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 1dls_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DYPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.078 176.094 -0.026 0.000 1.182 1 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 1 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 2 G N 1.997 110.778 108.800 -0.031 0.000 2.428 2 G HA2 0.498 4.448 3.960 -0.017 0.000 0.305 2 G HA3 0.498 4.448 3.960 -0.017 0.000 0.305 2 G C -0.613 174.260 174.900 -0.044 0.000 1.260 2 G CA 0.072 45.151 45.100 -0.036 0.000 0.853 2 G HN 0.558 nan 8.290 nan 0.000 0.480 3 S N -0.891 114.773 115.700 -0.059 0.000 2.573 3 S HA 0.415 4.875 4.470 -0.017 0.000 0.277 3 S C -0.310 174.211 174.600 -0.132 0.000 1.346 3 S CA 0.043 58.208 58.200 -0.059 0.000 1.034 3 S CB 1.028 64.194 63.200 -0.056 0.000 0.879 3 S HN 0.850 nan 8.310 nan 0.000 0.528 4 L N 4.167 125.351 121.223 -0.066 0.000 2.325 4 L HA 0.550 4.879 4.340 -0.017 0.000 0.281 4 L C -0.876 175.924 176.870 -0.117 0.000 1.004 4 L CA -0.079 54.701 54.840 -0.100 0.000 0.823 4 L CB 0.754 42.810 42.059 -0.005 0.000 1.236 4 L HN 0.557 nan 8.230 nan 0.000 0.415 5 N N 3.774 122.324 118.700 -0.250 0.000 2.284 5 N HA 0.547 5.276 4.740 -0.017 0.000 0.289 5 N C -1.573 173.983 175.510 0.078 0.000 1.179 5 N CA -0.492 52.445 53.050 -0.188 0.000 0.774 5 N CB 2.012 39.951 38.487 -0.913 0.000 1.548 5 N HN 0.482 nan 8.380 nan 0.000 0.473 6 C N 1.174 120.659 119.300 0.308 0.000 2.411 6 C HA 0.661 5.111 4.460 -0.017 0.000 0.330 6 C C 0.423 175.769 174.990 0.592 0.000 1.224 6 C CA -0.755 58.551 59.018 0.480 0.000 1.770 6 C CB 0.171 28.215 27.740 0.507 0.000 2.297 6 C HN 0.688 nan 8.230 nan 0.000 0.507 7 I N 2.697 123.646 120.570 0.633 0.000 2.545 7 I HA 0.838 4.998 4.170 -0.017 0.000 0.292 7 I C -1.104 175.260 176.117 0.412 0.000 1.040 7 I CA -0.238 61.377 61.300 0.525 0.000 1.068 7 I CB 1.420 39.655 38.000 0.392 0.000 1.251 7 I HN 0.552 nan 8.210 nan 0.000 0.424 8 V N 6.288 126.309 119.914 0.179 0.000 3.178 8 V HA 0.873 4.983 4.120 -0.017 0.000 0.302 8 V C -1.433 174.644 176.094 -0.029 0.000 1.262 8 V CA -0.227 62.078 62.300 0.008 0.000 1.030 8 V CB 2.217 33.705 31.823 -0.559 0.000 1.074 8 V HN 0.872 nan 8.190 nan 0.000 0.438 9 A N 4.081 126.902 122.820 0.001 0.000 2.291 9 A HA 0.829 5.139 4.320 -0.017 0.000 0.311 9 A C -1.192 176.414 177.584 0.037 0.000 1.224 9 A CA -0.462 51.549 52.037 -0.044 0.000 0.821 9 A CB 1.482 20.447 19.000 -0.058 0.000 1.172 9 A HN 1.347 nan 8.150 nan 0.000 0.494 10 V N 3.436 123.283 119.914 -0.112 0.000 2.540 10 V HA 0.622 4.732 4.120 -0.017 0.000 0.302 10 V C 0.565 176.621 176.094 -0.064 0.000 1.035 10 V CA 0.054 62.347 62.300 -0.012 0.000 0.873 10 V CB 2.077 33.846 31.823 -0.089 0.000 0.992 10 V HN 1.247 nan 8.190 nan 0.000 0.428 11 S N 4.179 119.956 115.700 0.130 0.000 2.624 11 S HA 0.182 4.642 4.470 -0.017 0.000 0.263 11 S C 1.020 175.698 174.600 0.130 0.000 1.287 11 S CA 0.342 58.642 58.200 0.167 0.000 0.990 11 S CB 1.075 64.578 63.200 0.505 0.000 0.950 11 S HN 0.845 nan 8.310 nan 0.000 0.561 12 Q N 1.281 121.146 119.800 0.108 0.000 2.112 12 Q HA -0.262 4.068 4.340 -0.017 0.000 0.206 12 Q C 1.400 177.469 176.000 0.115 0.000 0.987 12 Q CA 2.255 58.103 55.803 0.076 0.000 0.858 12 Q CB -0.556 28.209 28.738 0.045 0.000 0.905 12 Q HN 0.991 nan 8.270 nan 0.000 0.420 13 N N -1.246 117.557 118.700 0.172 0.000 2.362 13 N HA 0.043 4.773 4.740 -0.017 0.000 0.204 13 N C -0.236 175.474 175.510 0.332 0.000 1.166 13 N CA 0.092 53.273 53.050 0.217 0.000 0.831 13 N CB 0.416 39.045 38.487 0.238 0.000 1.008 13 N HN 0.073 nan 8.380 nan 0.000 0.472 14 M N -0.888 118.888 119.600 0.293 0.000 2.818 14 M HA -0.115 4.354 4.480 -0.017 0.000 0.204 14 M C 0.282 176.810 176.300 0.380 0.000 0.552 14 M CA 0.445 55.948 55.300 0.338 0.000 0.687 14 M CB -2.297 30.516 32.600 0.356 0.000 2.512 14 M HN 0.463 nan 8.290 nan 0.000 0.563 15 G N 0.734 109.678 108.800 0.240 0.000 2.448 15 G HA2 0.651 4.601 3.960 -0.017 0.000 0.285 15 G HA3 0.651 4.601 3.960 -0.017 0.000 0.285 15 G C 0.940 175.886 174.900 0.077 0.000 1.176 15 G CA -0.158 44.878 45.100 -0.107 0.000 0.852 15 G HN 0.709 nan 8.290 nan 0.000 0.530 16 I N -1.192 119.345 120.570 -0.055 0.000 4.439 16 I HA 0.538 4.698 4.170 -0.017 0.000 0.331 16 I C 0.619 176.649 176.117 -0.145 0.000 1.345 16 I CA -0.305 61.025 61.300 0.051 0.000 1.193 16 I CB 0.916 39.031 38.000 0.191 0.000 1.221 16 I HN 0.602 nan 8.210 nan 0.000 0.429 17 G N 1.264 109.925 108.800 -0.231 0.000 2.677 17 G HA2 0.563 4.513 3.960 -0.017 0.000 0.291 17 G HA3 0.563 4.513 3.960 -0.017 0.000 0.291 17 G C -2.053 172.698 174.900 -0.248 0.000 1.435 17 G CA -0.613 44.341 45.100 -0.244 0.000 0.826 17 G HN 0.056 nan 8.290 nan 0.000 0.491 18 K N 0.915 121.174 120.400 -0.235 0.000 2.589 18 K HA 0.230 4.540 4.320 -0.017 0.000 0.253 18 K C -0.259 176.248 176.600 -0.156 0.000 0.974 18 K CA -0.673 55.511 56.287 -0.172 0.000 0.835 18 K CB 0.866 33.269 32.500 -0.161 0.000 1.272 18 K HN 0.531 nan 8.250 nan 0.000 0.444 19 N N 2.413 121.050 118.700 -0.105 0.000 2.707 19 N HA -0.228 4.501 4.740 -0.017 0.000 0.253 19 N C 0.504 175.946 175.510 -0.113 0.000 0.998 19 N CA 1.789 54.783 53.050 -0.093 0.000 0.751 19 N CB -0.996 37.439 38.487 -0.087 0.000 0.920 19 N HN 1.113 nan 8.380 nan 0.000 0.539 20 G N -1.515 107.219 108.800 -0.111 0.000 2.159 20 G HA2 -0.300 3.650 3.960 -0.017 0.000 0.256 20 G HA3 -0.300 3.650 3.960 -0.017 0.000 0.256 20 G C -0.198 174.592 174.900 -0.183 0.000 0.977 20 G CA 0.666 45.701 45.100 -0.108 0.000 0.652 20 G HN 0.685 nan 8.290 nan 0.000 0.531 21 D N -1.267 118.969 120.400 -0.273 0.000 2.732 21 D HA 0.615 5.245 4.640 -0.017 0.000 0.292 21 D C 0.150 176.095 176.300 -0.592 0.000 1.135 21 D CA -0.744 52.967 54.000 -0.482 0.000 1.071 21 D CB 0.707 41.187 40.800 -0.533 0.000 1.457 21 D HN 0.176 nan 8.370 nan 0.000 0.547 22 Y N -1.551 118.475 120.300 -0.457 0.000 2.354 22 Y HA 0.498 5.038 4.550 -0.017 0.000 0.322 22 Y C -1.738 173.550 175.900 -1.019 0.000 1.253 22 Y CA -2.124 55.466 58.100 -0.850 0.000 1.272 22 Y CB -0.302 37.488 38.460 -1.117 0.000 1.255 22 Y HN 0.134 nan 8.280 nan 0.000 0.500 23 P HA -0.025 nan 4.420 nan 0.000 0.222 23 P C -0.691 176.190 177.300 -0.698 0.000 1.153 23 P CA 0.896 63.581 63.100 -0.692 0.000 0.798 23 P CB -0.031 31.456 31.700 -0.356 0.000 0.796 24 W N -0.088 120.875 121.300 -0.561 0.000 2.367 24 W HA 0.631 5.280 4.660 -0.018 