB -1.052 18.135 19.000 0.312 0.000 0.818 218 A HN 1.076 nan 8.150 nan 0.000 0.445 219 A N -1.816 121.105 122.820 0.168 0.000 1.902 219 A HA -0.175 4.147 4.320 0.004 0.000 0.217 219 A C 2.004 179.669 177.584 0.135 0.000 1.181 219 A CA 1.536 53.645 52.037 0.120 0.000 0.623 219 A CB -0.875 18.194 19.000 0.115 0.000 0.818 219 A HN 0.826 nan 8.150 nan 0.000 0.443 220 W N 0.374 121.724 121.300 0.083 0.000 2.379 220 W HA -0.154 4.509 4.660 0.005 0.000 0.307 220 W C 2.111 178.692 176.519 0.103 0.000 1.200 220 W CA 2.159 59.591 57.345 0.146 0.000 1.297 220 W CB -0.238 29.330 29.460 0.179 0.000 1.140 220 W HN 0.111 nan 8.180 nan 0.000 0.507 221 V N 1.180 121.328 119.914 0.391 0.000 2.287 221 V HA -0.371 3.751 4.120 0.004 0.000 0.248 221 V C 2.415 178.500 176.094 -0.015 0.000 1.053 221 V CA 2.419 64.857 62.300 0.230 0.000 1.027 221 V CB -1.072 30.857 31.823 0.176 0.000 0.646 221 V HN 0.208 nan 8.190 nan 0.000 0.447 222 K N -0.248 120.131 120.400 -0.034 0.000 2.103 222 K HA -0.234 4.088 4.320 0.004 0.000 0.207 222 K C 1.599 178.070 176.600 -0.215 0.000 1.048 222 K CA 2.004 58.235 56.287 -0.094 0.000 0.930 222 K CB -0.143 32.322 32.500 -0.058 0.000 0.716 222 K HN 0.513 nan 8.250 nan 0.000 0.444 223 D N -1.223 118.940 120.400 -0.395 0.000 2.346 223 D HA -0.016 4.626 4.640 0.004 0.000 0.206 223 D C 1.154 176.880 176.300 -0.956 0.000 1.001 223 D CA 0.694 54.288 54.000 -0.676 0.000 0.871 223 D CB 0.379 40.662 40.800 -0.861 0.000 0.943 223 D HN 0.397 nan 8.370 nan 0.000 0.518 224 H N -1.153 117.582 119.070 -0.557 0.000 3.643 224 H HA 0.190 4.748 4.556 0.004 0.000 0.256 224 H C 0.434 175.520 175.328 -0.404 0.000 1.107 224 H CA -0.335 55.312 56.048 -0.670 0.000 1.175 224 H CB 0.591 29.493 29.762 -1.434 0.000 1.519 224 H HN 0.050 nan 8.280 nan 0.000 0.565 225 M N 1.925 121.442 119.600 -0.139 0.000 2.239 225 M HA 0.052 4.534 4.480 0.004 0.000 0.348 225 M C 0.746 177.067 176.300 0.034 0.000 1.239 225 M CA 0.772 56.115 55.300 0.072 0.000 1.114 225 M CB 0.468 33.147 32.600 0.132 0.000 1.641 225 M HN -0.061 nan 8.290 nan 0.000 0.453 226 K N 3.504 123.947 120.400 0.072 0.000 2.438 226 K HA 0.190 4.512 4.320 0.004 0.000 0.205 226 K C -0.707 175.921 176.600 0.047 0.000 1.033 226 K CA -0.038 56.276 56.287 0.046 0.000 1.089 226 K CB 0.279 32.810 32.500 0.053 0.000 0.857 226 K HN 0.622 nan 8.250 nan 0.000 0.522 227 K N -0.111 120.321 120.400 0.054 0.000 2.533 227 K HA 0.453 4.775 4.320 0.004 0.000 0.272 227 K C -3.286 173.327 176.600 0.022 0.000 0.985 227 K CA -2.190 54.120 56.287 0.039 0.000 0.876 227 K CB 1.074 33.606 32.500 0.053 0.000 1.452 227 K HN -0.334 nan 8.250 nan 0.000 0.439 228 P HA 0.081 nan 4.420 nan 0.000 0.266 228 P C -1.092 176.186 177.300 -0.036 0.000 1.195 228 P CA -0.410 62.679 63.100 -0.018 0.000 0.768 228 P CB 0.671 