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 156l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFANSLAM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.766 176.300 -0.889 0.000 1.140 1 M CA 0.000 54.791 55.300 -0.849 0.000 0.988 1 M CB 0.000 31.720 32.600 -1.467 0.000 1.302 2 N N 1.957 120.214 118.700 -0.738 0.000 3.039 2 N HA 0.470 5.209 4.740 -0.001 0.000 0.257 2 N C -0.107 175.232 175.510 -0.286 0.000 1.497 2 N CA -0.642 52.183 53.050 -0.376 0.000 0.861 2 N CB 0.219 38.660 38.487 -0.077 0.000 1.479 2 N HN 0.610 nan 8.380 nan 0.000 0.547 3 I N -0.258 120.262 120.570 -0.083 0.000 2.194 3 I HA -0.072 4.097 4.170 -0.001 0.000 0.246 3 I C 1.169 177.116 176.117 -0.284 0.000 1.093 3 I CA 1.479 62.668 61.300 -0.186 0.000 1.355 3 I CB -0.589 37.265 38.000 -0.244 0.000 1.046 3 I HN 0.597 nan 8.210 nan 0.000 0.413 4 F N 0.882 120.749 119.950 -0.138 0.000 2.102 4 F HA -0.165 4.362 4.527 -0.001 0.000 0.298 4 F C 2.544 178.382 175.800 0.063 0.000 1.105 4 F CA 1.881 59.847 58.000 -0.058 0.000 1.239 4 F CB -0.818 38.118 39.000 -0.106 0.000 0.991 4 F HN 0.102 nan 8.300 nan 0.000 0.474 5 E N -0.152 120.107 120.200 0.098 0.000 2.106 5 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 5 E C 2.203 178.738 176.600 -0.108 0.000 0.984 5 E CA 1.215 57.605 56.400 -0.017 0.000 0.806 5 E CB -0.270 29.343 29.700 -0.146 0.000 0.750 5 E HN 0.427 nan 8.360 nan 0.000 0.458 6 M N 0.692 120.145 119.600 -0.246 0.000 2.086 6 M HA -0.176 4.304 4.480 -0.001 0.000 0.261 6 M C 2.077 178.267 176.300 -0.183 0.000 1.067 6 M CA 1.510 56.574 55.300 -0.393 0.000 1.116 6 M CB 0.006 32.316 32.600 -0.484 0.000 1.348 6 M HN 0.118 nan 8.290 nan 0.000 0.407 7 L N -0.167 120.983 121.223 -0.122 0.000 2.141 7 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 7 L C 2.618 179.427 176.870 -0.102 0.000 1.094 7 L CA 1.036 55.804 54.840 -0.120 0.000 0.763 7 L CB -0.560 41.352 42.059 -0.245 0.000 0.908 7 L HN 0.356 nan 8.230 nan 0.000 0.437 8 R N 0.728 121.204 120.500 -0.039 0.000 2.096 8 R HA -0.152 4.188 4.340 -0.001 0.000 0.235 8 R C 2.049 178.318 176.300 -0.051 0.000 1.127 8 R CA 1.559 57.592 56.100 -0.111 0.000 0.968 8 R CB -0.347 29.938 30.300 -0.025 0.000 0.861 8 R HN 0.267 nan 8.270 nan 0.000 0.440 9 I N 0.365 120.941 120.570 0.010 0.000 2.286 9 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 9 I C 1.452 177.620 176.117 0.085 0.000 1.104 9 I CA 1.383 62.724 61.300 0.068 0.000 1.397 9 I CB -0.223 37.878 38.000 0.168 0.000 1.072 9 I HN 0.190 nan 8.210 nan 0.000 0.417 10 D N 0.409 120.879 120.400 0.117 0.000 2.178 10 D HA -0.130 4.509 4.640 -0.001 0.000 0.202 10 D C 2.053 178.399 176.300 0.077 0.000 0.974 10 D CA 1.082 55.157 54.000 0.124 0.000 0.841 10 D CB -0.023 40.880 40.800 0.172 0.000 0.953 10 D HN 0.355 nan 8.370 nan 0.000 0.478 11 E N -0.067 120.151 120.200 0.030 0.000 2.307 11 E HA 0.227 4.576 4.350 -0.001 0.000 0.195 11 E C 1.413 178.014 176.600 0.002 0.000 0.975 11 E CA 0.522 56.952 56.400 0.050 0.000 0.878 11 E CB 0.768 30.503 29.700 0.059 0.000 0.845 11 E HN 0.184 nan 8.360 nan 0.000 0.488 12 G N 1.662 110.432 108.800 -0.050 0.000 2.693 12 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.226 12 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.226 12 G C -0.935 173.904 174.900 -0.101 0.000 1.354 12 G CA -0.117 44.937 45.100 -0.077 0.000 0.873 12 G HN 0.205 nan 8.290 nan 0.000 0.562 13 L N -0.451 120.709 121.223 -0.104 0.000 2.470 13 L HA 0.896 5.235 4.340 -0.001 0.000 0.268 13 L C -0.284 176.531 176.870 -0.092 0.000 0.964 13 L CA -0.623 54.168 54.840 -0.082 0.000 0.839 13 L CB 1.899 43.916 42.059 -0.069 0.000 1.276 13 L HN 0.871 nan 8.230 nan 0.000 0.403 14 R N 5.021 125.488 120.500 -0.055 0.000 2.574 14 R HA 0.512 4.851 4.340 -0.001 0.000 0.288 14 R C -0.099 176.246 176.300 0.074 0.000 1.004 14 R CA -0.705 55.360 56.100 -0.058 0.000 0.895 14 R CB 1.953 32.079 30.300 -0.290 0.000 1.191 14 R HN 0.735 nan 8.270 nan 0.000 0.444 15 L N 1.689 122.946 121.223 0.056 0.000 2.607 15 L HA 0.205 4.544 4.340 -0.001 0.000 0.228 15 L C 0.154 177.078 176.870 0.091 0.000 1.123 15 L CA 0.640 55.523 54.840 0.071 0.000 0.890 15 L CB -0.099 41.983 42.059 0.039 0.000 1.103 15 L HN 0.321 nan 8.230 nan 0.000 0.468 16 K N 0.648 121.121 120.400 0.123 0.000 2.328 16 K HA 0.492 4.811 4.320 -0.001 0.000 0.246 16 K C -0.344 176.392 176.600 0.226 0.000 0.955 16 K CA -1.033 55.334 56.287 0.133 0.000 0.817 16 K CB 2.530 35.093 32.500 0.104 0.000 1.208 16 K HN -0.130 nan 8.250 nan 0.000 0.432 17 I N 2.755 123.421 120.570 0.160 0.000 2.845 17 I HA -0.143 4.026 4.170 -0.001 0.000 0.296 17 I C -0.240 176.041 176.117 0.274 0.000 1.216 17 I CA 0.603 61.997 61.300 0.157 0.000 1.438 17 I CB -0.469 37.560 38.000 0.048 0.000 1.342 17 I HN 0.601 nan 8.210 nan 0.000 0.577 18 Y N 4.189 124.596 120.300 0.178 0.000 2.655 18 Y HA 0.598 5.147 4.550 -0.001 0.000 0.336 18 Y C -1.167 174.831 175.900 0.164 0.000 1.154 18 Y CA -1.618 56.574 58.100 0.154 0.000 1.055 18 Y CB 0.876 39.389 38.460 0.089 0.000 1.295 18 Y HN 0.266 nan 8.280 nan 0.000 0.465 19 K N 2.328 122.817 120.400 0.148 0.000 2.156 19 K HA 0.205 4.524 4.320 -0.001 0.000 0.271 19 K C -0.751 175.878 176.600 0.049 0.000 0.995 19 K CA -0.749 55.503 56.287 -0.059 0.000 0.890 19 K CB 1.096 33.517 32.500 -0.132 0.000 1.073 19 K HN 0.861 nan 8.250 nan 0.000 0.454 20 D N 0.638 120.999 120.400 -0.065 0.000 2.398 20 D HA -0.081 4.558 4.640 -0.001 0.000 0.264 20 D C 1.132 177.433 176.300 0.002 0.000 1.263 20 D CA -0.154 53.880 54.000 0.055 0.000 1.037 20 D CB 0.026 40.856 40.800 0.050 0.000 1.101 20 D HN 0.560 nan 8.370 nan 0.000 0.551 21 T N -3.146 111.423 114.554 0.025 0.000 3.007 21 T HA -0.105 4.244 4.350 -0.001 0.000 0.270 21 T C 0.958 175.601 