0.000 0.369 24 W C -2.443 174.017 176.519 -0.100 0.000 1.276 24 W CA -3.062 53.889 57.345 -0.657 0.000 1.415 24 W CB -1.631 27.282 29.460 -0.912 0.000 1.306 24 W HN -0.327 nan 8.180 nan 0.000 0.669 25 P HA 0.109 nan 4.420 nan 0.000 0.269 25 P C -2.247 175.226 177.300 0.289 0.000 1.215 25 P CA -1.000 62.222 63.100 0.202 0.000 0.780 25 P CB -0.249 31.552 31.700 0.168 0.000 0.898 26 P HA 0.045 nan 4.420 nan 0.000 0.262 26 P C -0.526 176.875 177.300 0.168 0.000 1.182 26 P CA 0.803 64.098 63.100 0.325 0.000 0.761 26 P CB 0.115 32.024 31.700 0.348 0.000 0.795 27 L N 4.612 125.842 121.223 0.011 0.000 2.313 27 L HA 0.316 4.646 4.340 -0.017 0.000 0.273 27 L C 1.521 178.414 176.870 0.039 0.000 1.028 27 L CA -0.781 54.020 54.840 -0.064 0.000 0.871 27 L CB 1.146 42.994 42.059 -0.351 0.000 1.242 27 L HN 0.245 nan 8.230 nan 0.000 0.434 28 R N 1.108 121.707 120.500 0.165 0.000 2.127 28 R HA -0.091 4.239 4.340 -0.017 0.000 0.238 28 R C 1.341 177.770 176.300 0.215 0.000 1.134 28 R CA 1.019 57.257 56.100 0.230 0.000 0.975 28 R CB -0.223 30.179 30.300 0.169 0.000 0.865 28 R HN 0.597 nan 8.270 nan 0.000 0.447 29 N N 0.457 119.274 118.700 0.195 0.000 2.416 29 N HA -0.100 4.630 4.740 -0.017 0.000 0.177 29 N C 1.510 177.200 175.510 0.300 0.000 1.036 29 N CA 0.355 53.556 53.050 0.252 0.000 0.901 29 N CB 0.124 38.788 38.487 0.295 0.000 0.976 29 N HN 0.227 nan 8.380 nan 0.000 0.444 30 E N 0.535 120.805 120.200 0.117 0.000 2.046 30 E HA -0.042 4.298 4.350 -0.017 0.000 0.190 30 E C 1.432 178.065 176.600 0.055 0.000 0.982 30 E CA 0.640 57.032 56.400 -0.013 0.000 0.800 30 E CB -0.112 29.250 29.700 -0.563 0.000 0.756 30 E HN 0.147 nan 8.360 nan 0.000 0.449 31 F N 1.451 121.451 119.950 0.083 0.000 2.134 31 F HA -0.084 4.433 4.527 -0.017 0.000 0.299 31 F C 2.604 178.510 175.800 0.177 0.000 1.097 31 F CA 1.082 59.146 58.000 0.107 0.000 1.264 31 F CB -0.349 38.669 39.000 0.029 0.000 1.001 31 F HN -0.020 nan 8.300 nan 0.000 0.479 32 R N -1.159 119.541 120.500 0.334 0.000 2.091 32 R HA -0.248 4.082 4.340 -0.017 0.000 0.238 32 R C 2.182 178.577 176.300 0.159 0.000 1.136 32 R CA 1.957 58.187 56.100 0.217 0.000 0.959 32 R CB -1.129 29.279 30.300 0.180 0.000 0.856 32 R HN 0.369 nan 8.270 nan 0.000 0.437 33 Y N 0.901 121.241 120.300 0.067 0.000 2.114 33 Y HA -0.291 4.248 4.550 -0.018 0.000 0.284 33 Y C 2.133 177.965 175.900 -0.114 0.000 1.143 33 Y CA 1.600 59.654 58.100 -0.077 0.000 1.135 33 Y CB -0.713 37.666 38.460 -0.135 0.000 0.980 33 Y HN 0.011 nan 8.280 nan 0.000 0.499 34 F N 1.506 121.359 119.950 -0.162 0.000 2.091 34 F HA -0.320 4.196 4.527 -0.018 0.000 0.299 34 F C 2.628 178.237 175.800 -0.319 0.000 1.103 34 F CA 2.502 60.344 58.000 -0.264 0.000 1.228 34 F CB -0.889 38.105 39.000 -0.011 0.000 0.984 34 F HN 0.338 nan 8.300 nan 0.000 0.477 35 Q N 0.805 120.513 119.800 -0.153 0.000 2.030 35 Q HA -0.266 4.064 4.340 -0.017 0.000 0.204 35 Q C 2.431 178.202 176.000 -0.382 0.000 0.986 35 Q CA 2.464 58.128 55.803 -0.233 0.000 0.843 35 Q CB -0.365 28.383 28.738 0.018 0.000 0.904 35 Q HN 0.640 nan 8.270 nan 0.000 0.420 36 R N -0.490 119.816 120.500 -0.323 0.000 2.075 36 R HA -0.084 4.246 4.340 -0.017 0.000 0.232 36 R C 2.236 178.248 176.300 -0.481 0.000 1.126 36 R CA 1.505 57.417 56.100 -0.313 0.000 0.963 36 R CB -0.482 29.691 30.300 -0.211 0.000 0.858 36 R HN 0.278 nan 8.270 nan 0.000 0.435 37 M N 1.881 121.023 119.600 -0.764 0.000 2.086 37 M HA -0.098 4.372 4.480 -0.017 0.000 0.261 37 M C 2.469 178.065 176.300 -1.174 0.000 1.067 37 M CA 2.445 57.172 55.300 -0.955 0.000 1.116 37 M CB -1.206 30.586 32.600 -1.345 0.000 1.348 37 M HN 0.454 nan 8.290 nan 0.000 0.407 38 T N -2.991 110.716 114.554 -1.412 0.000 2.904 38 T HA -0.043 4.297 4.350 -0.017 0.000 0.267 38 T C 1.704 176.033 174.700 -0.618 0.000 1.059 38 T CA 1.700 62.930 62.100 -1.450 0.000 1.137 38 T CB -0.673 67.406 68.868 -1.315 0.000 0.879 38 T HN 0.284 nan 8.240 nan 0.000 0.467 39 T N 1.861 116.142 114.554 -0.456 0.000 2.978 39 T HA 0.076 4.416 4.350 -0.017 0.000 0.262 39 T C 0.810 175.436 174.700 -0.124 0.000 1.063 39 T CA 0.690 62.663 62.100 -0.213 0.000 1.140 39 T CB -0.339 68.423 68.868 -0.175 0.000 0.886 39 T HN 0.443 nan 8.240 nan 0.000 0.470 40 T N 3.070 117.536 114.554 -0.145 0.000 2.769 40 T HA 0.323 4.662 4.350 -0.017 0.000 0.293 40 T C 0.088 174.800 174.700 0.019 0.000 0.931 40 T CA -0.219 61.849 62.100 -0.054 0.000 1.139 40 T CB 0.757 69.588 68.868 -0.062 0.000 0.881 40 T HN 0.171 nan 8.240 nan 0.000 0.532 41 S N 2.446 118.160 115.700 0.022 0.000 2.525 41 S HA 0.306 4.766 4.470 -0.017 0.000 0.290 41 S C 1.468 176.089 174.600 0.034 0.000 1.152 41 S CA -0.766 57.460 58.200 0.044 0.000 1.072 41 S CB 1.429 64.650 63.200 0.035 0.000 1.027 41 S HN 0.573 nan 8.310 nan 0.000 0.500 42 S N 2.624 118.350 115.700 0.042 0.000 2.406 42 S HA 0.086 4.546 4.470 -0.017 0.000 0.228 42 S C 0.769 175.383 174.600 0.023 0.000 1.020 42 S CA 0.615 58.837 58.200 0.037 0.000 0.965 42 S CB -0.114 63.112 63.200 0.043 0.000 0.798 42 S HN 0.578 nan 8.310 nan 0.000 0.488 43 V N 1.350 121.275 119.914 0.018 0.000 3.406 43 V HA 0.405 4.515 4.120 -0.017 0.000 0.305 43 V C -0.252 175.847 176.094 0.009 0.000 1.136 43 V CA -0.874 61.433 62.300 0.011 0.000 1.011 43 V CB 1.205 33.033 31.823 0.008 0.000 1.221 43 V HN 0.205 nan 8.190 nan 0.000 0.454 44 E N 0.807 121.011 120.200 0.006 0.000 2.171 44 E HA 0.476 4.816 4.350 -0.017 0.000 0.271 44 E C 0.590 177.193 176.600 0.004 0.000 0.916 44 E CA 0.136 56.538 56.400 0.005 0.000 0.774 44 E CB 1.411 31.113 29.700 0.003 0.000 1.128 44 E HN 1.021 nan 8.360 nan 0.000 0.403 45 G N 2.856 111.658 108.800 0.004 0.000 2.153 45 G HA2 -0.280 3.669 3.960 -0.017 0.000 0.252 45 G HA3 -0.280 3.669 3.960 -0.017 0.000 0.252 45 G C 0.153 175.055 174.900 0.004 0.000 0.994 45 G CA 0.471 45.573 45.100 0.003 0.000 0.698 45 G HN 0.367 nan 8.290 nan 0.000 0.521 46 K N -0.553 119.852 120.400 0.007 0.000 2.295 46 K HA 0.663 4.972 4.320 -0.017 0.000 0.239 46 K C -0.036 176.573 176.600 0.015 0.000 0.991 46 K CA -0.705 55.588 56.287 0.009 0.000 0.845 46 K CB 1.776 34.282 32.500 0.010 0.000 1.197 46 K HN 0.262 nan 8.250 nan 0.000 0.441 47 Q N 0.727 120.539 119.800 0.020 0.000 2.433 47 Q HA 0.326 4.656 4.340 -0.017 0.000 0.279 47 Q C -1.030 174.999 176.000 0.048 0.000 1.105 47 Q CA -0.958 54.864 55.803 0.030 0.000 0.815 47 Q CB 2.083 30.839 28.738 0.029 0.000 1.403 47 Q HN 0.418 nan 8.270 