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 149l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.817 176.300 -0.805 0.000 1.140 1 M CA 0.000 54.793 55.300 -0.846 0.000 0.988 1 M CB 0.000 31.640 32.600 -1.599 0.000 1.302 2 N N 1.340 119.624 118.700 -0.694 0.000 2.902 2 N HA 0.476 5.213 4.740 -0.005 0.000 0.268 2 N C -0.393 174.958 175.510 -0.266 0.000 1.450 2 N CA -0.979 51.867 53.050 -0.341 0.000 0.819 2 N CB 0.532 38.957 38.487 -0.104 0.000 1.540 2 N HN 0.608 nan 8.380 nan 0.000 0.545 3 L N -0.590 120.646 121.223 0.022 0.000 2.083 3 L HA 0.153 4.491 4.340 -0.005 0.000 0.209 3 L C 1.667 178.512 176.870 -0.041 0.000 1.083 3 L CA 1.549 56.452 54.840 0.106 0.000 0.752 3 L CB -1.025 41.204 42.059 0.284 0.000 0.899 3 L HN 0.681 nan 8.230 nan 0.000 0.433 4 F N 0.706 120.549 119.950 -0.179 0.000 2.043 4 F HA -0.272 4.252 4.527 -0.005 0.000 0.297 4 F C 2.557 178.080 175.800 -0.463 0.000 1.121 4 F CA 2.211 59.921 58.000 -0.485 0.000 1.199 4 F CB -0.433 38.361 39.000 -0.343 0.000 0.968 4 F HN 0.235 nan 8.300 nan 0.000 0.478 5 E N 0.158 120.034 120.200 -0.540 0.000 2.072 5 E HA -0.243 4.105 4.350 -0.005 0.000 0.191 5 E C 2.387 178.665 176.600 -0.537 0.000 0.985 5 E CA 1.688 57.738 56.400 -0.582 0.000 0.801 5 E CB -0.516 28.941 29.700 -0.405 0.000 0.750 5 E HN 0.545 nan 8.360 nan 0.000 0.452 6 M N -0.380 118.906 119.600 -0.522 0.000 2.065 6 M HA -0.193 4.285 4.480 -0.005 0.000 0.259 6 M C 1.522 177.620 176.300 -0.336 0.000 1.069 6 M CA 1.479 56.464 55.300 -0.525 0.000 1.110 6 M CB -0.134 32.240 32.600 -0.378 0.000 1.328 6 M HN 0.220 nan 8.290 nan 0.000 0.405 7 L N 0.448 121.458 121.223 -0.355 0.000 2.093 7 L HA -0.149 4.189 4.340 -0.005 0.000 0.208 7 L C 2.599 179.243 176.870 -0.376 0.000 1.085 7 L CA 1.693 56.341 54.840 -0.319 0.000 0.755 7 L CB -1.492 40.354 42.059 -0.354 0.000 0.904 7 L HN 0.493 nan 8.230 nan 0.000 0.435 8 R N -0.041 120.083 120.500 -0.626 0.000 2.103 8 R HA -0.203 4.134 4.340 -0.005 0.000 0.242 8 R C 2.286 178.395 176.300 -0.318 0.000 1.142 8 R CA 1.772 57.508 56.100 -0.607 0.000 0.960 8 R CB -0.183 29.578 30.300 -0.898 0.000 0.858 8 R HN 0.310 nan 8.270 nan 0.000 0.439 9 I N 0.608 121.033 120.570 -0.242 0.000 2.286 9 I HA -0.220 3.947 4.170 -0.005 0.000 0.245 9 I C 1.750 177.855 176.117 -0.019 0.000 1.104 9 I CA 1.164 62.411 61.300 -0.088 0.000 1.397 9 I CB -0.228 37.789 38.000 0.028 0.000 1.072 9 I HN 0.140 nan 8.210 nan 0.000 0.417 10 D N 0.175 120.581 120.400 0.011 0.000 2.137 10 D HA -0.156 4.481 4.640 -0.005 0.000 0.202 10 D C 2.055 178.376 176.300 0.036 0.000 0.970 10 D CA 1.144 55.179 54.000 0.058 0.000 0.837 10 D CB 0.055 40.923 40.800 0.114 0.000 0.981 10 D HN 0.238 nan 8.370 nan 0.000 0.475 11 E N 0.049 120.252 120.200 0.006 0.000 2.127 11 E HA 0.223 4.570 4.350 -0.005 0.000 0.191 11 E C 0.407 177.016 176.600 0.015 0.000 0.964 11 E CA 0.798 57.229 56.400 0.051 0.000 0.832 11 E CB 0.391 30.154 29.700 0.105 0.000 0.790 11 E HN 0.196 nan 8.360 nan 0.000 0.465 12 G N 0.138 108.905 108.800 -0.055 0.000 2.712 12 G HA2 -0.095 3.862 3.960 -0.005 0.000 0.686 12 G HA3 -0.095 3.862 3.960 -0.005 0.000 0.686 12 G C -1.412 173.441 174.900 -0.079 0.000 1.181 12 G CA -0.326 44.724 45.100 -0.084 0.000 0.762 12 G HN 0.323 nan 8.290 nan 0.000 0.641 13 L N 2.192 123.353 121.223 -0.104 0.000 2.287 13 L HA 0.817 5.154 4.340 -0.005 0.000 0.287 13 L C 0.453 177.285 176.870 -0.064 0.000 1.022 13 L CA -0.951 53.856 54.840 -0.055 0.000 0.814 13 L CB 0.915 42.941 42.059 -0.055 0.000 1.217 13 L HN 0.631 nan 8.230 nan 0.000 0.420 14 R N 6.051 126.526 120.500 -0.041 0.000 2.387 14 R HA 0.386 4.724 4.340 -0.005 0.000 0.314 14 R C 0.111 176.438 176.300 0.045 0.000 0.958 14 R CA -0.604 55.443 56.100 -0.088 0.000 0.846 14 R CB 1.529 31.606 30.300 -0.371 0.000 1.147 14 R HN 0.766 nan 8.270 nan 0.000 0.447 15 L N 1.380 122.623 121.223 0.033 0.000 2.592 15 L HA 0.158 4.495 4.340 -0.005 0.000 0.227 15 L C 0.220 177.137 176.870 0.078 0.000 1.127 15 L CA 0.826 55.702 54.840 0.059 0.000 0.884 15 L CB -0.055 42.026 42.059 0.037 0.000 1.065 15 L HN 0.340 nan 8.230 nan 0.000 0.457 16 K N 0.423 120.884 120.400 0.101 