174.700 -0.096 0.000 1.107 21 T CA 0.822 62.914 62.100 -0.014 0.000 1.118 21 T CB -0.220 68.661 68.868 0.020 0.000 0.889 21 T HN 0.411 nan 8.240 nan 0.000 0.506 22 E N 0.746 120.829 120.200 -0.196 0.000 2.474 22 E HA 0.263 4.612 4.350 -0.001 0.000 0.195 22 E C 1.520 177.727 176.600 -0.655 0.000 1.039 22 E CA 0.480 56.637 56.400 -0.404 0.000 0.881 22 E CB 0.280 29.681 29.700 -0.497 0.000 0.970 22 E HN 0.714 nan 8.360 nan 0.000 0.486 23 G N 1.359 109.879 108.800 -0.467 0.000 2.132 23 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.234 23 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.234 23 G C -0.341 174.280 174.900 -0.464 0.000 0.989 23 G CA -0.042 44.813 45.100 -0.408 0.000 0.676 23 G HN 0.132 nan 8.290 nan 0.000 0.522 24 Y N -0.503 119.670 120.300 -0.212 0.000 2.387 24 Y HA 0.648 5.197 4.550 -0.001 0.000 0.330 24 Y C 0.673 176.396 175.900 -0.294 0.000 1.133 24 Y CA -2.197 55.744 58.100 -0.265 0.000 1.152 24 Y CB 0.529 38.907 38.460 -0.137 0.000 1.215 24 Y HN 0.150 nan 8.280 nan 0.000 0.466 25 Y N 1.416 121.764 120.300 0.080 0.000 2.632 25 Y HA 0.253 4.803 4.550 -0.001 0.000 0.329 25 Y C 0.651 176.463 175.900 -0.146 0.000 1.174 25 Y CA 0.197 58.260 58.100 -0.061 0.000 1.469 25 Y CB 0.051 38.497 38.460 -0.023 0.000 1.242 25 Y HN 0.522 nan 8.280 nan 0.000 0.540 26 T N 4.450 118.895 114.554 -0.181 0.000 2.841 26 T HA 0.727 5.076 4.350 -0.001 0.000 0.296 26 T C -1.257 173.208 174.700 -0.391 0.000 1.166 26 T CA -0.701 61.189 62.100 -0.350 0.000 1.007 26 T CB 2.143 70.629 68.868 -0.636 0.000 1.253 26 T HN 0.485 nan 8.240 nan 0.000 0.511 27 I N -0.536 120.003 120.570 -0.052 0.000 3.093 27 I HA 0.604 4.774 4.170 -0.001 0.000 0.308 27 I C 0.541 176.855 176.117 0.329 0.000 1.303 27 I CA 0.447 61.871 61.300 0.206 0.000 0.975 27 I CB 1.646 39.742 38.000 0.160 0.000 1.286 27 I HN 0.923 nan 8.210 nan 0.000 0.459 28 G N 4.119 113.105 108.800 0.309 0.000 2.531 28 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.274 28 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.274 28 G C -0.107 174.894 174.900 0.168 0.000 1.159 28 G CA 0.318 45.534 45.100 0.193 0.000 0.969 28 G HN 0.763 nan 8.290 nan 0.000 0.554 29 I N 2.724 123.351 120.570 0.095 0.000 2.448 29 I HA 0.481 4.650 4.170 -0.001 0.000 0.284 29 I C 1.379 177.605 176.117 0.182 0.000 1.135 29 I CA 0.844 62.114 61.300 -0.051 0.000 1.207 29 I CB 0.258 37.913 38.000 -0.576 0.000 1.548 29 I HN 1.829 nan 8.210 nan 0.000 0.543 30 G N 2.651 111.633 108.800 0.304 0.000 2.176 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.252 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.252 30 G C 0.194 175.245 174.900 0.253 0.000 1.024 30 G CA -0.031 45.290 45.100 0.369 0.000 0.755 30 G HN 0.726 nan 8.290 nan 0.000 0.507 31 H N -0.201 118.963 119.070 0.156 0.000 3.004 31 H HA 0.502 5.058 4.556 -0.001 0.000 0.267 31 H C 0.754 176.081 175.328 -0.003 0.000 1.165 31 H CA -0.696 55.388 56.048 0.059 0.000 1.450 31 H CB 0.277 30.094 29.762 0.092 0.000 1.488 31 H HN 0.382 nan 8.280 nan 0.000 0.478 32 L N 5.499 126.450 121.223 -0.453 0.000 2.455 32 L HA 0.049 4.389 4.340 -0.001 0.000 0.272 32 L C -0.099 176.589 176.870 -0.303 0.000 1.174 32 L CA 0.495 55.161 54.840 -0.290 0.000 0.869 32 L CB 0.307 42.224 42.059 -0.236 0.000 1.130 32 L HN 0.850 nan 8.230 nan 0.000 0.474 33 L N 2.958 124.126 121.223 -0.092 0.000 2.200 33 L HA 0.262 4.602 4.340 -0.001 0.000 0.200 33 L C 0.797 177.651 176.870 -0.027 0.000 1.072 33 L CA 0.733 55.570 54.840 -0.004 0.000 0.787 33 L CB -0.033 42.069 42.059 0.072 0.000 0.957 33 L HN 0.798 nan 8.230 nan 0.000 0.459 34 T N -1.869 112.674 114.554 -0.019 0.000 2.827 34 T HA 0.207 4.557 4.350 -0.001 0.000 0.328 34 T C -0.543 174.086 174.700 -0.117 0.000 1.598 34 T CA -0.632 61.437 62.100 -0.052 0.000 1.043 34 T CB 1.508 70.388 68.868 0.020 0.000 1.447 34 T HN -0.008 nan 8.240 nan 0.000 0.491 35 K N 1.003 121.240 120.400 -0.272 0.000 2.374 35 K HA 0.236 4.555 4.320 -0.001 0.000 0.196 35 K C 0.831 177.358 176.600 -0.122 0.000 1.023 35 K CA -0.098 55.867 56.287 -0.537 0.000 1.103 35 K CB 0.447 32.447 32.500 -0.835 0.000 0.848 35 K HN 0.430 nan 8.250 nan 0.000 0.528 36 S N 1.712 117.406 115.700 -0.010 0.000 2.564 36 S HA 0.114 4.584 4.470 -0.001 0.000 0.278 36 S C -1.888 172.818 174.600 0.177 0.000 1.333 36 S CA -1.361 56.881 58.200 0.070 0.000 1.048 36 S CB 0.733 63.967 63.200 0.056 0.000 0.900 36 S HN -0.086 nan 8.310 nan 0.000 0.505 37 P HA 0.084 nan 4.420 nan 0.000 0.237 37 P C -0.099 177.377 177.300 0.293 0.000 1.178 37 P CA 0.330 63.541 63.100 0.186 0.000 0.766 37 P CB 0.099 31.865 31.700 0.110 0.000 0.876 38 S N 0.176 116.015 115.700 0.232 0.000 2.438 38 S HA 0.199 4.668 4.470 -0.001 0.000 0.293 38 S C 0.978 175.584 174.600 0.009 0.000 1.141 38 S CA -0.690 57.593 58.200 0.137 0.000 1.080 38 S CB 0.196 63.431 63.200 0.058 0.000 0.978 38 S HN -0.141 nan 8.310 nan 0.000 0.479 39 L N 5.930 127.079 121.223 -0.123 0.000 2.191 39 L HA 0.025 4.364 4.340 -0.001 0.000 0.212 39 L C 1.801 178.500 176.870 -0.285 0.000 1.103 39 L CA 1.781 56.343 54.840 -0.464 0.000 0.769 39 L CB -0.792 41.094 42.059 -0.289 0.000 0.908 39 L HN 0.696 nan 8.230 nan 0.000 0.438 40 N N -0.005 118.613 118.700 -0.137 0.000 2.171 40 N HA -0.072 4.667 4.740 -0.001 0.000 0.184 40 N C 1.847 177.308 175.510 -0.081 0.000 1.021 40 N CA 1.357 54.352 53.050 -0.091 0.000 0.854 40 N CB -0.267 38.192 38.487 -0.047 0.000 0.994 40 N HN 0.471 nan 8.380 nan 0.000 0.426 41 A N 1.446 124.229 122.820 -0.062 0.000 1.908 41 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 41 A C 2.401 179.951 177.584 -0.057 0.000 1.181 41 A CA 2.064 54.079 52.037 -0.037 0.000 0.627 41 A CB -0.784 18.215 19.000 -0.002 0.000 0.818 41 A HN 0.333 nan 8.150 nan 0.000 