nan 0.000 0.435 48 N N 0.947 119.691 118.700 0.072 0.000 2.508 48 N HA 0.376 5.106 4.740 -0.017 0.000 0.285 48 N C -1.161 174.422 175.510 0.121 0.000 1.144 48 N CA -0.432 52.692 53.050 0.123 0.000 0.978 48 N CB 0.860 39.477 38.487 0.216 0.000 1.180 48 N HN 0.361 nan 8.380 nan 0.000 0.484 49 L N 1.520 122.818 121.223 0.124 0.000 2.295 49 L HA 0.500 4.829 4.340 -0.017 0.000 0.285 49 L C -0.729 176.241 176.870 0.167 0.000 1.035 49 L CA -0.823 54.087 54.840 0.116 0.000 0.806 49 L CB 1.171 43.255 42.059 0.042 0.000 1.214 49 L HN 0.340 nan 8.230 nan 0.000 0.426 50 V N 3.760 123.778 119.914 0.173 0.000 2.417 50 V HA 0.619 4.729 4.120 -0.017 0.000 0.291 50 V C -0.140 176.050 176.094 0.161 0.000 1.024 50 V CA -0.601 61.816 62.300 0.194 0.000 0.861 50 V CB 1.145 33.080 31.823 0.187 0.000 0.985 50 V HN 0.677 nan 8.190 nan 0.000 0.436 51 I N 6.888 127.544 120.570 0.144 0.000 2.404 51 I HA 0.669 4.829 4.170 -0.017 0.000 0.293 51 I C 0.025 176.195 176.117 0.089 0.000 0.992 51 I CA -0.534 60.819 61.300 0.089 0.000 1.149 51 I CB 1.820 39.847 38.000 0.046 0.000 1.315 51 I HN 0.859 nan 8.210 nan 0.000 0.446 52 M N 4.182 123.825 119.600 0.072 0.000 2.470 52 M HA 0.702 5.172 4.480 -0.017 0.000 0.285 52 M C -0.595 175.731 176.300 0.043 0.000 1.213 52 M CA -0.623 54.718 55.300 0.068 0.000 0.901 52 M CB 1.983 34.667 32.600 0.139 0.000 1.718 52 M HN 0.498 nan 8.290 nan 0.000 0.469 53 G N 1.243 110.060 108.800 0.029 0.000 2.616 53 G HA2 0.263 4.213 3.960 -0.017 0.000 0.268 53 G HA3 0.263 4.213 3.960 -0.017 0.000 0.268 53 G C 0.149 175.102 174.900 0.089 0.000 1.213 53 G CA -0.470 44.653 45.100 0.037 0.000 0.926 53 G HN 1.032 nan 8.290 nan 0.000 0.523 54 K N -0.329 120.134 120.400 0.105 0.000 2.057 54 K HA -0.070 4.239 4.320 -0.017 0.000 0.206 54 K C 2.269 179.059 176.600 0.317 0.000 1.050 54 K CA 1.458 57.864 56.287 0.198 0.000 0.935 54 K CB -0.144 32.471 32.500 0.191 0.000 0.715 54 K HN 0.453 nan 8.250 nan 0.000 0.439 55 K N -0.119 120.416 120.400 0.225 0.000 2.097 55 K HA -0.105 4.205 4.320 -0.017 0.000 0.206 55 K C 1.737 178.443 176.600 0.177 0.000 1.049 55 K CA 1.825 58.240 56.287 0.213 0.000 0.933 55 K CB 0.002 32.571 32.500 0.115 0.000 0.717 55 K HN 0.138 nan 8.250 nan 0.000 0.442 56 T N 0.611 115.246 114.554 0.135 0.000 2.777 56 T HA -0.182 4.158 4.350 -0.017 0.000 0.266 56 T C 1.165 175.922 174.700 0.095 0.000 1.040 56 T CA 1.215 63.373 62.100 0.096 0.000 1.141 56 T CB -0.328 68.591 68.868 0.084 0.000 0.868 56 T HN 0.488 nan 8.240 nan 0.000 0.444 57 W N 1.458 122.702 121.300 -0.093 0.000 2.333 57 W HA -0.198 4.451 4.660 -0.018 0.000 0.316 57 W C 1.297 177.645 176.519 -0.285 0.000 1.215 57 W CA 1.066 58.269 57.345 -0.237 0.000 1.278 57 W CB -0.659 28.565 29.460 -0.392 0.000 1.154 57 W HN 0.267 nan 8.180 nan 0.000 0.486 58 F N 1.839 121.841 119.950 0.087 0.000 2.641 58 F HA -0.150 4.366 4.527 -0.017 0.000 0.298 58 F C 2.752 178.465 175.800 -0.145 0.000 1.146 58 F CA 1.562 59.514 58.000 -0.080 0.000 1.464 58 F CB -0.848 38.181 39.000 0.048 0.000 1.101 58 F HN -0.107 nan 8.300 nan 0.000 0.585 59 S N -0.549 115.142 115.700 -0.015 0.000 2.558 59 S HA 0.144 4.603 4.470 -0.017 0.000 0.217 59 S C 0.597 175.113 174.600 -0.140 0.000 0.975 59 S CA -0.166 57.992 58.200 -0.071 0.000 0.912 59 S CB -0.697 62.470 63.200 -0.054 0.000 0.776 59 S HN 0.195 nan 8.310 nan 0.000 0.526 60 I N 2.664 123.095 120.570 -0.232 0.000 2.519 60 I HA 0.333 4.493 4.170 -0.017 0.000 0.287 60 I C -2.405 173.544 176.117 -0.279 0.000 1.047 60 I CA -2.714 58.428 61.300 -0.262 0.000 1.381 60 I CB 0.698 38.479 38.000 -0.366 0.000 1.417 60 I HN -0.029 nan 8.210 nan 0.000 0.540 61 P HA -0.003 nan 4.420 nan 0.000 0.268 61 P C 0.514 177.679 177.300 -0.225 0.000 1.205 61 P CA 0.017 63.001 63.100 -0.194 0.000 0.771 61 P CB 0.626 32.223 31.700 -0.172 0.000 0.858 62 E N 2.781 122.872 120.200 -0.180 0.000 2.097 62 E HA -0.280 4.060 4.350 -0.017 0.000 0.196 62 E C 1.319 177.832 176.600 -0.144 0.000 1.000 62 E CA 1.544 57.846 56.400 -0.164 0.000 0.804 62 E CB -0.015 29.632 29.700 -0.088 0.000 0.740 62 E HN 0.340 nan 8.360 nan 0.000 0.454 63 K N -0.023 120.306 120.400 -0.118 0.000 2.103 63 K HA -0.126 4.184 4.320 -0.017 0.000 0.207 63 K C 1.307 177.840 176.600 -0.112 0.000 1.048 63 K CA 1.289 57.518 56.287 -0.096 0.000 0.930 63 K CB -0.045 32.402 32.500 -0.088 0.000 0.716 63 K HN 0.101 nan 8.250 nan 0.000 0.444 64 N N 0.805 119.412 118.700 -0.155 0.000 2.370 64 N HA 0.012 4.741 4.740 -0.017 0.000 0.198 64 N C -0.477 174.920 175.510 -0.189 0.000 1.156 64 N CA 0.352 53.309 53.050 -0.155 0.000 0.839 64 N CB 0.370 38.749 38.487 -0.179 0.000 0.989 64 N HN 0.064 nan 8.380 nan 0.000 0.468 65 R N 1.333 121.689 120.500 -0.240 0.000 2.387 65 R HA 0.352 4.682 4.340 -0.017 0.000 0.314 65 R C -2.203 174.033 176.300 -0.106 0.000 0.958 65 R CA -1.426 54.475 56.100 -0.331 0.000 0.846 65 R CB 1.583 31.480 30.300 -0.672 0.000 1.147 65 R HN 0.068 nan 8.270 nan 0.000 0.447 66 P HA 0.068 nan 4.420 nan 0.000 0.274 66 P C -0.412 176.907 177.300 0.032 0.000 1.246 66 P CA -0.361 62.784 63.100 0.075 0.000 0.795 66 P CB 0.858 32.572 31.700 0.024 0.000 1.006 67 L N 1.575 122.840 121.223 0.070 0.000 2.597 67 L HA 0.046 4.376 4.340 -0.017 0.000 0.271 67 L C 1.459 178.381 176.870 0.086 0.000 1.157 67 L CA -0.198 54.683 54.840 0.069 0.000 0.928 67 L CB -0.529 41.602 42.059 0.122 0.000 1.216 67 L HN 0.448 nan 8.230 nan 0.000 0.481 68 K N 2.618 123.049 120.400 0.052 0.000 2.489 68 K HA 0.250 4.559 4.320 -0.017 0.000 0.278 68 K C 0.964 177.590 176.600 0.043 0.000 1.000 68 K CA 0.260 56.580 56.287 0.055 0.000 1.012 68 K CB 0.459 32.975 32.500 0.027 0.000 0.903 68 K HN 0.740 nan 8.250 nan 0.000 0.485 69 G N 1.981 110.814 108.800 0.055 0.000 2.162 69 G HA2 -0.304 3.646 3.960 -0.017 0.000 0.260 69 G HA3 -0.304 3.646 3.960 -0.017 0.000 0.260 69 G C -0.316 174.609 174.900 0.042 0.000 0.976 69 G CA 0.456 45.575 45.100 0.032 0.000 0.655 69 G HN 0.690 nan 8.290 nan 0.000 0.533 70 R N -0.958 119.594 120.500 0.086 0.000 2.795 70 R HA 0.659 4.989 4.340 -0.017 0.000 0.275 70 R C 0.066 176.486 176.300 0.200 0.000 0.981 70 R CA -1.062 55.102 56.100 0.107 0.000 0.917 70 R CB 1.510 31.857 30.300 0.079 0.000 1.202 70 R HN 0.163 nan 8.270 nan 0.000 0.469 71 I N 2.222 122.911 120.570 0.199 0.000 2.379 71 I HA 0.090 4.250 4.170 -0.017 0.000 0.290 71 I C -0.131 176.211 176.117 0.375 0.000 1.063 71 I CA 0.108 61.597 