0.000 2.426 16 K HA 0.487 4.804 4.320 -0.005 0.000 0.251 16 K C -0.447 176.286 176.600 0.222 0.000 0.941 16 K CA -0.973 55.387 56.287 0.121 0.000 0.808 16 K CB 2.696 35.248 32.500 0.087 0.000 1.265 16 K HN -0.150 nan 8.250 nan 0.000 0.432 17 I N 2.313 123.002 120.570 0.199 0.000 3.058 17 I HA -0.148 4.020 4.170 -0.005 0.000 0.299 17 I C -0.214 176.137 176.117 0.390 0.000 1.238 17 I CA 0.708 62.154 61.300 0.243 0.000 1.423 17 I CB -0.578 37.461 38.000 0.065 0.000 1.330 17 I HN 0.643 nan 8.210 nan 0.000 0.589 18 Y N 2.219 122.649 120.300 0.217 0.000 2.677 18 Y HA 0.481 5.028 4.550 -0.005 0.000 0.334 18 Y C -1.400 174.625 175.900 0.209 0.000 1.196 18 Y CA -1.920 56.300 58.100 0.199 0.000 1.059 18 Y CB 0.627 39.160 38.460 0.122 0.000 1.315 18 Y HN 0.297 nan 8.280 nan 0.000 0.455 19 K N 3.443 123.894 120.400 0.085 0.000 2.263 19 K HA 0.185 4.502 4.320 -0.005 0.000 0.282 19 K C -0.547 176.015 176.600 -0.064 0.000 1.089 19 K CA -0.601 55.612 56.287 -0.124 0.000 0.907 19 K CB 0.328 32.759 32.500 -0.114 0.000 1.148 19 K HN 0.721 nan 8.250 nan 0.000 0.470 20 D N 2.241 122.517 120.400 -0.206 0.000 2.346 20 D HA -0.122 4.516 4.640 -0.005 0.000 0.236 20 D C 1.062 177.344 176.300 -0.031 0.000 1.259 20 D CA 0.175 54.155 54.000 -0.035 0.000 0.898 20 D CB 0.408 41.193 40.800 -0.025 0.000 1.178 20 D HN 0.602 nan 8.370 nan 0.000 0.457 21 T N -0.823 113.752 114.554 0.035 0.000 2.464 21 T HA -0.415 3.932 4.350 -0.005 0.000 0.245 21 T C 1.567 176.217 174.700 -0.083 0.000 1.298 21 T CA 2.144 64.249 62.100 0.007 0.000 1.152 21 T CB -0.979 67.912 68.868 0.039 0.000 0.854 21 T HN 0.709 nan 8.240 nan 0.000 0.428 22 E N 1.597 121.704 120.200 -0.155 0.000 2.265 22 E HA 0.051 4.398 4.350 -0.005 0.000 0.196 22 E C 1.739 178.042 176.600 -0.495 0.000 0.996 22 E CA 0.937 57.156 56.400 -0.302 0.000 0.832 22 E CB -0.674 28.822 29.700 -0.339 0.000 0.756 22 E HN 0.883 nan 8.360 nan 0.000 0.491 23 G N -1.307 107.192 108.800 -0.502 0.000 2.380 23 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.197 23 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.197 23 G C -0.154 174.423 174.900 -0.539 0.000 1.001 23 G CA -0.019 44.789 45.100 -0.488 0.000 0.668 23 G HN 0.163 nan 8.290 nan 0.000 0.483 24 Y N 0.187 120.354 120.300 -0.222 0.000 2.223 24 Y HA 0.552 5.099 4.550 -0.005 0.000 0.352 24 Y C 0.617 176.298 175.900 -0.366 0.000 1.293 24 Y CA -0.614 57.325 58.100 -0.269 0.000 1.601 24 Y CB 0.051 38.427 38.460 -0.139 0.000 1.407 24 Y HN 0.094 nan 8.280 nan 0.000 0.639 25 Y N 0.001 120.340 120.300 0.065 0.000 2.367 25 Y HA 0.419 4.967 4.550 -0.005 0.000 0.342 25 Y C 0.076 175.914 175.900 -0.103 0.000 0.979 25 Y CA -0.859 57.209 58.100 -0.053 0.000 1.161 25 Y CB 0.938 39.396 38.460 -0.003 0.000 1.155 25 Y HN 0.486 nan 8.280 nan 0.000 0.503 26 T N 4.450 118.937 114.554 -0.111 0.000 2.916 26 T HA 0.739 5.086 4.350 -0.005 0.000 0.292 26 T C -1.392 173.274 174.700 -0.058 0.000 1.064 26 T CA -0.677 61.303 62.100 -0.200 0.000 1.011 26 T CB 2.213 70.805 68.868 -0.460 0.000 1.152 26 T HN 0.415 nan 8.240 nan 0.000 0.510 27 I N -0.145 120.611 120.570 0.310 0.000 2.918 27 I HA 0.594 4.762 4.170 -0.005 0.000 0.301 27 I C 0.446 176.844 176.117 0.469 0.000 1.312 27 I CA 0.590 62.178 61.300 0.479 0.000 1.007 27 I CB 1.584 39.758 38.000 0.291 0.000 1.281 27 I HN 0.950 nan 8.210 nan 0.000 0.440 28 G N 5.099 114.115 108.800 0.360 0.000 2.574 28 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.286 28 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.286 28 G C -0.024 175.056 174.900 0.299 0.000 1.212 28 G CA 0.246 45.509 45.100 0.271 0.000 0.979 28 G HN 0.808 nan 8.290 nan 0.000 0.557 29 I N 3.108 123.876 120.570 0.331 0.000 2.352 29 I HA 0.403 4.570 4.170 -0.005 0.000 0.303 29 I C 1.623 178.032 176.117 0.487 0.000 1.194 29 I CA 1.423 62.924 61.300 0.336 0.000 1.518 29 I CB -0.054 38.142 38.000 0.327 0.000 1.489 29 I HN 1.619 nan 8.210 nan 0.000 0.702 30 G N 3.969 113.044 108.800 0.460 0.000 2.421 30 G HA2 -0.353 3.604 3.960 -0.005 0.000 0.300 30 G HA3 -0.353 3.604 3.960 -0.005 0.000 0.300 30 G C 0.226 175.356 174.900 0.384 0.000 0.974 30 G CA 0.187 45.559 