0.445 42 A N -0.555 122.192 122.820 -0.122 0.000 1.902 42 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 42 A C 2.091 179.611 177.584 -0.108 0.000 1.181 42 A CA 1.994 53.951 52.037 -0.134 0.000 0.623 42 A CB -0.389 18.390 19.000 -0.367 0.000 0.818 42 A HN 0.495 nan 8.150 nan 0.000 0.443 43 K N -0.223 120.098 120.400 -0.132 0.000 2.148 43 K HA -0.090 4.230 4.320 -0.001 0.000 0.204 43 K C 2.410 178.983 176.600 -0.045 0.000 1.050 43 K CA 1.314 57.552 56.287 -0.082 0.000 0.942 43 K CB -0.154 32.299 32.500 -0.079 0.000 0.724 43 K HN 0.505 nan 8.250 nan 0.000 0.446 44 S N 0.607 116.281 115.700 -0.043 0.000 2.371 44 S HA -0.115 4.354 4.470 -0.001 0.000 0.224 44 S C 1.743 176.336 174.600 -0.012 0.000 1.029 44 S CA 0.956 59.142 58.200 -0.024 0.000 0.978 44 S CB -0.099 63.089 63.200 -0.021 0.000 0.833 44 S HN 0.178 nan 8.310 nan 0.000 0.466 45 E N 0.896 121.091 120.200 -0.008 0.000 2.106 45 E HA -0.074 4.275 4.350 -0.001 0.000 0.192 45 E C 2.044 178.658 176.600 0.023 0.000 0.984 45 E CA 0.771 57.178 56.400 0.012 0.000 0.806 45 E CB -0.534 29.179 29.700 0.022 0.000 0.750 45 E HN 0.502 nan 8.360 nan 0.000 0.458 46 L N 1.886 123.117 121.223 0.013 0.000 2.017 46 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 46 L C 1.522 178.394 176.870 0.002 0.000 1.073 46 L CA 1.907 56.757 54.840 0.017 0.000 0.745 46 L CB -0.462 41.602 42.059 0.008 0.000 0.894 46 L HN -0.096 nan 8.230 nan 0.000 0.432 47 D N -0.318 120.080 120.400 -0.004 0.000 2.144 47 D HA -0.233 4.407 4.640 -0.001 0.000 0.199 47 D C 2.102 178.400 176.300 -0.004 0.000 0.984 47 D CA 1.405 55.401 54.000 -0.006 0.000 0.834 47 D CB -0.093 40.702 40.800 -0.008 0.000 0.955 47 D HN 0.450 nan 8.370 nan 0.000 0.465 48 K N 0.775 121.175 120.400 -0.000 0.000 2.097 48 K HA -0.076 4.243 4.320 -0.001 0.000 0.206 48 K C 1.962 178.563 176.600 0.002 0.000 1.049 48 K CA 1.289 57.578 56.287 0.002 0.000 0.933 48 K CB 0.000 32.504 32.500 0.006 0.000 0.717 48 K HN 0.019 nan 8.250 nan 0.000 0.442 49 A N 0.997 123.818 122.820 0.003 0.000 1.929 49 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 49 A C 1.931 179.495 177.584 -0.033 0.000 1.176 49 A CA 1.085 53.114 52.037 -0.015 0.000 0.628 49 A CB -0.252 18.732 19.000 -0.028 0.000 0.816 49 A HN 0.310 nan 8.150 nan 0.000 0.444 50 I N -1.507 119.047 120.570 -0.026 0.000 3.035 50 I HA 0.130 4.299 4.170 -0.001 0.000 0.271 50 I C 1.692 177.802 176.117 -0.012 0.000 1.190 50 I CA 1.315 62.602 61.300 -0.022 0.000 1.472 50 I CB -1.472 36.518 38.000 -0.017 0.000 1.116 50 I HN 0.511 nan 8.210 nan 0.000 0.443 51 G N 3.045 111.840 108.800 -0.009 0.000 2.165 51 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.226 51 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.226 51 G C 0.309 175.206 174.900 -0.004 0.000 1.035 51 G CA 0.438 45.535 45.100 -0.005 0.000 0.744 51 G HN 0.632 nan 8.290 nan 0.000 0.501 52 R N -2.083 118.415 120.500 -0.005 0.000 2.752 52 R HA 0.415 4.754 4.340 -0.001 0.000 0.277 52 R C -1.327 174.971 176.300 -0.004 0.000 1.024 52 R CA -0.876 55.221 56.100 -0.004 0.000 0.866 52 R CB 0.022 30.320 30.300 -0.003 0.000 1.278 52 R HN 0.028 nan 8.270 nan 0.000 0.473 53 N N 0.718 119.416 118.700 -0.004 0.000 2.448 53 N HA 0.056 4.795 4.740 -0.001 0.000 0.250 53 N C 0.689 176.197 175.510 -0.003 0.000 1.136 53 N CA 0.375 53.422 53.050 -0.005 0.000 0.953 53 N CB 1.277 39.761 38.487 -0.004 0.000 1.251 53 N HN 0.640 nan 8.380 nan 0.000 0.502 54 T N -0.028 114.524 114.554 -0.004 0.000 3.009 54 T HA 0.022 4.371 4.350 -0.001 0.000 0.258 54 T C 0.917 175.616 174.700 -0.002 0.000 1.063 54 T CA 0.151 62.251 62.100 -0.001 0.000 1.139 54 T CB -0.106 68.762 68.868 0.001 0.000 0.890 54 T HN 0.507 nan 8.240 nan 0.000 0.471 55 N N 0.864 119.560 118.700 -0.007 0.000 2.776 55 N HA -0.145 4.594 4.740 -0.001 0.000 0.249 55 N C 0.905 176.411 175.510 -0.007 0.000 1.111 55 N CA 1.452 54.497 53.050 -0.008 0.000 0.711 55 N CB -1.611 36.873 38.487 -0.004 0.000 1.065 55 N HN 1.168 nan 8.380 nan 0.000 0.556 56 G N -2.735 106.060 108.800 -0.008 0.000 2.155 56 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.257 56 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.257 56 G C -0.051 174.862 174.900 0.022 0.000 0.983 56 G CA 0.521 45.620 45.100 -0.002 0.000 0.676 56 G HN 0.912 nan 8.290 nan 0.000 0.528 57 V N 1.341 121.267 119.914 0.021 0.000 2.789 57 V HA 0.823 4.942 4.120 -0.001 0.000 0.311 57 V C 0.410 176.520 176.094 0.026 0.000 1.073 57 V CA -0.377 61.941 62.300 0.030 0.000 0.921 57 V CB 2.024 33.861 31.823 0.024 0.000 1.009 57 V HN 0.773 nan 8.190 nan 0.000 0.426 58 I N 0.500 121.090 120.570 0.033 0.000 3.239 58 I HA 0.895 5.064 4.170 -0.001 0.000 0.314 58 I C 0.125 176.257 176.117 0.025 0.000 1.126 58 I CA -0.633 60.683 61.300 0.026 0.000 0.973 58 I CB 2.513 40.529 38.000 0.028 0.000 1.252 58 I HN 0.666 nan 8.210 nan 0.000 0.463 59 T N -1.226 113.340 114.554 0.020 0.000 2.897 59 T HA 0.343 4.692 4.350 -0.001 0.000 0.278 59 T C 0.762 175.476 174.700 0.023 0.000 0.981 59 T CA -0.446 61.666 62.100 0.019 0.000 0.973 59 T CB 1.732 70.608 68.868 0.013 0.000 1.092 59 T HN 0.880 nan 8.240 nan 0.000 0.543 60 K N 0.022 120.434 120.400 0.020 0.000 2.032 60 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 60 K C 1.619 178.238 176.600 0.032 0.000 1.048 60 K CA 1.934 58.235 56.287 0.023 0.000 0.927 60 K CB -0.345 32.164 32.500 0.016 0.000 0.712 60 K HN 0.610 nan 8.250 nan 0.000 0.441 61 D N 0.629 121.043 120.400 0.024 0.000 2.144 61 D HA -0.161 4.478 4.640 -0.001 0.000 0.199 61 D C 1.733 178.053 176.300 0.033 0.000 0.984 61 D CA 1.226 55.242 54.000 0.026 0.000 0.834 61 D CB -0.075 40.734 40.800 0.015 0.000 0.955 61 D HN 0.390 nan 8.370 nan 0.000 0.465 62 E N 0.566 120.782 120.200 0.027 0.000 