61.300 0.314 0.000 1.351 71 I CB 0.371 38.493 38.000 0.204 0.000 1.410 71 I HN 0.364 nan 8.210 nan 0.000 0.505 72 N N 8.196 127.204 118.700 0.514 0.000 2.439 72 N HA 0.366 5.096 4.740 -0.017 0.000 0.249 72 N C -0.918 174.687 175.510 0.158 0.000 1.003 72 N CA -0.431 52.759 53.050 0.232 0.000 0.942 72 N CB 2.025 40.572 38.487 0.101 0.000 1.115 72 N HN 0.451 nan 8.380 nan 0.000 0.505 73 L N 3.224 124.528 121.223 0.136 0.000 2.329 73 L HA 0.530 4.860 4.340 -0.017 0.000 0.279 73 L C -0.922 175.936 176.870 -0.019 0.000 1.014 73 L CA -0.742 54.151 54.840 0.088 0.000 0.814 73 L CB 1.517 43.644 42.059 0.113 0.000 1.257 73 L HN 0.111 nan 8.230 nan 0.000 0.424 74 V N 5.574 125.414 119.914 -0.122 0.000 2.547 74 V HA 0.418 4.528 4.120 -0.017 0.000 0.299 74 V C -0.030 176.018 176.094 -0.077 0.000 1.040 74 V CA -0.596 61.611 62.300 -0.155 0.000 0.913 74 V CB 1.780 33.356 31.823 -0.413 0.000 0.992 74 V HN 0.599 nan 8.190 nan 0.000 0.449 75 L N 3.593 124.794 121.223 -0.037 0.000 2.282 75 L HA 0.752 5.082 4.340 -0.017 0.000 0.288 75 L C 0.031 176.898 176.870 -0.006 0.000 1.033 75 L CA 0.164 54.995 54.840 -0.015 0.000 0.807 75 L CB 1.654 43.711 42.059 -0.004 0.000 1.209 75 L HN 0.738 nan 8.230 nan 0.000 0.423 76 S N 1.926 117.625 115.700 -0.002 0.000 2.556 76 S HA 0.408 4.868 4.470 -0.017 0.000 0.280 76 S C -0.106 174.500 174.600 0.010 0.000 1.141 76 S CA -0.682 57.525 58.200 0.011 0.000 0.883 76 S CB 1.554 64.760 63.200 0.011 0.000 1.103 76 S HN 0.710 nan 8.310 nan 0.000 0.453 77 R N 1.470 121.980 120.500 0.016 0.000 2.334 77 R HA 0.302 4.631 4.340 -0.017 0.000 0.212 77 R C 1.253 177.561 176.300 0.013 0.000 0.897 77 R CA 0.265 56.373 56.100 0.013 0.000 1.056 77 R CB 0.297 30.606 30.300 0.014 0.000 1.046 77 R HN 0.645 nan 8.270 nan 0.000 0.513 78 E N 0.178 120.388 120.200 0.016 0.000 2.132 78 E HA 0.102 4.442 4.350 -0.017 0.000 0.193 78 E C 0.020 176.628 176.600 0.015 0.000 0.951 78 E CA 0.055 56.465 56.400 0.016 0.000 0.843 78 E CB 0.349 30.060 29.700 0.019 0.000 0.807 78 E HN 0.109 nan 8.360 nan 0.000 0.467 79 L N 1.719 122.953 121.223 0.018 0.000 2.467 79 L HA 0.050 4.380 4.340 -0.017 0.000 0.270 79 L C 1.303 178.175 176.870 0.002 0.000 1.205 79 L CA -0.126 54.723 54.840 0.014 0.000 0.828 79 L CB 0.257 42.324 42.059 0.013 0.000 1.101 79 L HN -0.072 nan 8.230 nan 0.000 0.479 80 K N 0.836 121.236 120.400 -0.000 0.000 2.348 80 K HA 0.130 4.440 4.320 -0.017 0.000 0.194 80 K C 0.143 176.735 176.600 -0.012 0.000 1.052 80 K CA 0.493 56.777 56.287 -0.004 0.000 1.004 80 K CB 0.489 32.989 32.500 -0.001 0.000 0.873 80 K HN 0.799 nan 8.250 nan 0.000 0.523 81 E N 0.198 120.385 120.200 -0.022 0.000 2.433 81 E HA 0.419 4.759 4.350 -0.017 0.000 0.278 81 E C -2.964 173.592 176.600 -0.073 0.000 0.976 81 E CA -2.342 54.034 56.400 -0.040 0.000 0.793 81 E CB 1.719 31.399 29.700 -0.034 0.000 1.311 81 E HN -0.306 nan 8.360 nan 0.000 0.460 82 P HA 0.178 nan 4.420 nan 0.000 0.269 82 P C -2.405 174.770 177.300 -0.208 0.000 1.209 82 P CA -0.793 62.181 63.100 -0.210 0.000 0.776 82 P CB -0.337 31.214 31.700 -0.249 0.000 0.876 83 P HA 0.016 nan 4.420 nan 0.000 0.271 83 P C -0.362 176.888 177.300 -0.083 0.000 1.244 83 P CA -0.215 62.800 63.100 -0.141 0.000 0.793 83 P CB 0.186 31.695 31.700 -0.317 0.000 0.984 84 Q N 0.427 120.282 119.800 0.092 0.000 2.263 84 Q HA 0.260 4.590 4.340 -0.017 0.000 0.289 84 Q C 0.986 177.098 176.000 0.186 0.000 1.061 84 Q CA 1.031 56.896 55.803 0.103 0.000 0.927 84 Q CB -0.688 28.127 28.738 0.130 0.000 1.154 84 Q HN 0.791 nan 8.270 nan 0.000 0.378 85 G N 2.211 111.067 108.800 0.094 0.000 2.234 85 G HA2 -0.292 3.658 3.960 -0.017 0.000 0.235 85 G HA3 -0.292 3.658 3.960 -0.017 0.000 0.235 85 G C 0.124 175.009 174.900 -0.026 0.000 0.997 85 G CA -0.065 45.115 45.100 0.133 0.000 0.623 85 G HN 1.079 nan 8.290 nan 0.000 0.514 86 A N 0.161 122.791 122.820 -0.317 0.000 2.354 86 A HA 0.669 4.979 4.320 -0.017 0.000 0.269 86 A C 1.064 178.380 177.584 -0.446 0.000 1.109 86 A CA 0.457 52.089 52.037 -0.675 0.000 0.800 86 A CB 0.230 18.569 19.000 -1.103 0.000 1.045 86 A HN 0.387 nan 8.150 nan 0.000 0.489 87 H N 0.772 119.708 119.070 -0.223 0.000 2.465 87 H HA 0.244 4.789 4.556 -0.017 0.000 0.289 87 H C -0.673 174.237 175.328 -0.697 0.000 1.022 87 H CA 0.959 56.787 56.048 -0.366 0.000 1.340 87 H CB 0.116 29.782 29.762 -0.160 0.000 1.437 87 H HN 0.586 nan 8.280 nan 0.000 0.539 88 F N -0.363 119.573 119.950 -0.023 0.000 2.654 88 F HA 0.331 4.849 4.527 -0.015 0.000 0.308 88 F C -0.959 174.774 175.800 -0.112 0.000 1.108 88 F CA -1.119 56.853 58.000 -0.047 0.000 0.957 88 F CB 2.253 41.246 39.000 -0.013 0.000 1.309 88 F HN -0.228 nan 8.300 nan 0.000 0.446 89 L N 1.718 123.000 121.223 0.098 0.000 2.385 89 L HA 0.874 5.204 4.340 -0.017 0.000 0.273 89 L C -1.074 175.822 176.870 0.043 0.000 0.990 89 L CA 0.089 54.933 54.840 0.006 0.000 0.821 89 L CB 1.890 43.921 42.059 -0.046 0.000 1.279 89 L HN 0.507 nan 8.230 nan 0.000 0.412 90 S N 3.912 119.624 115.700 0.020 0.000 2.568 90 S HA 0.570 5.030 4.470 -0.017 0.000 0.293 90 S C 0.525 175.127 174.600 0.004 0.000 1.089 90 S CA -0.834 57.374 58.200 0.014 0.000 0.945 90 S CB 2.169 65.370 63.200 0.003 0.000 1.077 90 S HN 0.690 nan 8.310 nan 0.000 0.485 91 R N 0.773 121.276 120.500 0.006 0.000 2.280 91 R HA 0.179 4.509 4.340 -0.017 0.000 0.195 91 R C 0.443 176.747 176.300 0.007 0.000 0.935 91 R CA 0.325 56.429 56.100 0.007 0.000 1.033 91 R CB 0.230 30.535 30.300 0.009 0.000 0.964 91 R HN 0.704 nan 8.270 nan 0.000 0.489 92 S N -1.216 114.487 115.700 0.005 0.000 2.565 92 S HA 0.122 4.582 4.470 -0.017 0.000 0.269 92 S C 0.204 174.802 174.600 -0.002 0.000 1.153 92 S CA -0.909 57.295 58.200 0.006 0.000 0.835 92 S CB 1.440 64.647 63.200 0.012 0.000 1.122 92 S HN 0.028 nan 8.310 nan 0.000 0.462 93 L N 1.280 122.500 121.223 -0.004 0.000 2.131 93 L HA 0.080 4.409 4.340 -0.017 0.000 0.210 93 L C 1.814 178.665 176.870 -0.032 0.000 1.092 93 L CA 2.081 56.905 54.840 -0.027 0.000 0.759 93 L CB -0.665 41.371 42.059 -0.038 0.000 0.903 93 L HN 0.856 nan 8.230 nan 0.000 0.435 94 D N -0.287 120.115 120.400 0.003 0.000 2.144 94 D HA -0.168 4.462 4.640 -0.017 0.000 0.200 94 D C 1.576 177.877 176.300 0.002 0.000 0.978 94 D CA 1.392 55.404 54.000 0.021 0.000 0.833 94 D CB 0.033 40.867 40.800 0.056 0.000 0.961 94 D HN 0.444 nan 8.370 nan 0.000 0.470 95 D N 0.473 120.871 120.400 -0.002 0.000 2.144 95 D HA -0.064 4.566 4.640 -0.017 0.000 0.200 95 D C 1.996 178.277 176.300 -0.031 0.000 0.978 95 D CA 0.924 54.918 54.000 -0.010 0.000 0.833 95 D CB -0.257 40.541 40.800 -0.003 0.000 0.961 95 D HN 0.107 nan 8.370 nan 0.000 0.470 96 A N 0.466 123.264 122.820 -0.036 0.000 1.902 96 A HA -0.121 4.189 4.320 -0.017 0.000 0.217 96 A C 2.255 179.793 177.584 -0.077 0.000 1.181 96 A CA 1.013 53.015 52.037 -0.059 0.000 0.623 96 A CB -0.684 18.289 19.000 -0.045 0.000 0.818 96 A HN 0.233 nan 8.150 nan 0.000 0.443 97 L N -1.303 119.881 121.223 -0.064 0.000 2.131 97 L HA -0.080 4.249 4.340 -0.017 0.000 0.206 97 L C 2.424 179.266 176.870 -0.046 0.000 1.087 97 L CA 1.316 56.118 54.840 -0.063 0.000 0.767 97 L CB -0.482 41.537 42.059 -0.067 0.000 0.917 97 L HN 0.254 nan 8.230 nan 0.000 0.441 98 K N 0.566 120.948 120.400 -0.030 0.000 2.152 98 K HA -0.195 4.115 4.320 -0.017 0.000 0.206 98 K C 2.091 178.662 176.600 -0.048 0.000 1.048 98 K CA 1.221 57.493 56.287 -0.024 0.000 0.933 98 K CB -0.225 32.269 32.500 -0.011 0.000 0.721 98 K HN 0.194 nan 8.250 nan 0.000 0.447 99 L N 0.730 121.906 121.223 -0.078 0.000 2.131 99 L HA -0.176 4.154 4.340 -0.017 0.000 0.210 99 L C 1.795 178.576 176.870 -0.149 0.000 1.092 99 L CA 1.413 56.178 54.840 -0.125 0.000 0.759 99 L CB -0.250 41.696 42.059 -0.189 0.000 0.903 99 L HN 0.113 nan 8.230 nan 0.000 0.435 100 T N -0.237 114.239 114.554 -0.129 0.000 2.962 100 T HA -0.177 4.163 4.350 -0.017 0.000 0.270 100 T C 1.397 176.053 174.700 -0.075 0.000 1.088 100 T CA 1.472 63.504 62.100 -0.112 0.000 1.127 100 T CB -0.205 68.611 68.868 -0.087 0.000 0.883 100 T HN 0.671 nan 8.240 nan 0.000 0.493 101 E N 0.367 120.531 120.200 -0.060 0.000 2.479 101 E HA 0.060 4.400 4.350 -0.017 0.000 0.193 101 E C 0.051 176.630 176.600 -0.035 0.000 1.049 101 E CA -0.212 56.165 56.400 -0.038 0.000 0.870 101 E CB 0.166 29.852 29.700 -0.025 0.000 0.944 101 E HN 0.189 nan 8.360 nan 0.000 0.492 102 Q N 1.383 121.155 119.800 -0.047 0.000 2.286 102 Q HA 0.164 4.494 4.340 -0.017 0.000 0.257 102 Q C -1.792 174.190 176.000 -0.031 0.000 0.941 102 Q CA -3.048 52.733 55.803 -0.036 0.000 0.912 102 Q CB 1.135 29.849 28.738 -0.041 0.000 1.192 102 Q HN 0.003 nan 8.270 nan 0.000 0.410 103 P HA -0.278 nan 4.420 nan 0.000 0.218 103 P C 0.995 178.290 177.300 -0.008 0.000 1.150 103 P CA 1.558 64.652 63.100 -0.010 0.000 0.841 103 P CB 0.381 32.079 31.700 -0.003 0.000 0.784 104 E N -0.037 120.159 120.200 -0.005 0.000 2.037 104 E HA -0.218 4.122 4.350 -0.017 0.000 0.214 104 E C 1.767 178.364 176.600 -0.006 0.000 1.041 104 E CA 1.594 58.000 56.400 0.010 0.000 0.872 104 E CB -0.793 28.921 29.700 0.024 0.000 0.785 104 E HN 0.131 nan 8.360 nan 0.000 0.476 105 L N 0.058 121.253 121.223 -0.047 0.000 2.270 105 L HA 0.068 4.398 4.340 -0.017 0.000 0.210 105 L C 2.723 179.562 176.870 -0.051 0.000 1.104 105 L CA 0.542 55.340 54.840 -0.071 0.000 0.804 105 L CB -0.484 41.471 42.059 -0.173 0.000 0.937 105 L HN 0.344 nan 8.230 nan 0.000 0.450 106 A N 1.989 124.782 122.820 -0.044 0.000 2.009 106 A HA -0.279 4.030 4.320 -0.017 0.000 0.222 106 A C 1.784 179.354 177.584 -0.023 0.000 1.175 106 A CA 2.514 54.531 52.037 -0.033 0.000 0.651 106 A CB -0.727 18.258 19.000 -0.026 0.000 0.815 106 A HN 0.709 nan 8.150 nan 0.000 0.459 107 N N -1.651 117.039 118.700 -0.017 0.000 2.299 107 N HA 0.035 4.765 4.740 -0.017 0.000 0.187 107 N C 1.030 176.535 175.510 -0.008 0.000 1.099 107 N CA 0.846 53.890 53.050 -0.011 0.000 0.867 107 N CB -0.000 38.483 38.487 -0.006 0.000 0.974 107 N HN 0.518 nan 8.380 nan 0.000 0.477 108 K N -0.141 120.253 120.400 -0.010 0.000 2.335 108 K HA 0.228 4.538 4.320 -0.017 0.000 0.195 108 K C -0.183 176.415 176.600 -0.003 0.000 1.058 108 K CA 0.137 56.422 56.287 -0.004 0.000 0.988 108 K CB 1.022 33.522 32.500 0.000 0.000 0.880 108 K HN -0.008 nan 8.250 nan 0.000 0.513 109 V N 2.523 122.430 119.914 -0.012 0.000 2.481 109 V HA 0.020 4.130 4.120 -0.017 0.000 0.286 109 V C 0.580 176.670 176.094 -0.006 0.000 1.042 109 V CA -0.204 62.092 62.300 -0.007 0.000 0.928 109 V CB 1.566 33.373 31.823 -0.027 0.000 0.986 109 V HN 0.114 nan 8.190 nan 0.000 0.462 110 D N 3.489 123.893 120.400 0.007 0.000 2.373 110 D HA 0.208 4.838 4.640 -0.017 0.000 0.265 110 D C 0.624 176.915 176.300 -0.014 0.000 1.316 110 D CA 0.573 54.576 54.000 0.005 0.000 1.005 110 D CB 0.186 40.999 40.800 0.022 0.000 0.936 110 D HN 0.479 nan 8.370 nan 0.000 0.299 111 M N 0.484 120.076 119.600 -0.013 0.000 2.342 111 M HA 0.433 4.903 4.480 -0.017 0.000 0.332 111 M C -0.586 175.642 176.300 -0.121 0.000 1.166 111 M CA -0.940 54.286 55.300 -0.122 0.000 1.086 111 M CB 2.440 34.905 32.600 -0.225 0.000 1.541 111 M HN -0.195 nan 8.290 nan 0.000 0.462 112 V N 1.292 121.071 119.914 -0.225 0.000 2.384 112 V HA 0.350 4.460 4.120 -0.017 0.000 0.287 112 V C -1.427 174.523 176.094 -0.241 0.000 1.020 112 V CA -0.438 61.788 62.300 -0.124 0.000 0.850 112 V CB 0.864 32.632 31.823 -0.092 0.000 0.987 112 V HN 0.776 nan 8.190 nan 0.000 0.436 113 W N 4.753 126.048 121.300 -0.008 0.000 2.471 113 W HA 0.648 5.301 4.660 -0.012 0.000 0.318 113 W C -0.189 176.362 176.519 0.054 0.000 1.034 113 W CA -0.550 56.797 57.345 0.004 0.000 1.224 113 W CB 1.388 30.806 29.460 -0.070 0.000 1.335 113 W HN 0.397 nan 8.180 nan 0.000 0.452 114 I N 4.784 125.539 120.570 0.308 0.000 2.421 114 I HA 0.006 4.166 4.170 -0.017 0.000 0.291 114 I C 1.135 177.455 176.117 0.338 0.000 1.089 114 I CA -0.071 61.374 61.300 0.241 0.000 1.354 114 I CB 0.504 38.618 38.000 0.190 0.000 1.413 114 I HN 0.443 nan 8.210 nan 0.000 0.513 115 V N 3.544 123.607 119.914 0.248 0.000 3.376 115 V HA 0.704 4.814 4.120 -0.017 0.000 0.313 115 V C 0.517 176.688 176.094 0.128 0.000 1.393 115 V CA 0.398 62.897 62.300 0.332 0.000 1.125 115 V CB -0.542 31.540 31.823 0.432 0.000 1.037 115 V HN 1.005 nan 8.190 nan 0.000 0.440 116 G N -1.073 107.544 108.800 -0.305 0.000 2.440 116 G HA2 0.394 4.344 3.960 -0.017 0.000 0.684 116 G HA3 0.394 4.344 3.960 -0.017 0.000 0.684 116 G C -0.054 174.691 174.900 -0.258 0.000 1.309 116 G CA -0.239 44.529 45.100 -0.554 0.000 0.931 116 G HN 1.128 nan 8.290 nan 0.000 0.612 117 G N -0.924 107.769 108.800 -0.178 0.000 2.574 117 G HA2 0.589 4.538 3.960 -0.017 0.000 0.248 117 G HA3 0.589 4.538 3.960 -0.017 0.000 0.248 117 G C 1.545 176.393 174.900 -0.087 0.000 1.422 117 G CA 1.066 46.105 45.100 -0.102 0.000 1.051 117 G HN 1.524 nan 8.290 nan 0.000 0.560 118 S N 0.006 115.792 