45.100 0.453 0.000 1.062 30 G HN 0.790 nan 8.290 nan 0.000 0.514 31 H N -0.663 118.581 119.070 0.291 0.000 2.800 31 H HA 0.493 5.046 4.556 -0.005 0.000 0.291 31 H C 0.602 175.996 175.328 0.110 0.000 1.076 31 H CA -0.862 55.301 56.048 0.191 0.000 1.452 31 H CB 0.652 30.534 29.762 0.198 0.000 1.461 31 H HN 0.347 nan 8.280 nan 0.000 0.488 32 L N 6.117 127.113 121.223 -0.378 0.000 2.360 32 L HA 0.095 4.433 4.340 -0.005 0.000 0.276 32 L C -0.027 176.717 176.870 -0.210 0.000 1.121 32 L CA 0.189 54.898 54.840 -0.219 0.000 0.845 32 L CB 0.326 42.273 42.059 -0.187 0.000 1.143 32 L HN 0.843 nan 8.230 nan 0.000 0.452 33 L N 2.746 123.973 121.223 0.007 0.000 2.115 33 L HA 0.172 4.509 4.340 -0.005 0.000 0.200 33 L C 0.941 177.830 176.870 0.031 0.000 1.094 33 L CA 0.944 55.828 54.840 0.074 0.000 0.769 33 L CB -0.145 41.994 42.059 0.133 0.000 0.931 33 L HN 0.741 nan 8.230 nan 0.000 0.455 34 T N -2.396 112.207 114.554 0.081 0.000 2.883 34 T HA 0.237 4.584 4.350 -0.005 0.000 0.296 34 T C 0.338 175.070 174.700 0.053 0.000 1.117 34 T CA -0.710 61.424 62.100 0.058 0.000 1.006 34 T CB 1.872 70.809 68.868 0.116 0.000 1.191 34 T HN -0.083 nan 8.240 nan 0.000 0.508 35 K N 1.029 121.413 120.400 -0.027 0.000 2.166 35 K HA 0.120 4.437 4.320 -0.005 0.000 0.201 35 K C 1.217 177.879 176.600 0.103 0.000 1.052 35 K CA 0.295 56.545 56.287 -0.062 0.000 0.969 35 K CB -0.255 32.115 32.500 -0.216 0.000 0.761 35 K HN 0.644 nan 8.250 nan 0.000 0.459 36 S N 2.545 118.297 115.700 0.088 0.000 2.571 36 S HA -0.043 4.424 4.470 -0.005 0.000 0.298 36 S C -2.102 172.598 174.600 0.167 0.000 1.280 36 S CA -0.728 57.539 58.200 0.111 0.000 1.052 36 S CB 0.504 63.760 63.200 0.092 0.000 0.799 36 S HN -0.010 nan 8.310 nan 0.000 0.501 37 P HA 0.245 nan 4.420 nan 0.000 0.244 37 P C -0.657 176.782 177.300 0.233 0.000 1.632 37 P CA -0.093 63.084 63.100 0.128 0.000 0.944 37 P CB 0.098 31.831 31.700 0.055 0.000 1.569 38 S N 0.471 116.332 115.700 0.269 0.000 2.449 38 S HA 0.300 4.767 4.470 -0.005 0.000 0.310 38 S C 0.873 175.539 174.600 0.110 0.000 1.096 38 S CA -0.584 57.729 58.200 0.188 0.000 1.095 38 S CB 0.635 63.888 63.200 0.089 0.000 1.007 38 S HN -0.096 nan 8.310 nan 0.000 0.474 39 L N 6.025 127.243 121.223 -0.008 0.000 2.083 39 L HA 0.009 4.346 4.340 -0.005 0.000 0.209 39 L C 1.632 178.359 176.870 -0.239 0.000 1.083 39 L CA 1.989 56.623 54.840 -0.343 0.000 0.752 39 L CB -1.050 40.867 42.059 -0.238 0.000 0.899 39 L HN 0.710 nan 8.230 nan 0.000 0.433 40 N N -0.294 118.347 118.700 -0.098 0.000 2.104 40 N HA -0.191 4.546 4.740 -0.005 0.000 0.190 40 N C 1.865 177.341 175.510 -0.056 0.000 1.024 40 N CA 1.755 54.769 53.050 -0.061 0.000 0.853 40 N CB -0.410 38.063 38.487 -0.023 0.000 1.008 40 N HN 0.509 nan 8.380 nan 0.000 0.424 41 A N 0.695 123.493 122.820 -0.036 0.000 1.877 41 A HA -0.015 4.302 4.320 -0.005 0.000 0.216 41 A C 2.300 179.867 177.584 -0.029 0.000 1.186 41 A CA 1.840 53.871 52.037 -0.011 0.000 0.620 41 A CB -1.179 17.839 19.000 0.030 0.000 0.822 41 A HN 0.332 nan 8.150 nan 0.000 0.443 42 A N -0.026 122.740 122.820 -0.091 0.000 1.859 42 A HA -0.239 4.078 4.320 -0.005 0.000 0.217 42 A C 2.133 179.666 177.584 -0.084 0.000 1.198 42 A CA 2.010 53.974 52.037 -0.122 0.000 0.629 42 A CB -0.601 18.127 19.000 -0.453 0.000 0.830 42 A HN 0.490 nan 8.150 nan 0.000 0.446 43 K N -0.060 120.270 120.400 -0.117 0.000 2.034 43 K HA -0.186 4.131 4.320 -0.005 0.000 0.214 43 K C 2.328 178.911 176.600 -0.029 0.000 1.051 43 K CA 1.944 58.191 56.287 -0.067 0.000 0.931 43 K CB -0.544 31.916 32.500 -0.068 0.000 0.715 43 K HN 0.564 nan 8.250 nan 0.000 0.446 44 S N 1.296 116.980 115.700 -0.025 0.000 2.399 44 S HA -0.117 4.350 4.470 -0.005 0.000 0.231 44 S C 1.730 176.331 174.600 0.003 0.000 1.022 44 S CA 1.081 59.275 58.200 -0.009 0.000 0.983 44 S CB -0.110 63.085 63.200 -0.007 0.000 0.803 44 S HN 0.284 nan 8.310 nan 0.000 0.480 45 E N 0.922 121.127 120.200 0.009 0.000 2.112 45 E HA 0.037 4.384 4.350 -0.005 0.000 0.190 45 E C 2.078 178.704 176.600 0.043 0.000 0.979 45 E CA 0.308 56.726 56.400 0.030 0.000 0.814 45 E CB -0.431 29.294 29.700 0.042 0.000 0.762 45 E HN 0.373 nan 8.360 nan 