2.106 62 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 62 E C 2.135 178.757 176.600 0.036 0.000 0.984 62 E CA 0.859 57.272 56.400 0.022 0.000 0.806 62 E CB -0.002 29.705 29.700 0.012 0.000 0.750 62 E HN 0.186 nan 8.360 nan 0.000 0.458 63 A N 1.315 124.165 122.820 0.049 0.000 1.877 63 A HA -0.260 4.060 4.320 -0.001 0.000 0.216 63 A C 1.932 179.595 177.584 0.131 0.000 1.186 63 A CA 1.629 53.710 52.037 0.074 0.000 0.620 63 A CB -0.459 18.578 19.000 0.062 0.000 0.822 63 A HN 0.158 nan 8.150 nan 0.000 0.443 64 E N -0.695 119.583 120.200 0.131 0.000 2.153 64 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 64 E C 2.082 178.807 176.600 0.208 0.000 0.988 64 E CA 1.371 57.896 56.400 0.208 0.000 0.811 64 E CB -0.076 29.706 29.700 0.137 0.000 0.746 64 E HN 0.661 nan 8.360 nan 0.000 0.466 65 K N 0.769 121.242 120.400 0.120 0.000 2.025 65 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 65 K C 2.069 178.736 176.600 0.111 0.000 1.049 65 K CA 0.806 57.147 56.287 0.090 0.000 0.933 65 K CB -0.005 32.520 32.500 0.042 0.000 0.714 65 K HN 0.073 nan 8.250 nan 0.000 0.438 66 L N 0.351 121.626 121.223 0.088 0.000 2.042 66 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 66 L C 2.454 179.487 176.870 0.273 0.000 1.076 66 L CA 1.067 55.938 54.840 0.052 0.000 0.749 66 L CB -0.553 41.439 42.059 -0.112 0.000 0.893 66 L HN 0.235 nan 8.230 nan 0.000 0.432 67 F N 1.595 121.645 119.950 0.166 0.000 2.095 67 F HA -0.231 4.296 4.527 -0.001 0.000 0.298 67 F C 2.488 178.475 175.800 0.312 0.000 1.104 67 F CA 1.506 59.673 58.000 0.278 0.000 1.232 67 F CB -0.648 38.505 39.000 0.254 0.000 0.987 67 F HN 0.131 nan 8.300 nan 0.000 0.475 68 N N 0.546 119.400 118.700 0.256 0.000 2.094 68 N HA -0.224 4.515 4.740 -0.001 0.000 0.191 68 N C 1.847 177.442 175.510 0.141 0.000 1.023 68 N CA 1.808 54.957 53.050 0.165 0.000 0.857 68 N CB -0.595 37.943 38.487 0.085 0.000 1.013 68 N HN 0.547 nan 8.380 nan 0.000 0.426 69 Q N 0.322 120.207 119.800 0.141 0.000 2.079 69 Q HA -0.100 4.239 4.340 -0.001 0.000 0.200 69 Q C 1.172 177.251 176.000 0.132 0.000 0.974 69 Q CA 0.998 56.869 55.803 0.112 0.000 0.840 69 Q CB -0.018 28.776 28.738 0.093 0.000 0.898 69 Q HN 0.325 nan 8.270 nan 0.000 0.430 70 D N 0.032 120.562 120.400 0.217 0.000 2.117 70 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 70 D C 1.974 178.416 176.300 0.237 0.000 0.987 70 D CA 0.914 55.058 54.000 0.240 0.000 0.829 70 D CB -0.066 40.966 40.800 0.385 0.000 0.961 70 D HN 0.045 nan 8.370 nan 0.000 0.460 71 V N 0.946 120.959 119.914 0.166 0.000 2.307 71 V HA -0.206 3.914 4.120 -0.001 0.000 0.245 71 V C 2.129 178.214 176.094 -0.014 0.000 1.045 71 V CA 1.666 63.950 62.300 -0.027 0.000 1.024 71 V CB -0.439 31.048 31.823 -0.560 0.000 0.651 71 V HN 0.076 nan 8.190 nan 0.000 0.449 72 D N 0.550 120.966 120.400 0.027 0.000 2.104 72 D HA -0.180 4.460 4.640 -0.001 0.000 0.194 72 D C 2.119 178.427 176.300 0.013 0.000 0.994 72 D CA 1.740 55.758 54.000 0.029 0.000 0.830 72 D CB -0.160 40.671 40.800 0.052 0.000 0.959 72 D HN 0.366 nan 8.370 nan 0.000 0.452 73 A N 0.336 123.172 122.820 0.027 0.000 1.933 73 A HA 0.045 4.364 4.320 -0.001 0.000 0.218 73 A C 2.362 179.940 177.584 -0.009 0.000 1.175 73 A CA 2.216 54.258 52.037 0.008 0.000 0.628 73 A CB -0.959 18.050 19.000 0.014 0.000 0.814 73 A HN 0.317 nan 8.150 nan 0.000 0.444 74 A N -0.497 122.330 122.820 0.012 0.000 1.877 74 A HA -0.010 4.309 4.320 -0.001 0.000 0.216 74 A C 2.244 179.799 177.584 -0.047 0.000 1.186 74 A CA 1.821 53.863 52.037 0.007 0.000 0.620 74 A CB -0.992 18.065 19.000 0.095 0.000 0.822 74 A HN 0.378 nan 8.150 nan 0.000 0.443 75 V N -0.150 119.728 119.914 -0.060 0.000 2.261 75 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 75 V C 2.651 178.652 176.094 -0.156 0.000 1.047 75 V CA 2.362 64.582 62.300 -0.134 0.000 1.015 75 V CB -0.797 30.973 31.823 -0.087 0.000 0.642 75 V HN 0.526 nan 8.190 nan 0.000 0.446 76 R N -0.114 120.334 120.500 -0.087 0.000 2.096 76 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 76 R C 2.411 178.662 176.300 -0.081 0.000 1.127 76 R CA 1.407 57.462 56.100 -0.075 0.000 0.968 76 R CB -0.742 29.535 30.300 -0.038 0.000 0.861 76 R HN 0.618 nan 8.270 nan 0.000 0.440 77 G N 0.680 109.437 108.800 -0.072 0.000 2.408 77 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.217 77 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.217 77 G C 1.407 176.256 174.900 -0.085 0.000 1.150 77 G CA 0.408 45.470 45.100 -0.064 0.000 0.776 77 G HN 0.178 nan 8.290 nan 0.000 0.542 78 I N 0.445 120.936 120.570 -0.133 0.000 2.226 78 I HA -0.132 4.037 4.170 -0.001 0.000 0.245 78 I C 2.558 178.570 176.117 -0.175 0.000 1.100 78 I CA 0.778 61.976 61.300 -0.170 0.000 1.374 78 I CB -0.106 37.703 38.000 -0.317 0.000 1.057 78 I HN 0.128 nan 8.210 nan 0.000 0.413 79 L N -0.131 120.967 121.223 -0.208 0.000 2.275 79 L HA -0.136 4.203 4.340 -0.001 0.000 0.215 79 L C 2.326 179.153 176.870 -0.072 0.000 1.119 79 L CA 1.037 55.789 54.840 -0.147 0.000 0.790 79 L CB -0.502 41.472 42.059 -0.143 0.000 0.919 79 L HN 0.168 nan 8.230 nan 0.000 0.443 80 R N -0.578 119.885 120.500 -0.063 0.000 2.300 80 R HA 0.073 4.412 4.340 -0.001 0.000 0.199 80 R C 0.566 176.849 176.300 -0.028 0.000 0.920 80 R CA -0.146 55.932 56.100 -0.037 0.000 1.046 80 R CB 0.040 30.320 30.300 -0.033 0.000 0.984 80 R HN 0.212 nan 8.270 nan 0.000 0.493 81 N N 0.725 119.405 118.700 -0.033 0.000 2.419 81 N HA 0.094 4.833 4.740 -0.001 0.000 0.264 81 N C 0.366 175.872 175.510 -0.006 0.000 1.031 81 N CA 0.068 53.107 53.050 -0.018 0.000 0.951 81 N CB 1.765 40.240 38.487 -0.020 0.000 1.101 81 N HN 0.021 nan 8.380 nan 0.000 0.488 82 A N 4.550 127.369 122.820 -0.001 0.000 2.067 82 A HA -0.065 4.254 4.320 -0.001 0.000 0.219 