115.700 0.144 0.000 2.383 118 S HA -0.207 4.253 4.470 -0.017 0.000 0.229 118 S C 2.687 177.358 174.600 0.119 0.000 1.030 118 S CA 1.997 60.335 58.200 0.230 0.000 1.002 118 S CB -0.444 62.866 63.200 0.184 0.000 0.829 118 S HN 0.760 nan 8.310 nan 0.000 0.467 119 S N 1.490 117.225 115.700 0.059 0.000 2.406 119 S HA -0.008 4.452 4.470 -0.017 0.000 0.228 119 S C 1.865 176.480 174.600 0.024 0.000 1.020 119 S CA 0.844 59.069 58.200 0.041 0.000 0.965 119 S CB -0.725 62.495 63.200 0.034 0.000 0.798 119 S HN 0.317 nan 8.310 nan 0.000 0.488 120 V N 0.652 120.549 119.914 -0.028 0.000 2.295 120 V HA -0.148 3.962 4.120 -0.017 0.000 0.246 120 V C 2.346 178.439 176.094 -0.001 0.000 1.049 120 V CA 1.731 63.993 62.300 -0.063 0.000 1.024 120 V CB -1.174 30.554 31.823 -0.158 0.000 0.648 120 V HN 0.424 nan 8.190 nan 0.000 0.447 121 Y N 0.719 121.063 120.300 0.073 0.000 2.200 121 Y HA -0.177 4.362 4.550 -0.019 0.000 0.290 121 Y C 2.530 178.409 175.900 -0.035 0.000 1.137 121 Y CA 1.596 59.731 58.100 0.058 0.000 1.163 121 Y CB -0.660 37.826 38.460 0.044 0.000 0.988 121 Y HN 0.188 nan 8.280 nan 0.000 0.518 122 K N 0.639 121.104 120.400 0.107 0.000 2.074 122 K HA -0.290 4.020 4.320 -0.017 0.000 0.209 122 K C 2.083 178.715 176.600 0.053 0.000 1.048 122 K CA 2.025 58.322 56.287 0.017 0.000 0.926 122 K CB -0.130 32.370 32.500 -0.000 0.000 0.713 122 K HN 0.411 nan 8.250 nan 0.000 0.444 123 E N -0.470 119.773 120.200 0.072 0.000 2.158 123 E HA -0.092 4.247 4.350 -0.017 0.000 0.191 123 E C 1.645 178.320 176.600 0.126 0.000 0.982 123 E CA 0.911 57.363 56.400 0.086 0.000 0.823 123 E CB -0.086 29.652 29.700 0.064 0.000 0.766 123 E HN 0.403 nan 8.360 nan 0.000 0.468 124 A N 0.464 123.358 122.820 0.123 0.000 1.968 124 A HA -0.079 4.231 4.320 -0.017 0.000 0.217 124 A C 2.109 179.820 177.584 0.211 0.000 1.169 124 A CA 1.178 53.296 52.037 0.136 0.000 0.638 124 A CB -0.412 18.664 19.000 0.126 0.000 0.812 124 A HN 0.332 nan 8.150 nan 0.000 0.446 125 M N -0.166 119.545 119.600 0.185 0.000 2.296 125 M HA -0.084 4.386 4.480 -0.017 0.000 0.265 125 M C 1.072 177.506 176.300 0.225 0.000 1.064 125 M CA 1.027 56.452 55.300 0.208 0.000 1.109 125 M CB -0.067 32.577 32.600 0.073 0.000 1.396 125 M HN 0.358 nan 8.290 nan 0.000 0.430 126 N N -1.632 117.167 118.700 0.165 0.000 2.282 126 N HA -0.007 4.723 4.740 -0.017 0.000 0.185 126 N C 0.218 175.795 175.510 0.112 0.000 1.099 126 N CA 0.164 53.285 53.050 0.119 0.000 0.878 126 N CB -0.106 38.429 38.487 0.080 0.000 0.993 126 N HN 0.380 nan 8.380 nan 0.000 0.481 127 H N 2.837 121.945 119.070 0.064 0.000 2.928 127 H HA 0.067 4.620 4.556 -0.004 0.000 0.338 127 H C -2.282 173.072 175.328 0.043 0.000 1.047 127 H CA -0.678 55.400 56.048 0.050 0.000 1.435 127 H CB 0.918 30.715 29.762 0.058 0.000 1.428 127 H HN 0.009 nan 8.280 nan 0.000 0.590 128 P HA 0.359 nan 4.420 nan 0.000 0.284 128 P C -0.187 177.055 177.300 -0.098 0.000 1.258 128 P CA 0.020 63.011 63.100 -0.182 0.000 0.824 128 P CB 1.627 33.216 31.700 -0.185 0.000 1.038 129 G N -0.032 108.759 108.800 -0.015 0.000 2.343 129 G HA2 -0.070 3.880 3.960 -0.017 0.000 0.562 129 G HA3 -0.070 3.880 3.960 -0.017 0.000 0.562 129 G C -1.461 173.495 174.900 0.093 0.000 1.269 129 G CA -0.799 44.336 45.100 0.059 0.000 1.011 129 G HN 0.825 nan 8.290 nan 0.000 0.498 130 H N -0.157 118.932 119.070 0.032 0.000 2.646 130 H HA 0.654 5.198 4.556 -0.021 0.000 0.325 130 H C -0.914 174.454 175.328 0.066 0.000 1.075 130 H CA 0.533 56.600 56.048 0.033 0.000 1.421 130 H CB 1.360 31.137 29.762 0.026 0.000 1.461 130 H HN 0.884 nan 8.280 nan 0.000 0.525 131 L N 4.865 125.931 121.223 -0.261 0.000 2.513 131 L HA 0.367 4.697 4.340 -0.017 0.000 0.261 131 L C -1.597 175.235 176.870 -0.063 0.000 0.945 131 L CA -0.592 54.227 54.840 -0.035 0.000 0.848 131 L CB 1.873 44.007 42.059 0.126 0.000 1.334 131 L HN 0.568 nan 8.230 nan 0.000 0.407 132 K N 4.868 125.286 120.400 0.029 0.000 2.203 132 K HA 0.716 5.026 4.320 -0.017 0.000 0.251 132 K C -1.478 175.227 176.600 0.174 0.000 0.944 132 K CA -0.748 55.570 56.287 0.053 0.000 0.829 132 K CB 1.955 34.469 32.500 0.024 0.000 1.125 132 K HN 0.567 nan 8.250 nan 0.000 0.430 133 L N 3.093 124.396 121.223 0.133 0.000 2.313 133 L HA 0.483 4.812 4.340 -0.017 0.000 0.283 133 L C -0.914 176.017 176.870 0.102 0.000 1.013 133 L CA -0.796 54.153 54.840 0.182 0.000 0.816 133 L CB 0.649 42.731 42.059 0.038 0.000 1.236 133 L HN 0.435 nan 8.230 nan 0.000 0.419 134 F N 2.905 122.971 119.950 0.193 0.000 2.347 134 F HA 0.451 4.967 4.527 -0.018 0.000 0.366 134 F C -0.006 175.902 175.800 0.179 0.000 1.107 134 F CA -0.674 57.462 58.000 0.226 0.000 1.058 134 F CB 1.712 40.903 39.000 0.319 0.000 1.236 134 F HN 0.036 nan 8.300 nan 0.000 0.456 135 V N 2.495 122.556 119.914 0.244 0.000 2.417 135 V HA 0.406 4.516 4.120 -0.017 0.000 0.291 135 V C -0.057 176.126 176.094 0.148 0.000 1.024 135 V CA -0.726 61.629 62.300 0.092 0.000 0.861 135 V CB 1.833 33.677 31.823 0.035 0.000 0.985 135 V HN 0.649 nan 8.190 nan 0.000 0.436 136 T N 5.737 120.337 114.554 0.076 0.000 2.738 136 T HA 0.360 4.700 4.350 -0.017 0.000 0.298 136 T C 0.113 174.720 174.700 -0.155 0.000 0.962 136 T CA -0.578 61.521 62.100 -0.002 0.000 0.972 136 T CB 0.162 69.006 68.868 -0.041 0.000 0.928 136 T HN 0.370 nan 8.240 nan 0.000 0.474 137 R N 3.390 123.804 120.500 -0.143 0.000 2.210 137 R HA 0.290 4.620 4.340 -0.017 0.000 0.338 137 R C -0.237 175.946 176.300 -0.195 0.000 1.062 137 R CA -0.716 55.300 56.100 -0.142 0.000 0.902 137 R CB 0.361 30.615 30.300 -0.075 0.000 1.050 137 R HN 0.500 nan 8.270 nan 0.000 0.461 138 I N 5.171 125.574 120.570 -0.278 0.000 2.322 138 I HA 0.145 4.305 4.170 -0.017 0.000 0.292 138 I C 0.980 177.023 176.117 -0.123 0.000 1.060 138 I CA -0.365 60.740 61.300 -0.325 0.000 1.309 138 I CB 0.514 38.097 38.000 -0.696 0.000 1.415 138 I HN 0.420 nan 8.210 nan 0.000 0.492 139 M N 7.756 127.311 119.600 -0.074 0.000 3.586 139 M HA 0.186 4.656 4.480 -0.017 0.000 0.225 139 M C -0.265 176.018 176.300 -0.029 0.000 1.428 139 M CA 0.172 55.446 55.300 -0.043 0.000 1.613 139 M CB -0.410 32.156 32.600 -0.056 0.000 1.063 139 M HN 0.518 nan 8.290 nan 0.000 0.593 140 Q N -1.501 118.290 119.800 -0.015 0.000 2.594 140 Q HA 0.384 4.714 4.340 -0.017 0.000 0.278 140 Q C -1.822 174.133 176.000 -0.076 0.000 0.961 140 Q CA -1.199 54.551 55.803 -0.089 0.000 0.844 140 Q CB 1.184 29.789 28.738 -0.221 0.000 1.475 140 Q HN 0.024 