0.000 0.460 46 L N 2.302 123.546 121.223 0.035 0.000 1.976 46 L HA -0.183 4.154 4.340 -0.005 0.000 0.209 46 L C 1.478 178.358 176.870 0.017 0.000 1.071 46 L CA 2.033 56.895 54.840 0.037 0.000 0.746 46 L CB -0.802 41.273 42.059 0.028 0.000 0.890 46 L HN -0.093 nan 8.230 nan 0.000 0.432 47 D N -0.015 120.390 120.400 0.008 0.000 2.133 47 D HA -0.236 4.401 4.640 -0.005 0.000 0.192 47 D C 2.119 178.422 176.300 0.005 0.000 1.001 47 D CA 1.654 55.656 54.000 0.003 0.000 0.844 47 D CB -0.182 40.617 40.800 -0.001 0.000 0.944 47 D HN 0.457 nan 8.370 nan 0.000 0.447 48 K N 0.516 120.922 120.400 0.010 0.000 2.026 48 K HA -0.049 4.268 4.320 -0.005 0.000 0.208 48 K C 2.232 178.838 176.600 0.010 0.000 1.048 48 K CA 1.112 57.405 56.287 0.010 0.000 0.929 48 K CB -0.201 32.308 32.500 0.016 0.000 0.713 48 K HN 0.072 nan 8.250 nan 0.000 0.439 49 A N 1.778 124.609 122.820 0.017 0.000 1.865 49 A HA -0.174 4.143 4.320 -0.005 0.000 0.217 49 A C 2.096 179.670 177.584 -0.017 0.000 1.191 49 A CA 1.439 53.479 52.037 0.005 0.000 0.623 49 A CB -0.416 18.588 19.000 0.006 0.000 0.826 49 A HN 0.110 nan 8.150 nan 0.000 0.444 50 I N -1.358 119.203 120.570 -0.016 0.000 2.406 50 I HA 0.032 4.199 4.170 -0.005 0.000 0.249 50 I C 1.907 178.017 176.117 -0.011 0.000 1.122 50 I CA 1.558 62.847 61.300 -0.018 0.000 1.431 50 I CB -1.642 36.350 38.000 -0.014 0.000 1.087 50 I HN 0.616 nan 8.210 nan 0.000 0.424 51 G N 2.194 110.990 108.800 -0.006 0.000 2.140 51 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.211 51 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.211 51 G C 0.324 175.221 174.900 -0.004 0.000 1.013 51 G CA 0.310 45.407 45.100 -0.005 0.000 0.705 51 G HN 0.645 nan 8.290 nan 0.000 0.508 52 R N -1.539 118.959 120.500 -0.003 0.000 2.690 52 R HA 0.471 4.808 4.340 -0.005 0.000 0.269 52 R C -1.173 175.126 176.300 -0.002 0.000 1.037 52 R CA -1.044 55.055 56.100 -0.003 0.000 0.877 52 R CB 0.301 30.599 30.300 -0.003 0.000 1.255 52 R HN 0.016 nan 8.270 nan 0.000 0.467 53 N N 0.929 119.627 118.700 -0.002 0.000 2.405 53 N HA 0.120 4.857 4.740 -0.005 0.000 0.260 53 N C -0.138 175.371 175.510 -0.001 0.000 1.152 53 N CA -0.127 52.922 53.050 -0.002 0.000 0.948 53 N CB 0.983 39.469 38.487 -0.002 0.000 1.111 53 N HN 0.520 nan 8.380 nan 0.000 0.485 54 C N 1.586 120.886 119.300 -0.000 0.000 2.674 54 C HA 0.115 4.573 4.460 -0.005 0.000 0.276 54 C C 1.406 176.398 174.990 0.003 0.000 1.300 54 C CA -0.330 58.689 59.018 0.003 0.000 1.732 54 C CB -1.234 26.510 27.740 0.007 0.000 2.076 54 C HN 0.919 nan 8.230 nan 0.000 0.548 55 N N -0.100 118.599 118.700 -0.002 0.000 2.741 55 N HA -0.134 4.603 4.740 -0.005 0.000 0.250 55 N C 0.679 176.187 175.510 -0.003 0.000 1.115 55 N CA 1.487 54.535 53.050 -0.004 0.000 0.724 55 N CB -1.257 37.229 38.487 -0.002 0.000 1.090 55 N HN 0.920 nan 8.380 nan 0.000 0.558 56 G N -2.757 106.042 108.800 -0.001 0.000 2.141 56 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.242 56 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.242 56 G C -0.214 174.704 174.900 0.031 0.000 0.982 56 G CA 0.194 45.298 45.100 0.006 0.000 0.662 56 G HN 0.986 nan 8.290 nan 0.000 0.527 57 V N 1.235 121.166 119.914 0.027 0.000 2.668 57 V HA 0.708 4.825 4.120 -0.005 0.000 0.304 57 V C 0.206 176.318 176.094 0.029 0.000 1.071 57 V CA -0.390 61.930 62.300 0.034 0.000 0.894 57 V CB 1.916 33.755 31.823 0.026 0.000 1.008 57 V HN 0.806 nan 8.190 nan 0.000 0.425 58 I N 1.457 122.049 120.570 0.038 0.000 2.957 58 I HA 0.919 5.087 4.170 -0.005 0.000 0.310 58 I C 0.371 176.505 176.117 0.028 0.000 1.063 58 I CA -0.560 60.758 61.300 0.030 0.000 1.033 58 I CB 2.438 40.459 38.000 0.034 0.000 1.230 58 I HN 0.656 nan 8.210 nan 0.000 0.447 59 T N -0.819 113.746 114.554 0.019 0.000 2.874 59 T HA 0.276 4.623 4.350 -0.005 0.000 0.281 59 T C 0.776 175.489 174.700 0.021 0.000 0.994 59 T CA -0.546 61.562 62.100 0.015 0.000 1.015 59 T CB 1.586 70.456 68.868 0.004 0.000 1.028 59 T HN 0.914 nan 8.240 nan 0.000 0.523 60 K N 0.448 120.860 120.400 0.021 0.000 2.097 60 K HA -0.163 4.154 4.320 -0.005 0.000 0.205 60 K C 1.244 177.843 176.600 -0.002 0.000 1.050 60 K CA 1.993 58.300 