82 A C 1.886 179.477 177.584 0.012 0.000 1.158 82 A CA 1.159 53.200 52.037 0.006 0.000 0.661 82 A CB -0.023 18.980 19.000 0.004 0.000 0.801 82 A HN 0.751 nan 8.150 nan 0.000 0.452 83 K N -0.775 119.632 120.400 0.012 0.000 2.262 83 K HA 0.203 4.522 4.320 -0.001 0.000 0.200 83 K C 1.545 178.163 176.600 0.029 0.000 1.049 83 K CA 0.602 56.900 56.287 0.019 0.000 0.979 83 K CB -0.063 32.447 32.500 0.018 0.000 0.773 83 K HN 0.468 nan 8.250 nan 0.000 0.474 84 L N 0.505 121.744 121.223 0.026 0.000 2.253 84 L HA 0.010 4.349 4.340 -0.001 0.000 0.205 84 L C 2.450 179.365 176.870 0.074 0.000 1.078 84 L CA 0.551 55.417 54.840 0.044 0.000 0.805 84 L CB -0.279 41.791 42.059 0.019 0.000 0.963 84 L HN 0.051 nan 8.230 nan 0.000 0.459 85 K N 0.868 121.295 120.400 0.045 0.000 2.044 85 K HA -0.186 4.133 4.320 -0.001 0.000 0.210 85 K C -0.589 176.088 176.600 0.128 0.000 1.049 85 K CA 1.778 58.108 56.287 0.072 0.000 0.927 85 K CB -0.728 31.790 32.500 0.029 0.000 0.713 85 K HN 0.171 nan 8.250 nan 0.000 0.443 86 P HA -0.100 nan 4.420 nan 0.000 0.218 86 P C 1.415 178.771 177.300 0.094 0.000 1.149 86 P CA 0.880 64.027 63.100 0.080 0.000 0.817 86 P CB 0.044 31.773 31.700 0.048 0.000 0.785 87 V N -0.989 118.988 119.914 0.105 0.000 2.270 87 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 87 V C 2.429 178.613 176.094 0.150 0.000 1.043 87 V CA 1.698 64.063 62.300 0.108 0.000 1.014 87 V CB -1.546 30.334 31.823 0.095 0.000 0.645 87 V HN -0.005 nan 8.190 nan 0.000 0.447 88 Y N 1.496 121.828 120.300 0.054 0.000 2.165 88 Y HA -0.285 4.264 4.550 -0.003 0.000 0.286 88 Y C 2.345 178.277 175.900 0.054 0.000 1.155 88 Y CA 2.145 60.280 58.100 0.059 0.000 1.164 88 Y CB -0.314 38.171 38.460 0.041 0.000 0.978 88 Y HN 0.312 nan 8.280 nan 0.000 0.513 89 D N -0.879 119.639 120.400 0.198 0.000 2.178 89 D HA -0.156 4.483 4.640 -0.001 0.000 0.201 89 D C 2.400 178.716 176.300 0.027 0.000 0.980 89 D CA 1.560 55.622 54.000 0.104 0.000 0.842 89 D CB -0.413 40.461 40.800 0.123 0.000 0.948 89 D HN 0.495 nan 8.370 nan 0.000 0.472 90 S N -0.569 115.155 115.700 0.040 0.000 2.489 90 S HA -0.001 4.468 4.470 -0.001 0.000 0.228 90 S C 1.033 175.663 174.600 0.049 0.000 0.995 90 S CA -0.036 58.190 58.200 0.042 0.000 0.934 90 S CB -0.187 63.044 63.200 0.052 0.000 0.771 90 S HN 0.091 nan 8.310 nan 0.000 0.522 91 L N 2.925 124.150 121.223 0.003 0.000 2.421 91 L HA 0.365 4.704 4.340 -0.001 0.000 0.263 91 L C 0.623 177.449 176.870 -0.075 0.000 1.122 91 L CA -0.896 53.947 54.840 0.005 0.000 0.804 91 L CB 0.478 42.518 42.059 -0.033 0.000 1.150 91 L HN 0.382 nan 8.230 nan 0.000 0.457 92 D N 1.046 121.406 120.400 -0.066 0.000 2.398 92 D HA 0.096 4.735 4.640 -0.001 0.000 0.247 92 D C 0.743 176.945 176.300 -0.163 0.000 1.227 92 D CA -0.147 53.791 54.000 -0.102 0.000 0.980 92 D CB 1.438 42.172 40.800 -0.110 0.000 1.106 92 D HN 0.568 nan 8.370 nan 0.000 0.493 93 A N 0.744 123.484 122.820 -0.134 0.000 1.933 93 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 93 A C 2.359 179.840 177.584 -0.171 0.000 1.175 93 A CA 1.461 53.427 52.037 -0.119 0.000 0.628 93 A CB -0.858 18.121 19.000 -0.035 0.000 0.814 93 A HN 0.443 nan 8.150 nan 0.000 0.444 94 V N -0.172 119.570 119.914 -0.286 0.000 2.307 94 V HA -0.241 3.878 4.120 -0.001 0.000 0.245 94 V C 2.596 178.361 176.094 -0.549 0.000 1.045 94 V CA 2.204 64.159 62.300 -0.575 0.000 1.024 94 V CB -0.785 30.570 31.823 -0.779 0.000 0.651 94 V HN 0.523 nan 8.190 nan 0.000 0.449 95 R N -0.437 119.817 120.500 -0.410 0.000 2.115 95 R HA -0.058 4.281 4.340 -0.001 0.000 0.230 95 R C 2.523 178.694 176.300 -0.216 0.000 1.111 95 R CA 0.960 56.860 56.100 -0.333 0.000 0.976 95 R CB -0.286 29.906 30.300 -0.179 0.000 0.870 95 R HN 0.452 nan 8.270 nan 0.000 0.445 96 R N 0.388 120.761 120.500 -0.212 0.000 2.091 96 R HA -0.123 4.216 4.340 -0.001 0.000 0.238 96 R C 2.300 178.567 176.300 -0.054 0.000 1.136 96 R CA 1.544 57.523 56.100 -0.203 0.000 0.959 96 R CB -0.343 29.701 30.300 -0.427 0.000 0.856 96 R HN 0.203 nan 8.270 nan 0.000 0.437 97 A N 0.909 123.661 122.820 -0.113 0.000 1.933 97 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 97 A C 2.321 179.818 177.584 -0.145 0.000 1.175 97 A CA 1.721 53.723 52.037 -0.059 0.000 0.628 97 A CB -0.615 18.425 19.000 0.068 0.000 0.814 97 A HN 0.425 nan 8.150 nan 0.000 0.444 98 A N -0.717 121.889 122.820 -0.355 0.000 1.930 98 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 98 A C 2.102 179.515 177.584 -0.285 0.000 1.175 98 A CA 1.647 53.352 52.037 -0.553 0.000 0.627 98 A CB -0.514 17.566 19.000 -1.534 0.000 0.815 98 A HN 0.617 nan 8.150 nan 0.000 0.443 99 L N -0.074 121.128 121.223 -0.035 0.000 2.056 99 L HA -0.049 4.290 4.340 -0.001 0.000 0.207 99 L C 2.186 179.129 176.870 0.121 0.000 1.078 99 L CA 1.567 56.545 54.840 0.229 0.000 0.749 99 L CB -0.400 41.861 42.059 0.337 0.000 0.901 99 L HN 0.428 nan 8.230 nan 0.000 0.433 100 I N -0.308 120.323 120.570 0.103 0.000 2.226 100 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 100 I C 2.392 178.550 176.117 0.069 0.000 1.100 100 I CA 1.391 62.737 61.300 0.077 0.000 1.374 100 I CB -0.624 37.406 38.000 0.050 0.000 1.057 100 I HN 0.436 nan 8.210 nan 0.000 0.413 101 N N 1.409 120.123 118.700 0.024 0.000 2.069 101 N HA -0.208 4.532 4.740 -0.001 0.000 0.191 101 N C 1.966 177.542 175.510 0.111 0.000 1.031 101 N CA 1.847 54.926 53.050 0.049 0.000 0.852 101 N CB -0.116 38.387 38.487 0.027 0.000 1.018 101 N HN 0.285 nan 8.380 nan 0.000 0.423 102 M N -0.038 119.579 119.600 0.028 0.000 2.108 102 M HA -0.134 4.346 4.480 -0.001 0.000 0.261 102 M C 2.228 178.490 176.300 -0.062 0.000 1.066 102 M CA 1.116 56.353 55.300 -0.105 0.000 1.107 102 M CB -0.196 32.212 32.600 -0.321 0.000 1.356 102 M HN -0.052 nan 8.290 nan 0.000 