32.358 31.700 -0.021 0.000 0.838 229 V N 3.931 123.809 119.914 -0.060 0.000 2.709 229 V HA 0.404 4.526 4.120 0.004 0.000 0.308 229 V C -0.180 175.827 176.094 -0.143 0.000 1.062 229 V CA -0.599 61.638 62.300 -0.105 0.000 0.901 229 V CB 2.474 34.232 31.823 -0.108 0.000 1.003 229 V HN 0.193 nan 8.190 nan 0.000 0.425 230 V N 2.939 122.757 119.914 -0.160 0.000 2.656 230 V HA 0.869 4.991 4.120 0.004 0.000 0.307 230 V C 0.499 176.466 176.094 -0.210 0.000 1.051 230 V CA -0.237 61.973 62.300 -0.150 0.000 0.893 230 V CB 1.996 33.775 31.823 -0.074 0.000 0.999 230 V HN 0.989 nan 8.190 nan 0.000 0.426 231 G N 2.195 110.839 108.800 -0.260 0.000 2.489 231 G HA2 0.782 4.744 3.960 0.004 0.000 0.327 231 G HA3 0.782 4.744 3.960 0.004 0.000 0.327 231 G C -1.827 173.131 174.900 0.097 0.000 1.189 231 G CA -0.512 44.424 45.100 -0.274 0.000 0.962 231 G HN 0.520 nan 8.290 nan 0.000 0.486 232 F N 0.784 120.773 119.950 0.066 0.000 2.604 232 F HA 0.567 5.096 4.527 0.003 0.000 0.316 232 F C -1.478 174.404 175.800 0.138 0.000 1.136 232 F CA -1.226 56.826 58.000 0.087 0.000 0.989 232 F CB 1.760 40.780 39.000 0.033 0.000 1.258 232 F HN 0.235 nan 8.300 nan 0.000 0.451 233 I N 4.838 125.287 120.570 -0.201 0.000 2.389 233 I HA 0.404 4.576 4.170 0.004 0.000 0.288 233 I C 0.622 176.677 176.117 -0.103 0.000 0.999 233 I CA -0.447 60.827 61.300 -0.043 0.000 1.129 233 I CB 0.980 38.913 38.000 -0.110 0.000 1.288 233 I HN 0.722 nan 8.210 nan 0.000 0.444 234 G N 3.146 112.047 108.800 0.169 0.000 2.572 234 G HA2 0.450 4.412 3.960 0.004 0.000 0.261 234 G HA3 0.450 4.412 3.960 0.004 0.000 0.261 234 G C 0.753 175.696 174.900 0.070 0.000 1.197 234 G CA 0.142 45.367 45.100 0.207 0.000 0.870 234 G HN 1.111 nan 8.290 nan 0.000 0.548 235 G N -0.577 108.266 108.800 0.072 0.000 2.198 235 G HA2 -0.248 3.714 3.960 0.004 0.000 0.257 235 G HA3 -0.248 3.714 3.960 0.004 0.000 0.257 235 G C 0.553 175.451 174.900 -0.004 0.000 1.042 235 G CA 0.618 45.736 45.100 0.031 0.000 0.791 235 G HN 0.802 nan 8.290 nan 0.000 0.502 256 G N 3.657 112.437 108.800 -0.033 0.000 2.213 256 G HA2 -0.110 3.852 3.960 0.004 0.000 0.226 256 G HA3 -0.110 3.852 3.960 0.004 0.000 0.226 256 G C 0.376 175.256 174.900 -0.033 0.000 0.992 256 G CA 0.632 45.718 45.100 -0.025 0.000 0.632 256 G HN 2.130 nan 8.290 nan 0.000 0.511 257 T N -1.432 113.095 114.554 -0.046 0.000 2.934 257 T HA 0.669 5.021 4.350 0.004 0.000 0.283 257 T C -1.089 173.567 174.700 -0.074 0.000 1.005 257 T CA -1.050 61.020 62.100 -0.049 0.000 1.041 257 T CB 2.648 71.490 68.868 -0.043 0.000 1.042 257 T HN -0.093 nan 8.240 nan 0.000 0.505 258 P HA -0.108 nan 4.420 nan 0.000 0.216 258 P C 1.610 178.842 177.300 -0.113 0.000 1.150 258 P CA 0.644 63.687 63.100 -0.095 0.000 0.837 258 P CB 0.114 31.770 31.700 -0.073 0.000 0.786 259 E N -0.221 