56.287 0.034 0.000 0.938 60 K CB -0.506 32.023 32.500 0.048 0.000 0.718 60 K HN 0.720 nan 8.250 nan 0.000 0.442 61 D N 0.677 121.063 120.400 -0.024 0.000 2.178 61 D HA -0.135 4.502 4.640 -0.005 0.000 0.201 61 D C 1.651 177.922 176.300 -0.048 0.000 0.980 61 D CA 1.149 55.114 54.000 -0.058 0.000 0.842 61 D CB 0.101 40.873 40.800 -0.047 0.000 0.948 61 D HN 0.373 nan 8.370 nan 0.000 0.472 62 E N 0.359 120.548 120.200 -0.018 0.000 2.031 62 E HA -0.145 4.202 4.350 -0.005 0.000 0.193 62 E C 2.215 178.819 176.600 0.007 0.000 0.994 62 E CA 0.945 57.339 56.400 -0.010 0.000 0.800 62 E CB -0.118 29.582 29.700 -0.000 0.000 0.752 62 E HN 0.260 nan 8.360 nan 0.000 0.447 63 A N 1.171 124.016 122.820 0.040 0.000 1.978 63 A HA -0.272 4.045 4.320 -0.005 0.000 0.220 63 A C 1.987 179.649 177.584 0.129 0.000 1.170 63 A CA 1.650 53.749 52.037 0.104 0.000 0.636 63 A CB -0.463 18.624 19.000 0.144 0.000 0.810 63 A HN 0.250 nan 8.150 nan 0.000 0.448 64 E N -0.356 119.839 120.200 -0.008 0.000 2.077 64 E HA -0.209 4.139 4.350 -0.005 0.000 0.193 64 E C 2.122 178.719 176.600 -0.006 0.000 0.989 64 E CA 1.272 57.563 56.400 -0.183 0.000 0.800 64 E CB -0.102 29.319 29.700 -0.465 0.000 0.746 64 E HN 0.564 nan 8.360 nan 0.000 0.452 65 K N 0.685 121.072 120.400 -0.021 0.000 2.148 65 K HA -0.139 4.178 4.320 -0.005 0.000 0.204 65 K C 2.205 178.820 176.600 0.026 0.000 1.050 65 K CA 0.644 56.929 56.287 -0.003 0.000 0.942 65 K CB -0.085 32.400 32.500 -0.025 0.000 0.724 65 K HN 0.226 nan 8.250 nan 0.000 0.446 66 L N 0.283 121.523 121.223 0.029 0.000 2.005 66 L HA -0.184 4.153 4.340 -0.005 0.000 0.207 66 L C 2.469 179.402 176.870 0.105 0.000 1.072 66 L CA 1.377 56.198 54.840 -0.031 0.000 0.744 66 L CB -0.515 41.474 42.059 -0.118 0.000 0.895 66 L HN 0.170 nan 8.230 nan 0.000 0.433 67 F N 1.666 121.685 119.950 0.114 0.000 2.065 67 F HA -0.305 4.220 4.527 -0.005 0.000 0.298 67 F C 2.326 178.249 175.800 0.205 0.000 1.112 67 F CA 1.927 60.071 58.000 0.240 0.000 1.212 67 F CB -0.438 38.735 39.000 0.289 0.000 0.975 67 F HN 0.198 nan 8.300 nan 0.000 0.476 68 N N 0.272 119.060 118.700 0.146 0.000 2.609 68 N HA -0.129 4.608 4.740 -0.005 0.000 0.190 68 N C 1.436 176.927 175.510 -0.032 0.000 1.157 68 N CA 0.814 53.877 53.050 0.022 0.000 0.918 68 N CB -0.191 38.346 38.487 0.083 0.000 0.978 68 N HN 0.640 nan 8.380 nan 0.000 0.448 69 Q N 0.323 120.110 119.800 -0.022 0.000 2.287 69 Q HA 0.001 4.338 4.340 -0.005 0.000 0.201 69 Q C 0.882 176.861 176.000 -0.035 0.000 0.946 69 Q CA 0.429 56.223 55.803 -0.014 0.000 0.868 69 Q CB 0.203 28.946 28.738 0.008 0.000 0.967 69 Q HN 0.160 nan 8.270 nan 0.000 0.516 70 D N 0.586 120.970 120.400 -0.026 0.000 2.182 70 D HA -0.124 4.513 4.640 -0.005 0.000 0.201 70 D C 1.850 178.036 176.300 -0.189 0.000 0.986 70 D CA 0.710 54.662 54.000 -0.079 0.000 0.847 70 D CB 0.050 40.876 40.800 0.043 0.000 0.942 70 D HN -0.006 nan 8.370 nan 0.000 0.467 71 V N 1.862 121.688 119.914 -0.147 0.000 2.227 71 V HA -0.266 3.852 4.120 -0.005 0.000 0.238 71 V C 2.271 178.339 176.094 -0.043 0.000 1.039 71 V CA 2.134 64.404 62.300 -0.050 0.000 0.990 71 V CB -0.784 30.981 31.823 -0.095 0.000 0.635 71 V HN 0.231 nan 8.190 nan 0.000 0.453 72 D N 1.202 121.583 120.400 -0.032 0.000 2.244 72 D HA -0.256 4.381 4.640 -0.005 0.000 0.197 72 D C 1.785 178.053 176.300 -0.053 0.000 1.006 72 D CA 2.151 56.136 54.000 -0.026 0.000 0.888 72 D CB -0.420 40.373 40.800 -0.011 0.000 0.912 72 D HN 0.429 nan 8.370 nan 0.000 0.452 73 A N 0.910 123.686 122.820 -0.074 0.000 1.855 73 A HA 0.159 4.476 4.320 -0.005 0.000 0.215 73 A C 2.576 180.091 177.584 -0.115 0.000 1.191 73 A CA 2.640 54.623 52.037 -0.090 0.000 0.613 73 A CB -1.235 17.703 19.000 -0.104 0.000 0.829 73 A HN 0.449 nan 8.150 nan 0.000 0.442 74 A N -0.592 122.137 122.820 -0.153 0.000 1.917 74 A HA -0.077 4.241 4.320 -0.005 0.000 0.219 74 A C 2.242 179.762 177.584 -0.106 0.000 1.182 74 A CA 1.986 53.930 52.037 -0.155 0.000 0.633 74 A CB -1.043 17.850 19.000 -0.178 0.000 0.819 74 A HN 0.432 nan 8.150 nan 0.000 0.448 75 V N -0.283 119.580 119.914 -0.086 0.000 2.407 75 V HA -0.257 3.860 4.120 -0.005 0.000 0.248 75 V C 2.650 178.644 