0.406 103 V N -0.250 119.667 119.914 0.004 0.000 2.515 103 V HA -0.248 3.871 4.120 -0.001 0.000 0.250 103 V C 2.083 178.217 176.094 0.068 0.000 1.058 103 V CA 1.634 63.941 62.300 0.010 0.000 1.064 103 V CB -0.750 31.081 31.823 0.015 0.000 0.675 103 V HN 0.365 nan 8.190 nan 0.000 0.461 104 F N 0.715 120.656 119.950 -0.015 0.000 2.134 104 F HA -0.244 4.282 4.527 -0.002 0.000 0.299 104 F C 2.561 178.381 175.800 0.034 0.000 1.097 104 F CA 2.404 60.416 58.000 0.021 0.000 1.264 104 F CB -0.111 38.919 39.000 0.049 0.000 1.001 104 F HN 0.140 nan 8.300 nan 0.000 0.479 105 Q N 0.090 120.057 119.800 0.278 0.000 2.062 105 Q HA -0.165 4.175 4.340 -0.001 0.000 0.196 105 Q C 2.005 178.053 176.000 0.079 0.000 0.967 105 Q CA 1.905 57.831 55.803 0.206 0.000 0.832 105 Q CB -0.100 28.793 28.738 0.257 0.000 0.899 105 Q HN 0.614 nan 8.270 nan 0.000 0.442 106 M N -2.176 117.434 119.600 0.017 0.000 2.333 106 M HA 0.390 4.869 4.480 -0.001 0.000 0.257 106 M C 0.519 176.809 176.300 -0.016 0.000 1.078 106 M CA 0.570 55.869 55.300 -0.001 0.000 1.005 106 M CB 1.119 33.704 32.600 -0.024 0.000 1.444 106 M HN 0.116 nan 8.290 nan 0.000 0.496 107 G N 2.087 110.865 108.800 -0.036 0.000 2.755 107 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.686 107 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.686 107 G C -0.098 174.784 174.900 -0.029 0.000 1.427 107 G CA 0.119 45.194 45.100 -0.042 0.000 0.873 107 G HN 0.590 nan 8.290 nan 0.000 0.580 108 E N -0.493 119.690 120.200 -0.028 0.000 2.110 108 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 108 E C 2.570 179.168 176.600 -0.003 0.000 0.988 108 E CA 1.965 58.353 56.400 -0.020 0.000 0.804 108 E CB -0.087 29.599 29.700 -0.024 0.000 0.745 108 E HN 0.638 nan 8.360 nan 0.000 0.458 109 T N -0.526 114.028 114.554 0.001 0.000 2.812 109 T HA -0.074 4.275 4.350 -0.001 0.000 0.264 109 T C 1.752 176.477 174.700 0.042 0.000 1.042 109 T CA 0.968 63.078 62.100 0.016 0.000 1.140 109 T CB -0.562 68.311 68.868 0.009 0.000 0.870 109 T HN 0.358 nan 8.240 nan 0.000 0.445 110 G N 1.421 110.249 108.800 0.045 0.000 2.476 110 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 110 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 110 G C 1.682 176.678 174.900 0.160 0.000 1.164 110 G CA 1.099 46.256 45.100 0.096 0.000 0.768 110 G HN 0.444 nan 8.290 nan 0.000 0.560 111 V N 1.510 121.453 119.914 0.047 0.000 2.427 111 V HA -0.050 4.069 4.120 -0.001 0.000 0.248 111 V C 3.285 179.456 176.094 0.127 0.000 1.051 111 V CA 1.717 64.019 62.300 0.002 0.000 1.048 111 V CB -0.789 30.961 31.823 -0.122 0.000 0.666 111 V HN 0.476 nan 8.190 nan 0.000 0.456 112 A N 0.805 123.675 122.820 0.082 0.000 2.076 112 A HA -0.100 4.220 4.320 -0.001 0.000 0.220 112 A C 2.305 179.947 177.584 0.097 0.000 1.160 112 A CA 1.675 53.755 52.037 0.071 0.000 0.653 112 A CB -0.970 18.052 19.000 0.037 0.000 0.801 112 A HN 0.555 nan 8.150 nan 0.000 0.455 113 G N -1.835 107.049 108.800 0.139 0.000 2.559 113 G HA2 0.002 3.961 3.960 -0.001 0.000 0.216 113 G HA3 0.002 3.961 3.960 -0.001 0.000 0.216 113 G C 0.550 175.461 174.900 0.018 0.000 1.126 113 G CA 0.273 45.419 45.100 0.077 0.000 0.778 113 G HN 0.418 nan 8.290 nan 0.000 0.543 114 F N 1.513 121.442 119.950 -0.034 0.000 2.949 114 F HA 0.486 5.012 4.527 -0.002 0.000 0.291 114 F C 2.052 177.829 175.800 -0.038 0.000 1.214 114 F CA -0.744 57.234 58.000 -0.037 0.000 1.381 114 F CB 0.011 38.970 39.000 -0.068 0.000 1.066 114 F HN 0.156 nan 8.300 nan 0.000 0.520 115 A N 0.496 123.356 122.820 0.067 0.000 1.903 115 A HA -0.288 4.031 4.320 -0.001 0.000 0.219 115 A C 2.375 179.971 177.584 0.021 0.000 1.191 115 A CA 2.260 54.318 52.037 0.035 0.000 0.638 115 A CB -0.454 18.550 19.000 0.007 0.000 0.823 115 A HN 0.412 nan 8.150 nan 0.000 0.451 116 N N 0.137 118.840 118.700 0.005 0.000 2.142 116 N HA -0.085 4.655 4.740 -0.001 0.000 0.186 116 N C 1.950 177.465 175.510 0.007 0.000 1.023 116 N CA 1.612 54.660 53.050 -0.004 0.000 0.852 116 N CB -0.618 37.858 38.487 -0.019 0.000 0.998 116 N HN 0.470 nan 8.380 nan 0.000 0.424 117 S N 1.320 117.048 115.700 0.045 0.000 2.383 117 S HA 0.050 4.520 4.470 -0.001 0.000 0.227 117 S C 2.150 176.736 174.600 -0.023 0.000 1.026 117 S CA 0.519 58.740 58.200 0.036 0.000 0.981 117 S CB -0.245 63.029 63.200 0.124 0.000 0.818 117 S HN 0.237 nan 8.310 nan 0.000 0.472 118 L N 1.236 122.460 121.223 0.001 0.000 2.042 118 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 118 L C 2.828 179.680 176.870 -0.029 0.000 1.076 118 L CA 1.305 56.131 54.840 -0.023 0.000 0.749 118 L CB -0.784 41.283 42.059 0.014 0.000 0.893 118 L HN 0.333 nan 8.230 nan 0.000 0.432 119 A N -0.196 122.610 122.820 -0.024 0.000 1.902 119 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 119 A C 2.299 179.844 177.584 -0.065 0.000 1.181 119 A CA 1.758 53.773 52.037 -0.036 0.000 0.623 119 A CB -0.457 18.524 19.000 -0.030 0.000 0.818 119 A HN 0.350 nan 8.150 nan 0.000 0.443 120 M N -0.727 118.832 119.600 -0.069 0.000 2.132 120 M HA -0.063 4.417 4.480 -0.001 0.000 0.263 120 M C 2.073 178.281 176.300 -0.154 0.000 1.065 120 M CA 1.240 56.477 55.300 -0.105 0.000 1.122 120 M CB -0.449 32.105 32.600 -0.076 0.000 1.365 120 M HN 0.352 nan 8.290 nan 0.000 0.411 121 L N -0.358 120.802 121.223 -0.104 0.000 2.083 121 L HA -0.235 4.105 4.340 -0.001 0.000 0.209 121 L C 2.615 179.433 176.870 -0.088 0.000 1.083 121 L CA 1.377 56.186 54.840 -0.051 0.000 0.752 121 L CB -0.588 41.441 42.059 -0.049 0.000 0.899 121 L HN 0.392 nan 8.230 nan 0.000 0.433 122 Q N -0.125 119.634 119.800 -0.068 0.000 2.170 122 Q HA -0.225 4.114 4.340 -0.001 0.000 0.203 122 Q C 1.942 177.866 176.000 -0.125 0.000 0.976 122 Q CA 1.319 57.089 55.803 -0.055 0.000 0.858 122 Q CB 0.141 28.859 28.738 -0.033 