119.928 120.200 -0.086 0.000 2.077 259 E HA -0.188 4.164 4.350 0.004 0.000 0.193 259 E C 2.082 178.624 176.600 -0.096 0.000 0.989 259 E CA 1.555 57.907 56.400 -0.080 0.000 0.800 259 E CB -0.697 28.969 29.700 -0.057 0.000 0.746 259 E HN 0.071 nan 8.360 nan 0.000 0.452 260 S N -0.007 115.634 115.700 -0.097 0.000 2.368 260 S HA -0.126 4.346 4.470 0.004 0.000 0.225 260 S C 1.875 176.373 174.600 -0.170 0.000 1.030 260 S CA 1.496 59.633 58.200 -0.105 0.000 0.999 260 S CB -0.028 63.122 63.200 -0.083 0.000 0.844 260 S HN 0.241 nan 8.310 nan 0.000 0.459 261 K N 0.458 120.715 120.400 -0.239 0.000 2.103 261 K HA 0.114 4.436 4.320 0.004 0.000 0.204 261 K C 2.096 178.362 176.600 -0.558 0.000 1.052 261 K CA 1.089 57.102 56.287 -0.456 0.000 0.945 261 K CB -0.273 31.946 32.500 -0.469 0.000 0.722 261 K HN 0.348 nan 8.250 nan 0.000 0.443 262 L N 0.650 121.687 121.223 -0.310 0.000 2.056 262 L HA -0.136 4.207 4.340 0.004 0.000 0.207 262 L C 2.726 179.542 176.870 -0.090 0.000 1.078 262 L CA 1.128 55.867 54.840 -0.170 0.000 0.749 262 L CB -0.329 41.668 42.059 -0.103 0.000 0.901 262 L HN 0.169 nan 8.230 nan 0.000 0.433 263 R N 0.367 120.808 120.500 -0.098 0.000 2.081 263 R HA -0.158 4.184 4.340 0.004 0.000 0.235 263 R C 2.338 178.618 176.300 -0.033 0.000 1.131 263 R CA 1.384 57.453 56.100 -0.051 0.000 0.960 263 R CB -0.217 30.052 30.300 -0.052 0.000 0.856 263 R HN 0.316 nan 8.270 nan 0.000 0.436 264 A N 0.578 123.348 122.820 -0.084 0.000 1.877 264 A HA -0.141 4.182 4.320 0.004 0.000 0.216 264 A C 1.912 179.560 177.584 0.108 0.000 1.186 264 A CA 1.173 53.190 52.037 -0.034 0.000 0.620 264 A CB -0.683 18.250 19.000 -0.112 0.000 0.822 264 A HN 0.349 nan 8.150 nan 0.000 0.443 265 F N 0.213 120.136 119.950 -0.044 0.000 2.102 265 F HA -0.103 4.426 4.527 0.003 0.000 0.298 265 F C 2.904 178.682 175.800 -0.037 0.000 1.105 265 F CA 0.374 58.346 58.000 -0.047 0.000 1.239 265 F CB -1.342 37.620 39.000 -0.063 0.000 0.991 265 F HN 0.289 nan 8.300 nan 0.000 0.474 266 A N -0.050 122.870 122.820 0.167 0.000 1.883 266 A HA -0.229 4.093 4.320 0.004 0.000 0.217 266 A C 2.146 179.759 177.584 0.049 0.000 1.186 266 A CA 1.911 53.994 52.037 0.077 0.000 0.624 266 A CB -0.933 18.091 19.000 0.041 0.000 0.822 266 A HN 0.444 nan 8.150 nan 0.000 0.444 267 E N -0.649 119.577 120.200 0.044 0.000 2.268 267 E HA -0.016 4.336 4.350 0.004 0.000 0.195 267 E C 1.877 178.493 176.600 0.027 0.000 0.995 267 E CA 0.652 57.068 56.400 0.025 0.000 0.836 267 E CB -0.175 29.535 29.700 0.016 0.000 0.763 267 E HN 0.626 nan 8.360 nan 0.000 0.491 268 A N 0.044 122.895 122.820 0.052 0.000 2.218 268 A HA 0.264 4.586 4.320 0.004 0.000 0.209 268 A C 1.682 179.274 177.584 0.013 0.000 1.168 268 A CA 0.738 52.798 52.037 0.039 0.000 0.804 268 A CB -0.088 18.962 19.000 0.082 0.000 0.834 268 A HN 