176.094 -0.167 0.000 1.055 75 V CA 2.225 64.442 62.300 -0.139 0.000 1.049 75 V CB -0.768 31.001 31.823 -0.090 0.000 0.662 75 V HN 0.528 nan 8.190 nan 0.000 0.455 76 R N -0.102 120.330 120.500 -0.113 0.000 2.073 76 R HA -0.115 4.222 4.340 -0.005 0.000 0.234 76 R C 2.487 178.725 176.300 -0.103 0.000 1.134 76 R CA 1.528 57.568 56.100 -0.101 0.000 0.952 76 R CB -0.889 29.368 30.300 -0.071 0.000 0.850 76 R HN 0.592 nan 8.270 nan 0.000 0.433 77 G N 1.283 110.024 108.800 -0.098 0.000 2.446 77 G HA2 -0.268 3.690 3.960 -0.005 0.000 0.217 77 G HA3 -0.268 3.690 3.960 -0.005 0.000 0.217 77 G C 1.444 176.288 174.900 -0.094 0.000 1.168 77 G CA 0.826 45.875 45.100 -0.086 0.000 0.771 77 G HN 0.171 nan 8.290 nan 0.000 0.551 78 I N 0.486 120.980 120.570 -0.127 0.000 2.068 78 I HA -0.222 3.945 4.170 -0.005 0.000 0.238 78 I C 2.525 178.538 176.117 -0.173 0.000 1.046 78 I CA 1.165 62.368 61.300 -0.162 0.000 1.306 78 I CB -0.247 37.588 38.000 -0.274 0.000 1.023 78 I HN 0.099 nan 8.210 nan 0.000 0.399 79 L N 0.185 121.277 121.223 -0.219 0.000 2.633 79 L HA -0.084 4.253 4.340 -0.005 0.000 0.235 79 L C 1.641 178.462 176.870 -0.082 0.000 1.163 79 L CA 0.670 55.417 54.840 -0.154 0.000 0.859 79 L CB -0.434 41.535 42.059 -0.150 0.000 0.973 79 L HN 0.202 nan 8.230 nan 0.000 0.451 80 R N -0.613 119.843 120.500 -0.074 0.000 2.586 80 R HA 0.176 4.514 4.340 -0.005 0.000 0.336 80 R C 0.020 176.298 176.300 -0.037 0.000 1.060 80 R CA -0.158 55.913 56.100 -0.048 0.000 1.079 80 R CB 0.178 30.450 30.300 -0.046 0.000 1.317 80 R HN 0.136 nan 8.270 nan 0.000 0.568 81 N N 0.117 118.794 118.700 -0.038 0.000 2.321 81 N HA 0.242 4.979 4.740 -0.005 0.000 0.299 81 N C 0.328 175.833 175.510 -0.009 0.000 1.048 81 N CA 0.007 53.043 53.050 -0.023 0.000 0.836 81 N CB 2.009 40.482 38.487 -0.023 0.000 1.269 81 N HN 0.011 nan 8.380 nan 0.000 0.486 82 A N 4.257 127.075 122.820 -0.003 0.000 1.855 82 A HA -0.119 4.198 4.320 -0.005 0.000 0.215 82 A C 1.872 179.463 177.584 0.012 0.000 1.191 82 A CA 1.506 53.544 52.037 0.003 0.000 0.613 82 A CB -0.179 18.821 19.000 -0.000 0.000 0.829 82 A HN 0.780 nan 8.150 nan 0.000 0.442 83 K N -0.189 120.220 120.400 0.014 0.000 1.991 83 K HA 0.067 4.384 4.320 -0.005 0.000 0.207 83 K C 1.869 178.492 176.600 0.039 0.000 1.045 83 K CA 1.400 57.702 56.287 0.025 0.000 0.937 83 K CB -0.452 32.064 32.500 0.026 0.000 0.720 83 K HN 0.437 nan 8.250 nan 0.000 0.438 84 L N 1.494 122.740 121.223 0.039 0.000 2.046 84 L HA -0.163 4.174 4.340 -0.005 0.000 0.208 84 L C 2.608 179.527 176.870 0.082 0.000 1.077 84 L CA 1.279 56.156 54.840 0.061 0.000 0.747 84 L CB -0.640 41.450 42.059 0.052 0.000 0.896 84 L HN 0.180 nan 8.230 nan 0.000 0.432 85 K N 0.637 121.064 120.400 0.044 0.000 2.015 85 K HA -0.207 4.110 4.320 -0.005 0.000 0.216 85 K C -0.406 176.265 176.600 0.118 0.000 1.052 85 K CA 2.210 58.533 56.287 0.060 0.000 0.937 85 K CB -1.062 31.449 32.500 0.019 0.000 0.719 85 K HN 0.202 nan 8.250 nan 0.000 0.446 86 P HA -0.143 nan 4.420 nan 0.000 0.214 86 P C 1.737 179.096 177.300 0.099 0.000 1.163 86 P CA 1.141 64.288 63.100 0.078 0.000 0.883 86 P CB -0.159 31.569 31.700 0.046 0.000 0.788 87 V N -0.384 119.588 119.914 0.096 0.000 2.215 87 V HA -0.311 3.806 4.120 -0.005 0.000 0.249 87 V C 2.555 178.744 176.094 0.158 0.000 1.054 87 V CA 2.371 64.731 62.300 0.100 0.000 1.012 87 V CB -1.694 30.186 31.823 0.096 0.000 0.639 87 V HN -0.008 nan 8.190 nan 0.000 0.448 88 Y N 1.133 121.472 120.300 0.064 0.000 2.102 88 Y HA -0.343 4.204 4.550 -0.005 0.000 0.280 88 Y C 2.445 178.389 175.900 0.073 0.000 1.178 88 Y CA 2.289 60.437 58.100 0.080 0.000 1.146 88 Y CB -0.553 37.948 38.460 0.069 0.000 0.968 88 Y HN 0.344 nan 8.280 nan 0.000 0.504 89 D N -0.610 119.973 120.400 0.305 0.000 2.149 89 D HA -0.210 4.428 4.640 -0.005 0.000 0.194 89 D C 2.339 178.679 176.300 0.067 0.000 1.001 89 D CA 1.915 56.032 54.000 0.194 0.000 0.849 89 D CB -0.492 40.400 40.800 0.153 0.000 0.939 89 D HN 0.469 nan 8.370 nan 0.000 0.449 90 S N -0.818 114.923 115.700 0.068 0.000 2.603 90 S HA 0.057 4.525 4.470 -0.005 0.000 0.220 90 S C 0.909 175.547 174.600 0.063 0.000 0.967 90 S CA -0.301 57.932 