0.000 0.907 122 Q HN 0.529 nan 8.270 nan 0.000 0.433 123 Q N -0.156 119.535 119.800 -0.180 0.000 2.444 123 Q HA 0.010 4.349 4.340 -0.001 0.000 0.206 123 Q C -0.468 175.309 176.000 -0.371 0.000 0.948 123 Q CA 0.271 55.946 55.803 -0.212 0.000 0.946 123 Q CB 0.409 29.044 28.738 -0.172 0.000 1.027 123 Q HN 0.214 nan 8.270 nan 0.000 0.513 124 K N 0.105 120.124 120.400 -0.636 0.000 3.192 124 K HA -0.194 4.126 4.320 -0.001 0.000 0.278 124 K C -0.607 175.211 176.600 -1.304 0.000 1.164 124 K CA 0.509 55.993 56.287 -1.338 0.000 0.816 124 K CB -1.394 30.586 32.500 -0.868 0.000 1.256 124 K HN 0.215 nan 8.250 nan 0.000 0.497 125 R N 0.506 120.541 120.500 -0.775 0.000 2.825 125 R HA 0.108 4.448 4.340 -0.001 0.000 0.261 125 R C 0.673 176.811 176.300 -0.269 0.000 1.341 125 R CA -0.342 55.493 56.100 -0.441 0.000 1.353 125 R CB -0.174 29.982 30.300 -0.240 0.000 1.191 125 R HN 0.273 nan 8.270 nan 0.000 0.590 126 W N 0.815 122.114 121.300 -0.001 0.000 2.335 126 W HA -0.183 4.477 4.660 0.000 0.000 0.311 126 W C 1.172 177.702 176.519 0.018 0.000 1.213 126 W CA 0.533 57.886 57.345 0.014 0.000 1.274 126 W CB -0.057 29.421 29.460 0.030 0.000 1.148 126 W HN 0.401 nan 8.180 nan 0.000 0.498 127 D N 0.220 120.743 120.400 0.206 0.000 2.117 127 D HA -0.146 4.493 4.640 -0.001 0.000 0.198 127 D C 1.796 178.142 176.300 0.076 0.000 0.982 127 D CA 1.523 55.599 54.000 0.126 0.000 0.828 127 D CB -0.455 40.398 40.800 0.088 0.000 0.967 127 D HN 0.260 nan 8.370 nan 0.000 0.464 128 E N 0.412 120.635 120.200 0.038 0.000 2.106 128 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 128 E C 2.067 178.682 176.600 0.025 0.000 0.984 128 E CA 0.966 57.374 56.400 0.014 0.000 0.806 128 E CB -0.074 29.613 29.700 -0.021 0.000 0.750 128 E HN 0.223 nan 8.360 nan 0.000 0.458 129 A N 1.474 124.319 122.820 0.041 0.000 1.933 129 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 129 A C 2.392 180.022 177.584 0.077 0.000 1.175 129 A CA 1.567 53.628 52.037 0.041 0.000 0.628 129 A CB -0.614 18.410 19.000 0.040 0.000 0.814 129 A HN 0.290 nan 8.150 nan 0.000 0.444 130 A N -0.599 122.289 122.820 0.115 0.000 1.902 130 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 130 A C 2.231 179.855 177.584 0.067 0.000 1.181 130 A CA 1.771 53.886 52.037 0.129 0.000 0.623 130 A CB -0.868 18.217 19.000 0.141 0.000 0.818 130 A HN 0.363 nan 8.150 nan 0.000 0.443 131 V N 1.020 120.957 119.914 0.038 0.000 2.307 131 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 131 V C 2.500 178.587 176.094 -0.011 0.000 1.045 131 V CA 2.120 64.416 62.300 -0.007 0.000 1.024 131 V CB -0.869 30.952 31.823 -0.004 0.000 0.651 131 V HN 0.748 nan 8.190 nan 0.000 0.449 132 N N 0.150 118.863 118.700 0.022 0.000 2.188 132 N HA -0.123 4.616 4.740 -0.001 0.000 0.184 132 N C 1.888 177.458 175.510 0.099 0.000 1.018 132 N CA 1.277 54.347 53.050 0.034 0.000 0.858 132 N CB -0.057 38.450 38.487 0.033 0.000 0.989 132 N HN 0.424 nan 8.380 nan 0.000 0.426 133 L N 0.794 122.118 121.223 0.169 0.000 2.191 133 L HA -0.116 4.223 4.340 -0.001 0.000 0.212 133 L C 2.467 179.538 176.870 0.336 0.000 1.103 133 L CA 1.066 56.133 54.840 0.378 0.000 0.769 133 L CB -0.337 41.982 42.059 0.433 0.000 0.908 133 L HN 0.180 nan 8.230 nan 0.000 0.438 134 A N -0.323 122.499 122.820 0.004 0.000 2.119 134 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 134 A C 1.275 178.680 177.584 -0.299 0.000 1.153 134 A CA 0.693 52.450 52.037 -0.467 0.000 0.692 134 A CB -0.233 18.260 19.000 -0.845 0.000 0.799 134 A HN 0.287 nan 8.150 nan 0.000 0.458 135 K N 1.790 122.150 120.400 -0.066 0.000 2.502 135 K HA 0.256 4.575 4.320 -0.001 0.000 0.244 135 K C -0.556 176.075 176.600 0.052 0.000 1.249 135 K CA 0.250 56.528 56.287 -0.015 0.000 1.193 135 K CB -0.165 32.320 32.500 -0.025 0.000 1.674 135 K HN 0.470 nan 8.250 nan 0.000 0.302 136 S N -1.027 114.766 115.700 0.155 0.000 2.570 136 S HA 0.284 4.753 4.470 -0.001 0.000 0.270 136 S C 0.559 175.322 174.600 0.272 0.000 1.149 136 S CA -1.177 57.145 58.200 0.203 0.000 0.837 136 S CB 2.036 65.494 63.200 0.429 0.000 1.124 136 S HN 0.488 nan 8.310 nan 0.000 0.465 137 R N -0.030 120.604 120.500 0.225 0.000 2.091 137 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 137 R C 1.883 178.370 176.300 0.312 0.000 1.136 137 R CA 2.183 58.413 56.100 0.217 0.000 0.959 137 R CB -0.542 29.865 30.300 0.178 0.000 0.856 137 R HN 0.793 nan 8.270 nan 0.000 0.437 138 W N 0.659 122.107 121.300 0.247 0.000 2.290 138 W HA -0.340 4.320 4.660 0.000 0.000 0.323 138 W C 1.912 178.577 176.519 0.244 0.000 1.260 138 W CA 2.158 59.665 57.345 0.270 0.000 1.266 138 W CB -1.038 28.662 29.460 0.399 0.000 1.149 138 W HN 0.248 nan 8.180 nan 0.000 0.482 139 Y N 1.292 121.595 120.300 0.005 0.000 2.242 139 Y HA -0.166 4.383 4.550 -0.001 0.000 0.291 139 Y C 2.155 177.973 175.900 -0.137 0.000 1.137 139 Y CA 2.611 60.550 58.100 -0.268 0.000 1.181 139 Y CB -0.880 37.528 38.460 -0.088 0.000 0.989 139 Y HN 0.025 nan 8.280 nan 0.000 0.527 140 N N -0.652 118.119 118.700 0.119 0.000 2.270 140 N HA -0.157 4.583 4.740 -0.001 0.000 0.181 140 N C 1.629 177.102 175.510 -0.062 0.000 1.016 140 N CA 1.225 54.288 53.050 0.022 0.000 0.870 140 N CB -0.018 38.533 38.487 0.108 0.000 0.979 140 N HN 0.351 nan 8.380 nan 0.000 0.431 141 Q N -0.472 119.312 119.800 -0.027 0.000 2.123 141 Q HA 0.052 4.391 4.340 -0.001 0.000 0.196 141 Q C 0.503 176.453 176.000 -0.083 0.000 0.958 141 Q CA 1.091 56.877 55.803 -0.027 0.000 0.841 141 Q CB -0.040 28.722 28.738 0.040 0.000 0.915 141 Q HN 0.414 nan 8.270 nan 0.000 0.455 142 T N -1.652 112.811 114.554 -0.153 0.000 3.410 142 T HA 0.303 4.652 4.350 -0.001 0.000 0.328 142 T C -2.345 172.138 174.700 -0.362 0.000 1.567 142 T CA -1.631 60.360 62.100 -0.183 0.000 1.626 142 T CB 