nan 8.270 nan 0.000 0.389 141 D N 0.755 121.063 120.400 -0.153 0.000 2.302 141 D HA 0.547 5.177 4.640 -0.017 0.000 0.248 141 D C -1.278 174.858 176.300 -0.273 0.000 1.094 141 D CA 0.475 54.430 54.000 -0.075 0.000 0.897 141 D CB 0.510 41.290 40.800 -0.033 0.000 1.200 141 D HN 0.257 nan 8.370 nan 0.000 0.429 142 F N 0.493 120.524 119.950 0.135 0.000 2.561 142 F HA 0.145 4.662 4.527 -0.018 0.000 0.313 142 F C 0.487 176.347 175.800 0.101 0.000 1.126 142 F CA -0.993 57.092 58.000 0.141 0.000 0.918 142 F CB 1.613 40.759 39.000 0.243 0.000 1.199 142 F HN 0.158 nan 8.300 nan 0.000 0.444 143 E N 2.330 122.678 120.200 0.248 0.000 2.493 143 E HA 0.314 4.654 4.350 -0.017 0.000 0.255 143 E C -0.852 175.814 176.600 0.111 0.000 0.999 143 E CA 0.449 56.944 56.400 0.159 0.000 0.934 143 E CB 0.503 30.273 29.700 0.117 0.000 0.940 143 E HN 0.588 nan 8.360 nan 0.000 0.473 144 S N 2.902 118.633 115.700 0.053 0.000 2.632 144 S HA 0.213 4.672 4.470 -0.017 0.000 0.289 144 S C -0.720 173.802 174.600 -0.130 0.000 1.115 144 S CA -0.724 57.384 58.200 -0.154 0.000 0.889 144 S CB 1.369 64.274 63.200 -0.492 0.000 1.116 144 S HN 0.719 nan 8.310 nan 0.000 0.486 145 D N -0.779 119.511 120.400 -0.183 0.000 2.500 145 D HA 0.202 4.832 4.640 -0.017 0.000 0.217 145 D C 0.063 176.365 176.300 0.004 0.000 1.159 145 D CA 0.007 54.011 54.000 0.007 0.000 0.828 145 D CB 0.514 41.325 40.800 0.018 0.000 1.039 145 D HN 0.337 nan 8.370 nan 0.000 0.512 146 T N -0.523 113.854 114.554 -0.294 0.000 2.952 146 T HA 0.576 4.916 4.350 -0.017 0.000 0.305 146 T C -1.942 172.507 174.700 -0.418 0.000 1.064 146 T CA -0.598 61.435 62.100 -0.112 0.000 1.008 146 T CB 0.586 69.447 68.868 -0.013 0.000 1.078 146 T HN -0.073 nan 8.240 nan 0.000 0.459 147 F N 2.768 122.796 119.950 0.131 0.000 2.561 147 F HA 0.673 5.189 4.527 -0.018 0.000 0.321 147 F C -0.268 175.653 175.800 0.202 0.000 1.065 147 F CA -1.304 56.795 58.000 0.164 0.000 0.934 147 F CB 1.219 40.285 39.000 0.110 0.000 1.215 147 F HN 0.522 nan 8.300 nan 0.000 0.471 148 F N 3.519 123.609 119.950 0.233 0.000 2.399 148 F HA 0.499 5.016 4.527 -0.017 0.000 0.342 148 F C -2.242 173.614 175.800 0.094 0.000 1.106 148 F CA -2.657 55.406 58.000 0.104 0.000 1.196 148 F CB 0.519 39.506 39.000 -0.022 0.000 1.163 148 F HN 0.201 nan 8.300 nan 0.000 0.547 149 P HA 0.032 nan 4.420 nan 0.000 0.271 149 P C -1.275 175.805 177.300 -0.368 0.000 1.218 149 P CA -0.297 62.546 63.100 -0.428 0.000 0.780 149 P CB 0.412 31.833 31.700 -0.465 0.000 0.901 150 E N 2.571 122.674 120.200 -0.162 0.000 2.529 150 E HA -0.020 4.320 4.350 -0.017 0.000 0.259 150 E C -0.713 175.813 176.600 -0.123 0.000 0.966 150 E CA -0.002 56.346 56.400 -0.087 0.000 0.937 150 E CB -0.060 29.610 29.700 -0.051 0.000 0.923 150 E HN 0.281 nan 8.360 nan 0.000 0.468 151 I N 4.305 124.809 120.570 -0.109 0.000 2.352 151 I HA 0.039 4.199 4.170 -0.017 0.000 0.290 151 I C 0.231 176.322 176.117 -0.043 0.000 1.036 151 I CA -0.388 60.797 61.300 -0.191 0.000 1.336 151 I CB 0.825 38.599 38.000 -0.376 0.000 1.407 151 I HN 0.554 nan 8.210 nan 0.000 0.497 152 D N 7.255 127.694 120.400 0.066 0.000 2.352 152 D HA 0.114 4.744 4.640 -0.017 0.000 0.245 152 D C 0.799 177.214 176.300 0.192 0.000 1.224 152 D CA 0.023 54.099 54.000 0.127 0.000 0.879 152 D CB 0.985 41.871 40.800 0.144 0.000 1.057 152 D HN 0.449 nan 8.370 nan 0.000 0.491 153 L N 3.030 124.331 121.223 0.130 0.000 2.552 153 L HA 0.014 4.344 4.340 -0.017 0.000 0.227 153 L C 1.885 178.821 176.870 0.109 0.000 1.146 153 L CA 0.394 55.322 54.840 0.148 0.000 0.858 153 L CB -0.045 42.092 42.059 0.130 0.000 0.969 153 L HN 0.389 nan 8.230 nan 0.000 0.451 154 E N 0.506 120.754 120.200 0.080 0.000 2.371 154 E HA -0.085 4.255 4.350 -0.017 0.000 0.194 154 E C 1.562 178.173 176.600 0.020 0.000 1.012 154 E CA 0.626 57.052 56.400 0.045 0.000 0.860 154 E CB 0.318 30.035 29.700 0.029 0.000 0.811 154 E HN 0.548 nan 8.360 nan 0.000 0.502 155 K N -0.362 120.044 120.400 0.010 0.000 2.287 155 K HA 0.089 4.398 4.320 -0.017 0.000 0.199 155 K C 0.109 176.559 176.600 -0.251 0.000 1.061 155 K CA 0.223 56.429 56.287 -0.135 0.000 0.976 155 K CB 0.423 32.781 32.500 -0.237 0.000 0.898 155 K HN -0.033 nan 8.250 nan 0.000 0.492 156 Y N 2.071 122.401 120.300 0.051 0.000 2.326 156 Y HA 0.216 4.764 4.550 -0.004 0.000 0.337 156 Y C 0.047 176.047 175.900 0.166 0.000 1.023 156 Y CA -0.781 57.381 58.100 0.103 0.000 1.143 156 Y CB 0.894 39.411 38.460 0.096 0.000 1.183 156 Y HN -0.341 nan 8.280 nan 0.000 0.485 157 K N 3.639 124.190 120.400 0.251 0.000 2.206 157 K HA 0.311 4.621 4.320 -0.017 0.000 0.264 157 K C -0.957 175.705 176.600 0.104 0.000 0.967 157 K CA -1.092 55.292 56.287 0.161 0.000 0.844 157 K CB 2.274 34.811 32.500 0.061 0.000 1.099 157 K HN 0.550 nan 8.250 nan 0.000 0.441 158 L N 4.146 125.348 121.223 -0.035 0.000 2.410 158 L HA 0.170 4.500 4.340 -0.017 0.000 0.273 158 L C -0.459 176.275 176.870 -0.226 0.000 1.144 158 L CA 0.160 54.752 54.840 -0.413 0.000 0.863 158 L CB 0.024 41.867 42.059 -0.361 0.000 1.140 158 L HN 0.464 nan 8.230 nan 0.000 0.463 159 L N 7.479 128.570 121.223 -0.220 0.000 2.395 159 L HA 0.304 4.633 4.340 -0.017 0.000 0.269 159 L C -1.056 175.768 176.870 -0.076 0.000 1.133 159 L CA -1.469 53.317 54.840 -0.089 0.000 0.812 159 L CB 0.356 42.400 42.059 -0.026 0.000 1.125 159 L HN 0.579 nan 8.230 nan 0.000 0.452 160 P HA -0.024 nan 4.420 nan 0.000 0.231 160 P C -0.464 176.840 177.300 0.006 0.000 1.168 160 P CA 0.673 63.763 63.100 -0.017 0.000 0.779 160 P CB 0.303 31.999 31.700 -0.007 0.000 0.844 161 E N -2.592 117.630 120.200 0.036 0.000 2.409 161 E HA 0.382 4.721 4.350 -0.017 0.000 0.280 161 E C -1.892 174.797 176.600 0.148 0.000 1.079 161 E CA -0.952 55.490 56.400 0.069 0.000 0.840 161 E CB 0.903 30.623 29.700 0.034 0.000 1.309 161 E HN -0.134 nan 8.360 nan 0.000 0.447 162 Y N 0.911 121.228 120.300 0.029 0.000 2.442 162 Y HA 0.342 4.882 4.550 -0.017 0.000 0.330 162 Y C -2.645 173.308 175.900 0.087 0.000 1.100 162 Y CA -1.734 56.401 58.100 0.059 0.000 1.034 162 Y CB 2.222 40.720 38.460 0.064 0.000 1.285 162 Y HN 0.402 nan 8.280 nan 0.000 0.440 163 P HA 0.171 nan 4.420 nan 0.000 0.263 163 P C 0.650 177.983 177.300 0.055 0.000 1.195 163 P CA 1.815 64.831 63.100 -0.139 0.000 0.762 163 P CB 0.760 32.314 31.700 -0.243 0.000 0.799 164 G N 1.894 110.744 108.800 0.084 0.000 2.199 164 G HA2 -0.205 3.744 3.960 -0.017 0.000 0.254 164 G HA3 -0.205 