58.200 0.056 0.000 0.920 90 S CB -0.070 63.163 63.200 0.055 0.000 0.773 90 S HN 0.082 nan 8.310 nan 0.000 0.529 91 L N 2.284 123.514 121.223 0.011 0.000 2.421 91 L HA 0.439 4.776 4.340 -0.005 0.000 0.263 91 L C 0.092 176.929 176.870 -0.054 0.000 1.122 91 L CA -0.935 53.922 54.840 0.028 0.000 0.804 91 L CB 0.826 42.881 42.059 -0.008 0.000 1.150 91 L HN 0.363 nan 8.230 nan 0.000 0.457 92 D N 0.362 120.738 120.400 -0.040 0.000 2.329 92 D HA 0.313 4.950 4.640 -0.005 0.000 0.246 92 D C 0.829 177.053 176.300 -0.126 0.000 1.111 92 D CA -0.155 53.798 54.000 -0.078 0.000 0.941 92 D CB 1.250 42.000 40.800 -0.083 0.000 1.169 92 D HN 0.544 nan 8.370 nan 0.000 0.441 93 A N 1.029 123.788 122.820 -0.100 0.000 1.903 93 A HA -0.208 4.109 4.320 -0.005 0.000 0.219 93 A C 2.143 179.663 177.584 -0.106 0.000 1.191 93 A CA 2.164 54.154 52.037 -0.078 0.000 0.638 93 A CB -1.264 17.733 19.000 -0.005 0.000 0.823 93 A HN 0.501 nan 8.150 nan 0.000 0.451 94 V N -0.584 119.222 119.914 -0.180 0.000 2.515 94 V HA -0.234 3.883 4.120 -0.005 0.000 0.250 94 V C 2.533 178.386 176.094 -0.402 0.000 1.058 94 V CA 2.165 64.231 62.300 -0.389 0.000 1.064 94 V CB -0.897 30.557 31.823 -0.616 0.000 0.675 94 V HN 0.502 nan 8.190 nan 0.000 0.461 95 R N -0.023 120.307 120.500 -0.283 0.000 2.090 95 R HA -0.034 4.303 4.340 -0.005 0.000 0.228 95 R C 2.607 178.842 176.300 -0.108 0.000 1.110 95 R CA 1.054 57.033 56.100 -0.200 0.000 0.973 95 R CB -0.247 29.996 30.300 -0.095 0.000 0.869 95 R HN 0.524 nan 8.270 nan 0.000 0.440 96 R N -0.070 120.354 120.500 -0.127 0.000 2.091 96 R HA -0.158 4.180 4.340 -0.005 0.000 0.238 96 R C 2.356 178.668 176.300 0.020 0.000 1.136 96 R CA 1.621 57.662 56.100 -0.097 0.000 0.959 96 R CB -0.832 29.288 30.300 -0.300 0.000 0.856 96 R HN 0.278 nan 8.270 nan 0.000 0.437 97 C N 0.810 120.094 119.300 -0.027 0.000 2.401 97 C HA -0.145 4.312 4.460 -0.005 0.000 0.276 97 C C 3.073 178.042 174.990 -0.037 0.000 1.233 97 C CA 0.861 59.893 59.018 0.023 0.000 1.753 97 C CB -1.203 26.582 27.740 0.075 0.000 2.029 97 C HN 0.619 nan 8.230 nan 0.000 0.478 98 A N -0.128 122.558 122.820 -0.223 0.000 1.898 98 A HA -0.094 4.223 4.320 -0.005 0.000 0.216 98 A C 2.044 179.517 177.584 -0.186 0.000 1.181 98 A CA 1.514 53.304 52.037 -0.411 0.000 0.620 98 A CB -0.584 17.743 19.000 -1.121 0.000 0.819 98 A HN 0.469 nan 8.150 nan 0.000 0.442 99 L N 0.018 121.267 121.223 0.043 0.000 2.027 99 L HA -0.086 4.252 4.340 -0.005 0.000 0.206 99 L C 2.252 179.246 176.870 0.206 0.000 1.074 99 L CA 1.725 56.725 54.840 0.266 0.000 0.745 99 L CB -0.575 41.696 42.059 0.353 0.000 0.898 99 L HN 0.429 nan 8.230 nan 0.000 0.433 100 I N -0.213 120.490 120.570 0.222 0.000 2.208 100 I HA -0.329 3.838 4.170 -0.005 0.000 0.245 100 I C 2.400 178.709 176.117 0.319 0.000 1.097 100 I CA 1.480 62.950 61.300 0.284 0.000 1.363 100 I CB -0.664 37.518 38.000 0.302 0.000 1.051 100 I HN 0.434 nan 8.210 nan 0.000 0.413 101 N N 1.159 119.967 118.700 0.179 0.000 2.094 101 N HA -0.220 4.518 4.740 -0.005 0.000 0.191 101 N C 1.924 177.567 175.510 0.222 0.000 1.023 101 N CA 1.839 54.979 53.050 0.149 0.000 0.857 101 N CB -0.112 38.427 38.487 0.086 0.000 1.013 101 N HN 0.311 nan 8.380 nan 0.000 0.426 102 M N -0.106 119.588 119.600 0.157 0.000 2.067 102 M HA -0.146 4.331 4.480 -0.005 0.000 0.260 102 M C 2.240 178.610 176.300 0.115 0.000 1.069 102 M CA 1.165 56.508 55.300 0.072 0.000 1.117 102 M CB -0.244 32.316 32.600 -0.067 0.000 1.334 102 M HN -0.059 nan 8.290 nan 0.000 0.407 103 V N 0.062 120.066 119.914 0.151 0.000 2.282 103 V HA -0.315 3.802 4.120 -0.005 0.000 0.249 103 V C 2.091 178.275 176.094 0.149 0.000 1.057 103 V CA 2.102 64.475 62.300 0.123 0.000 1.032 103 V CB -0.780 31.109 31.823 0.110 0.000 0.645 103 V HN 0.313 nan 8.190 nan 0.000 0.447 104 F N -0.084 119.911 119.950 0.075 0.000 2.126 104 F HA -0.237 4.287 4.527 -0.005 0.000 0.299 104 F C 2.665 178.531 175.800 0.110 0.000 1.096 104 F CA 2.263 60.320 58.000 0.095 0.000 1.255 104 F CB -0.356 38.725 39.000 0.136 0.000 0.997 104 F HN 0.126 nan 8.300 nan 0.000 0.479 105 Q N 0.064 120.069 119.800 0.342 0.000 2.124 105 Q HA -0.190 4.147 4.340 -0.005 