1.382 70.209 68.868 -0.069 0.000 0.939 142 T HN -0.117 nan 8.240 nan 0.000 0.656 143 P HA -0.076 nan 4.420 nan 0.000 0.216 143 P C 1.273 178.301 177.300 -0.454 0.000 1.153 143 P CA 1.051 63.766 63.100 -0.642 0.000 0.848 143 P CB 0.210 31.559 31.700 -0.585 0.000 0.787 144 N N -0.241 118.292 118.700 -0.278 0.000 2.142 144 N HA -0.131 4.608 4.740 -0.001 0.000 0.186 144 N C 1.998 177.403 175.510 -0.175 0.000 1.023 144 N CA 0.908 53.839 53.050 -0.198 0.000 0.852 144 N CB -0.697 37.707 38.487 -0.138 0.000 0.998 144 N HN 0.181 nan 8.380 nan 0.000 0.424 145 R N 0.846 121.255 120.500 -0.152 0.000 2.066 145 R HA 0.014 4.353 4.340 -0.001 0.000 0.232 145 R C 2.055 178.294 176.300 -0.102 0.000 1.131 145 R CA 1.300 57.361 56.100 -0.065 0.000 0.955 145 R CB -0.240 30.077 30.300 0.027 0.000 0.851 145 R HN 0.150 nan 8.270 nan 0.000 0.432 146 A N 1.531 124.132 122.820 -0.365 0.000 1.892 146 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 146 A C 2.005 179.445 177.584 -0.241 0.000 1.188 146 A CA 1.912 53.534 52.037 -0.692 0.000 0.631 146 A CB -0.429 17.787 19.000 -1.307 0.000 0.822 146 A HN 0.386 nan 8.150 nan 0.000 0.447 147 K N -0.736 119.568 120.400 -0.159 0.000 2.097 147 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 147 K C 2.280 178.872 176.600 -0.014 0.000 1.049 147 K CA 1.408 57.687 56.287 -0.013 0.000 0.933 147 K CB -0.196 32.281 32.500 -0.038 0.000 0.717 147 K HN 0.428 nan 8.250 nan 0.000 0.442 148 R N 0.470 120.924 120.500 -0.076 0.000 2.081 148 R HA -0.088 4.252 4.340 -0.001 0.000 0.235 148 R C 2.316 178.654 176.300 0.063 0.000 1.131 148 R CA 1.228 57.249 56.100 -0.132 0.000 0.960 148 R CB -0.406 29.646 30.300 -0.412 0.000 0.856 148 R HN 0.016 nan 8.270 nan 0.000 0.436 149 V N 1.313 121.337 119.914 0.182 0.000 2.358 149 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 149 V C 2.256 178.484 176.094 0.224 0.000 1.047 149 V CA 1.529 63.971 62.300 0.236 0.000 1.035 149 V CB -0.350 31.731 31.823 0.431 0.000 0.658 149 V HN 0.255 nan 8.190 nan 0.000 0.452 150 I N 0.108 120.879 120.570 0.335 0.000 2.226 150 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 150 I C 2.543 178.801 176.117 0.235 0.000 1.100 150 I CA 1.884 63.412 61.300 0.380 0.000 1.374 150 I CB -0.580 37.599 38.000 0.298 0.000 1.057 150 I HN 0.304 nan 8.210 nan 0.000 0.413 151 T N -0.095 114.534 114.554 0.125 0.000 2.788 151 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 151 T C 1.873 176.581 174.700 0.014 0.000 1.044 151 T CA 1.936 64.074 62.100 0.063 0.000 1.139 151 T CB -0.307 68.576 68.868 0.025 0.000 0.867 151 T HN 0.388 nan 8.240 nan 0.000 0.454 152 T N 1.577 116.124 114.554 -0.012 0.000 2.746 152 T HA -0.029 4.321 4.350 -0.001 0.000 0.267 152 T C 1.533 176.095 174.700 -0.230 0.000 1.039 152 T CA 0.977 62.980 62.100 -0.162 0.000 1.142 152 T CB -0.426 68.325 68.868 -0.195 0.000 0.866 152 T HN 0.262 nan 8.240 nan 0.000 0.444 153 F N 1.233 121.126 119.950 -0.095 0.000 2.186 153 F HA 0.140 4.667 4.527 -0.000 0.000 0.299 153 F C 2.537 178.205 175.800 -0.219 0.000 1.090 153 F CA 0.437 58.348 58.000 -0.148 0.000 1.307 153 F CB -0.417 38.604 39.000 0.036 0.000 1.019 153 F HN -0.025 nan 8.300 nan 0.000 0.489 154 R N -0.095 120.483 120.500 0.131 0.000 2.073 154 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 154 R C 2.196 178.433 176.300 -0.106 0.000 1.134 154 R CA 2.194 58.342 56.100 0.080 0.000 0.952 154 R CB -0.421 29.947 30.300 0.113 0.000 0.850 154 R HN 0.407 nan 8.270 nan 0.000 0.433 155 T N -4.451 110.014 114.554 -0.149 0.000 3.040 155 T HA 0.180 4.529 4.350 -0.001 0.000 0.252 155 T C 1.335 175.855 174.700 -0.301 0.000 1.064 155 T CA 0.597 62.588 62.100 -0.182 0.000 1.110 155 T CB 0.554 69.360 68.868 -0.103 0.000 0.921 155 T HN 0.410 nan 8.240 nan 0.000 0.480 156 G N 1.734 110.295 108.800 -0.398 0.000 2.143 156 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.248 156 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.248 156 G C 0.241 174.903 174.900 -0.396 0.000 0.991 156 G CA 0.762 45.594 45.100 -0.447 0.000 0.689 156 G HN 1.233 nan 8.290 nan 0.000 0.522 157 T N -4.623 109.726 114.554 -0.342 0.000 2.888 157 T HA 0.595 4.944 4.350 -0.001 0.000 0.288 157 T C 0.317 174.831 174.700 -0.311 0.000 1.063 157 T CA -0.495 61.428 62.100 -0.295 0.000 1.010 157 T CB 1.349 70.157 68.868 -0.101 0.000 1.214 157 T HN 0.301 nan 8.240 nan 0.000 0.533 158 W N 0.228 121.528 121.300 0.000 0.000 3.325 158 W HA 0.268 4.927 4.660 -0.001 0.000 0.370 158 W C 0.827 177.403 176.519 0.094 0.000 1.169 158 W CA -0.574 56.808 57.345 0.062 0.000 1.874 158 W CB 0.072 29.553 29.460 0.033 0.000 1.076 158 W HN 0.716 nan 8.180 nan 0.000 0.684 159 D N 0.840 121.359 120.400 0.199 0.000 2.190 159 D HA -0.211 4.428 4.640 -0.001 0.000 0.200 159 D C 2.201 178.564 176.300 0.104 0.000 0.992 159 D CA 1.654 55.734 54.000 0.133 0.000 0.854 159 D CB -0.416 40.420 40.800 0.060 0.000 0.936 159 D HN 0.206 nan 8.370 nan 0.000 0.462 160 A N -0.625 122.245 122.820 0.084 0.000 2.119 160 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 160 A C 1.326 178.784 177.584 -0.210 0.000 1.153 160 A CA 0.699 52.684 52.037 -0.086 0.000 0.692 160 A CB -0.500 18.403 19.000 -0.161 0.000 0.799 160 A HN 0.261 nan 8.150 nan 0.000 0.458 161 Y N -0.084 120.280 120.300 0.107 0.000 2.449 161 Y HA 0.224 4.774 4.550 -0.001 0.000 0.254 161 Y C 1.014 176.939 175.900 0.042 0.000 1.140 161 Y CA 0.045 58.193 58.100 0.080 0.000 1.272 161 Y CB 0.237 38.762 38.460 0.109 0.000 1.114 161 Y HN 0.146 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.488 120.400 0.146 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.338 56.287 0.084 0.000 0.838 162 K CB 0.000 32.553 32.500 0.087 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543