0.302 nan 8.150 nan 0.000 0.482 269 G N -0.734 108.075 108.800 0.014 0.000 2.143 269 G HA2 -0.216 3.746 3.960 0.004 0.000 0.249 269 G HA3 -0.216 3.746 3.960 0.004 0.000 0.249 269 G C 0.063 174.950 174.900 -0.023 0.000 0.981 269 G CA 0.235 45.331 45.100 -0.006 0.000 0.665 269 G HN 0.474 nan 8.290 nan 0.000 0.528 270 I N 1.990 122.542 120.570 -0.030 0.000 2.322 270 I HA 0.242 4.414 4.170 0.004 0.000 0.292 270 I C -1.838 174.227 176.117 -0.085 0.000 1.060 270 I CA -2.107 59.128 61.300 -0.109 0.000 1.309 270 I CB 1.129 38.968 38.000 -0.268 0.000 1.415 270 I HN -0.124 nan 8.210 nan 0.000 0.492 271 P HA 0.060 nan 4.420 nan 0.000 0.268 271 P C -0.749 176.522 177.300 -0.049 0.000 1.205 271 P CA -0.045 63.030 63.100 -0.042 0.000 0.771 271 P CB 0.699 32.378 31.700 -0.036 0.000 0.858 272 V N 2.847 122.758 119.914 -0.005 0.000 2.459 272 V HA 0.588 4.710 4.120 0.004 0.000 0.295 272 V C 0.298 176.398 176.094 0.011 0.000 1.029 272 V CA -0.807 61.502 62.300 0.015 0.000 0.874 272 V CB 1.437 33.293 31.823 0.055 0.000 0.985 272 V HN 0.621 nan 8.190 nan 0.000 0.438 273 A N 2.643 125.492 122.820 0.049 0.000 2.309 273 A HA 0.524 4.846 4.320 0.004 0.000 0.298 273 A C 0.507 178.095 177.584 0.008 0.000 1.165 273 A CA -0.423 51.673 52.037 0.098 0.000 0.821 273 A CB 0.321 19.462 19.000 0.234 0.000 1.102 273 A HN 0.833 nan 8.150 nan 0.000 0.500 274 D N 0.524 120.927 120.400 0.005 0.000 2.346 274 D HA 0.062 4.705 4.640 0.004 0.000 0.206 274 D C 0.897 177.244 176.300 0.080 0.000 1.001 274 D CA 1.739 55.694 54.000 -0.074 0.000 0.871 274 D CB 0.370 41.147 40.800 -0.039 0.000 0.943 274 D HN 0.724 nan 8.370 nan 0.000 0.518 275 T N -2.973 111.730 114.554 0.248 0.000 2.865 275 T HA 0.339 4.691 4.350 0.004 0.000 0.294 275 T C 1.153 176.034 174.700 0.302 0.000 1.119 275 T CA -0.728 61.561 62.100 0.315 0.000 1.007 275 T CB 1.400 70.352 68.868 0.140 0.000 1.225 275 T HN -0.330 nan 8.240 nan 0.000 0.515 276 I N 0.888 121.528 120.570 0.117 0.000 2.226 276 I HA -0.109 4.064 4.170 0.004 0.000 0.245 276 I C 2.017 178.132 176.117 -0.003 0.000 1.100 276 I CA 1.400 62.670 61.300 -0.050 0.000 1.374 276 I CB -1.121 36.812 38.000 -0.113 0.000 1.057 276 I HN 0.731 nan 8.210 nan 0.000 0.413 277 D N 0.856 121.270 120.400 0.022 0.000 2.178 277 D HA -0.185 4.457 4.640 0.004 0.000 0.201 277 D C 1.987 178.304 176.300 0.028 0.000 0.980 277 D CA 1.032 55.042 54.000 0.016 0.000 0.842 277 D CB -0.060 40.752 40.800 0.019 0.000 0.948 277 D HN 0.496 nan 8.370 nan 0.000 0.472 278 E N 0.227 120.461 120.200 0.057 0.000 2.268 278 E HA -0.077 4.275 4.350 0.004 0.000 0.195 278 E C 2.311 178.943 176.600 0.054 0.000 0.995 278 E CA 0.153 56.587 56.400 0.057 0.000 0.836 278 E CB 0.119 29.864 29.700 0.075 0.000 0.763 278 E HN 0.372 nan 8.360 nan 0.000 0.491 279 I N 0.622 121.228 120.570 