3.744 3.960 -0.017 0.000 0.254 164 G C -0.088 174.925 174.900 0.187 0.000 0.982 164 G CA -0.022 45.153 45.100 0.125 0.000 0.632 164 G HN 0.566 nan 8.290 nan 0.000 0.529 165 V N 2.065 122.122 119.914 0.238 0.000 2.357 165 V HA 0.603 4.713 4.120 -0.017 0.000 0.284 165 V C 0.560 176.760 176.094 0.176 0.000 1.018 165 V CA -1.012 61.436 62.300 0.247 0.000 0.841 165 V CB 1.507 33.555 31.823 0.375 0.000 0.991 165 V HN 0.271 nan 8.190 nan 0.000 0.437 166 L N 3.669 124.987 121.223 0.158 0.000 2.490 166 L HA 0.151 4.480 4.340 -0.017 0.000 0.274 166 L C 1.473 178.450 176.870 0.178 0.000 1.201 166 L CA 1.011 55.950 54.840 0.166 0.000 0.869 166 L CB 0.972 43.167 42.059 0.227 0.000 1.123 166 L HN 0.723 nan 8.230 nan 0.000 0.484 167 S N -0.131 115.627 115.700 0.097 0.000 2.483 167 S HA 0.033 4.493 4.470 -0.017 0.000 0.221 167 S C 0.286 174.889 174.600 0.006 0.000 1.030 167 S CA -0.180 58.052 58.200 0.054 0.000 0.925 167 S CB -0.021 63.202 63.200 0.039 0.000 0.795 167 S HN 0.863 nan 8.310 nan 0.000 0.511 168 D N 1.299 121.693 120.400 -0.009 0.000 2.344 168 D HA 0.130 4.760 4.640 -0.017 0.000 0.244 168 D C -0.027 176.192 176.300 -0.136 0.000 1.134 168 D CA -0.307 53.657 54.000 -0.060 0.000 0.930 168 D CB 0.676 41.442 40.800 -0.056 0.000 1.175 168 D HN -0.079 nan 8.370 nan 0.000 0.437 169 V N 1.535 121.353 119.914 -0.161 0.000 2.529 169 V HA -0.013 4.096 4.120 -0.017 0.000 0.292 169 V C 0.691 176.593 176.094 -0.321 0.000 1.028 169 V CA -0.014 62.142 62.300 -0.241 0.000 1.074 169 V CB 0.462 32.176 31.823 -0.183 0.000 0.958 169 V HN 0.433 nan 8.190 nan 0.000 0.481 170 Q N 3.632 123.095 119.800 -0.561 0.000 2.240 170 Q HA 0.686 5.015 4.340 -0.017 0.000 0.260 170 Q C -0.501 175.108 176.000 -0.651 0.000 1.018 170 Q CA -0.633 54.755 55.803 -0.691 0.000 0.898 170 Q CB 2.577 30.589 28.738 -1.211 0.000 1.301 170 Q HN 0.824 nan 8.270 nan 0.000 0.469 171 E N 0.354 120.296 120.200 -0.430 0.000 2.321 171 E HA 0.358 4.697 4.350 -0.017 0.000 0.278 171 E C -1.808 174.756 176.600 -0.059 0.000 0.902 171 E CA -0.219 56.056 56.400 -0.208 0.000 0.758 171 E CB 1.939 31.568 29.700 -0.118 0.000 1.213 171 E HN 0.597 nan 8.360 nan 0.000 0.426 172 E N 3.903 124.141 120.200 0.065 0.000 2.321 172 E HA 0.252 4.592 4.350 -0.017 0.000 0.281 172 E C -1.064 175.595 176.600 0.098 0.000 0.910 172 E CA -0.524 55.941 56.400 0.107 0.000 0.770 172 E CB 1.017 30.836 29.700 0.197 0.000 1.225 172 E HN 0.548 nan 8.360 nan 0.000 0.417 173 K N 2.697 123.144 120.400 0.078 0.000 3.016 173 K HA -0.260 4.050 4.320 -0.017 0.000 0.262 173 K C 0.625 177.271 176.600 0.077 0.000 1.043 173 K CA 0.789 57.123 56.287 0.079 0.000 0.761 173 K CB -1.796 30.762 32.500 0.098 0.000 1.230 173 K HN 1.108 nan 8.250 nan 0.000 0.485 174 G N -0.039 108.794 108.800 0.056 0.000 2.153 174 G HA2 -0.302 3.648 3.960 -0.017 0.000 0.252 174 G HA3 -0.302 3.648 3.960 -0.017 0.000 0.252 174 G C 0.101 175.031 174.900 0.051 0.000 0.994 174 G CA 0.538 45.663 45.100 0.042 0.000 0.698 174 G HN 0.418 nan 8.290 nan 0.000 0.521 175 I N 0.167 120.781 120.570 0.073 0.000 2.404 175 I HA 0.400 4.560 4.170 -0.017 0.000 0.293 175 I C 0.363 176.519 176.117 0.064 0.000 0.992 175 I CA -0.795 60.557 61.300 0.087 0.000 1.149 175 I CB 1.693 39.773 38.000 0.132 0.000 1.315 175 I HN -0.080 nan 8.210 nan 0.000 0.446 176 K N 6.159 126.564 120.400 0.008 0.000 2.143 176 K HA 0.573 4.883 4.320 -0.017 0.000 0.272 176 K C -1.350 175.230 176.600 -0.034 0.000 1.001 176 K CA -0.527 55.711 56.287 -0.080 0.000 0.915 176 K CB 1.456 33.895 32.500 -0.101 0.000 1.047 176 K HN 0.514 nan 8.250 nan 0.000 0.458 177 Y N -0.752 119.382 120.300 -0.277 0.000 2.609 177 Y HA 0.507 5.046 4.550 -0.018 0.000 0.336 177 Y C -1.405 174.220 175.900 -0.458 0.000 1.129 177 Y CA -1.429 56.441 58.100 -0.383 0.000 1.040 177 Y CB 1.266 39.427 38.460 -0.497 0.000 1.310 177 Y HN 0.481 nan 8.280 nan 0.000 0.460 178 K N 1.064 121.277 120.400 -0.312 0.000 2.508 178 K HA 0.661 4.971 4.320 -0.017 0.000 0.260 178 K C -2.131 174.234 176.600 -0.391 0.000 0.949 178 K CA -0.750 55.292 56.287 -0.409 0.000 0.834 178 K CB 2.231 34.602 32.500 -0.215 0.000 1.365 178 K HN 0.507 nan 8.250 nan 0.000 0.437 179 F N 1.306 121.198 119.950 -0.096 0.000 2.410 179 F HA 0.367 4.883 4.527 -0.018 0.000 0.349 179 F C 0.064 175.830 175.800 -0.056 0.000 1.117 179 F CA -0.388 57.546 58.000 -0.110 0.000 1.104 179 F CB 1.436 40.301 39.000 -0.224 0.000 1.122 179 F HN 0.452 nan 8.300 nan 0.000 0.483 180 E N 1.981 122.274 120.200 0.156 0.000 2.266 180 E HA 0.659 4.999 4.350 -0.017 0.000 0.268 180 E C -1.429 175.121 176.600 -0.084 0.000 0.879 180 E CA -1.003 55.396 56.400 -0.002 0.000 0.762 180 E CB 3.052 32.746 29.700 -0.010 0.000 1.199 180 E HN 0.265 nan 8.360 nan 0.000 0.422 181 V N 2.917 122.656 119.914 -0.292 0.000 2.487 181 V HA 0.380 4.490 4.120 -0.017 0.000 0.298 181 V C -1.252 174.569 176.094 -0.455 0.000 1.028 181 V CA -0.816 61.200 62.300 -0.473 0.000 0.860 181 V CB 0.530 31.955 31.823 -0.663 0.000 0.991 181 V HN 0.571 nan 8.190 nan 0.000 0.427 182 Y N 2.054 122.217 120.300 -0.229 0.000 2.468 182 Y HA 0.684 5.222 4.550 -0.019 0.000 0.342 182 Y C 0.152 176.037 175.900 -0.025 0.000 1.021 182 Y CA -0.828 57.240 58.100 -0.053 0.000 1.079 182 Y CB 2.013 40.495 38.460 0.037 0.000 1.226 182 Y HN 0.668 nan 8.280 nan 0.000 0.460 183 E N 2.663 122.976 120.200 0.187 0.000 2.293 183 E HA 0.460 4.800 4.350 -0.017 0.000 0.270 183 E C -1.604 174.997 176.600 0.001 0.000 0.879 183 E CA -0.987 55.445 56.400 0.054 0.000 0.756 183 E CB 1.956 31.642 29.700 -0.023 0.000 1.208 183 E HN 0.654 nan 8.360 nan 0.000 0.428 184 K N 2.984 123.278 120.400 -0.176 0.000 2.350 184 K HA 0.477 4.786 4.320 -0.017 0.000 0.241 184 K C -1.473 174.965 176.600 -0.270 0.000 0.994 184 K CA -0.741 55.325 56.287 -0.367 0.000 0.839 184 K CB 1.757 33.831 32.500 -0.711 0.000 1.244 184 K HN 0.529 nan 8.250 nan 0.000 0.443 185 N N 1.830 120.428 118.700 -0.171 0.000 2.752 185 N HA 0.118 4.847 4.740 -0.017 0.000 0.268 185 N C -2.331 173.148 175.510 -0.052 0.000 1.190 185 N CA -0.414 52.612 53.050 -0.041 0.000 0.897 185 N CB 0.897 39.428 38.487 0.073 0.000 1.515 185 N HN 0.830 nan 8.380 nan 0.000 0.567 186 D N 0.000 120.372 120.400 -0.046 0.000 6.856 186 D HA 0.000 4.630 4.640 -0.017 0.000 0.175 186 D CA 0.000 53.971 54.000 -0.048 0.000 0.868 186 D CB 0.000 40.753 40.800 -0.079 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683