0.061 0.000 2.179 279 I HA -0.254 3.918 4.170 0.004 0.000 0.242 279 I C 2.366 178.484 176.117 0.003 0.000 1.088 279 I CA 0.849 62.169 61.300 0.035 0.000 1.357 279 I CB -0.241 37.757 38.000 -0.003 0.000 1.051 279 I HN -0.020 nan 8.210 nan 0.000 0.409 280 V N 0.645 120.556 119.914 -0.005 0.000 2.295 280 V HA -0.239 3.883 4.120 0.004 0.000 0.246 280 V C 2.518 178.610 176.094 -0.003 0.000 1.049 280 V CA 1.736 64.030 62.300 -0.010 0.000 1.024 280 V CB -0.633 31.182 31.823 -0.013 0.000 0.648 280 V HN 0.393 nan 8.190 nan 0.000 0.447 281 E N 0.083 120.285 120.200 0.004 0.000 2.077 281 E HA -0.163 4.189 4.350 0.004 0.000 0.193 281 E C 2.208 178.809 176.600 0.002 0.000 0.989 281 E CA 1.156 57.559 56.400 0.004 0.000 0.800 281 E CB -0.355 29.351 29.700 0.009 0.000 0.746 281 E HN 0.517 nan 8.360 nan 0.000 0.452 282 L N 0.327 121.552 121.223 0.003 0.000 2.093 282 L HA -0.131 4.211 4.340 0.004 0.000 0.208 282 L C 2.501 179.364 176.870 -0.011 0.000 1.085 282 L CA 0.538 55.376 54.840 -0.003 0.000 0.755 282 L CB -0.308 41.750 42.059 -0.002 0.000 0.904 282 L HN -0.016 nan 8.230 nan 0.000 0.435 283 V N -0.097 119.809 119.914 -0.013 0.000 2.358 283 V HA -0.269 3.853 4.120 0.004 0.000 0.246 283 V C 2.444 178.532 176.094 -0.011 0.000 1.047 283 V CA 1.670 63.960 62.300 -0.017 0.000 1.035 283 V CB -0.469 31.342 31.823 -0.021 0.000 0.658 283 V HN 0.410 nan 8.190 nan 0.000 0.452 284 K N 0.165 120.560 120.400 -0.007 0.000 2.057 284 K HA -0.241 4.081 4.320 0.004 0.000 0.207 284 K C 2.278 178.875 176.600 -0.004 0.000 1.049 284 K CA 1.699 57.983 56.287 -0.004 0.000 0.931 284 K CB -0.236 32.263 32.500 -0.002 0.000 0.714 284 K HN 0.364 nan 8.250 nan 0.000 0.440 285 K N 0.935 121.333 120.400 -0.004 0.000 2.057 285 K HA -0.141 4.181 4.320 0.004 0.000 0.207 285 K C 2.115 178.711 176.600 -0.006 0.000 1.049 285 K CA 1.348 57.632 56.287 -0.004 0.000 0.931 285 K CB -0.111 32.386 32.500 -0.004 0.000 0.714 285 K HN 0.129 nan 8.250 nan 0.000 0.440 286 A N 1.025 123.839 122.820 -0.009 0.000 1.969 286 A HA -0.068 4.254 4.320 0.004 0.000 0.218 286 A C 2.012 179.592 177.584 -0.006 0.000 1.169 286 A CA 1.129 53.160 52.037 -0.010 0.000 0.635 286 A CB -0.376 18.614 19.000 -0.016 0.000 0.810 286 A HN 0.333 nan 8.150 nan 0.000 0.445 287 L N -1.411 119.810 121.223 -0.004 0.000 2.375 287 L HA 0.239 4.581 4.340 0.004 0.000 0.215 287 L C 1.485 178.356 176.870 0.001 0.000 1.108 287 L CA 0.305 55.145 54.840 -0.001 0.000 0.830 287 L CB -0.991 41.068 42.059 0.001 0.000 0.959 287 L HN 0.605 nan 8.230 nan 0.000 0.457 288 G N 0.000 108.800 108.800 -0.000 0.000 5.446 288 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 288 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 288 G CA 0.000 45.100 45.100 0.000 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925