0.000 0.202 105 Q C 1.537 177.658 176.000 0.203 0.000 0.977 105 Q CA 1.920 57.888 55.803 0.275 0.000 0.850 105 Q CB 0.017 28.930 28.738 0.291 0.000 0.901 105 Q HN 0.544 nan 8.270 nan 0.000 0.429 106 M N -3.394 116.292 119.600 0.144 0.000 2.414 106 M HA 0.418 4.895 4.480 -0.005 0.000 0.393 106 M C 0.246 176.584 176.300 0.064 0.000 1.055 106 M CA 0.214 55.577 55.300 0.105 0.000 0.937 106 M CB 1.442 34.103 32.600 0.102 0.000 1.631 106 M HN 0.068 nan 8.290 nan 0.000 0.567 107 G N 2.106 110.934 108.800 0.046 0.000 2.755 107 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.686 107 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.686 107 G C -0.020 174.884 174.900 0.008 0.000 1.427 107 G CA 0.198 45.298 45.100 0.000 0.000 0.873 107 G HN 0.637 nan 8.290 nan 0.000 0.580 108 E N -0.454 119.736 120.200 -0.017 0.000 2.147 108 E HA -0.175 4.172 4.350 -0.005 0.000 0.199 108 E C 2.533 179.136 176.600 0.005 0.000 1.005 108 E CA 2.225 58.620 56.400 -0.008 0.000 0.810 108 E CB -0.080 29.600 29.700 -0.034 0.000 0.736 108 E HN 0.607 nan 8.360 nan 0.000 0.460 109 T N -0.801 113.750 114.554 -0.005 0.000 2.698 109 T HA -0.076 4.272 4.350 -0.005 0.000 0.260 109 T C 1.637 176.335 174.700 -0.005 0.000 1.044 109 T CA 1.164 63.260 62.100 -0.008 0.000 1.149 109 T CB -0.666 68.190 68.868 -0.019 0.000 0.864 109 T HN 0.433 nan 8.240 nan 0.000 0.419 110 G N 1.244 110.045 108.800 0.001 0.000 2.529 110 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.219 110 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.219 110 G C 1.701 176.626 174.900 0.043 0.000 1.177 110 G CA 1.372 46.464 45.100 -0.013 0.000 0.773 110 G HN 0.442 nan 8.290 nan 0.000 0.573 111 V N 1.552 121.568 119.914 0.169 0.000 2.295 111 V HA -0.126 3.992 4.120 -0.005 0.000 0.246 111 V C 3.273 179.558 176.094 0.319 0.000 1.049 111 V CA 2.016 64.514 62.300 0.331 0.000 1.024 111 V CB -0.912 30.995 31.823 0.139 0.000 0.648 111 V HN 0.500 nan 8.190 nan 0.000 0.447 112 A N 0.247 123.147 122.820 0.133 0.000 2.216 112 A HA 0.057 4.374 4.320 -0.005 0.000 0.214 112 A C 2.053 179.667 177.584 0.050 0.000 1.160 112 A CA 1.315 53.404 52.037 0.087 0.000 0.725 112 A CB -0.667 18.358 19.000 0.042 0.000 0.784 112 A HN 0.575 nan 8.150 nan 0.000 0.472 113 G N -2.242 106.548 108.800 -0.017 0.000 3.189 113 G HA2 0.315 4.272 3.960 -0.005 0.000 0.225 113 G HA3 0.315 4.272 3.960 -0.005 0.000 0.225 113 G C 0.038 174.807 174.900 -0.219 0.000 1.159 113 G CA -0.200 44.822 45.100 -0.131 0.000 0.763 113 G HN 0.323 nan 8.290 nan 0.000 0.549 114 F N 2.252 122.189 119.950 -0.022 0.000 2.759 114 F HA 0.228 4.752 4.527 -0.006 0.000 0.322 114 F C 1.948 177.736 175.800 -0.019 0.000 1.199 114 F CA -0.466 57.524 58.000 -0.017 0.000 1.272 114 F CB -0.126 38.850 39.000 -0.038 0.000 1.467 114 F HN -0.034 nan 8.300 nan 0.000 0.561 115 T N -0.793 113.820 114.554 0.098 0.000 2.635 115 T HA -0.328 4.020 4.350 -0.005 0.000 0.265 115 T C 1.976 176.710 174.700 0.056 0.000 1.058 115 T CA 2.089 64.224 62.100 0.059 0.000 1.162 115 T CB -0.123 68.758 68.868 0.021 0.000 0.859 115 T HN 0.341 nan 8.240 nan 0.000 0.449 116 N N 0.978 119.716 118.700 0.064 0.000 2.051 116 N HA -0.017 4.720 4.740 -0.005 0.000 0.192 116 N C 2.364 177.890 175.510 0.026 0.000 1.049 116 N CA 1.523 54.597 53.050 0.039 0.000 0.845 116 N CB -0.842 37.669 38.487 0.040 0.000 1.031 116 N HN 0.375 nan 8.380 nan 0.000 0.425 117 S N 1.667 117.402 115.700 0.058 0.000 2.374 117 S HA -0.073 4.394 4.470 -0.005 0.000 0.227 117 S C 2.190 176.749 174.600 -0.070 0.000 1.037 117 S CA 0.835 59.029 58.200 -0.009 0.000 1.024 117 S CB -0.520 62.672 63.200 -0.013 0.000 0.861 117 S HN 0.242 nan 8.310 nan 0.000 0.456 118 L N 0.874 122.089 121.223 -0.014 0.000 2.083 118 L HA -0.102 4.235 4.340 -0.005 0.000 0.209 118 L C 2.810 179.651 176.870 -0.049 0.000 1.083 118 L CA 1.230 56.045 54.840 -0.042 0.000 0.752 118 L CB -0.427 41.647 42.059 0.024 0.000 0.899 118 L HN 0.264 nan 8.230 nan 0.000 0.433 119 R N 0.220 120.701 120.500 -0.031 0.000 2.073 119 R HA -0.178 4.159 4.340 -0.005 0.000 0.234 119 R C 2.392 178.642 176.300 -0.085 0.000 1.134 119 R CA 1.598 57.671 56.100 -0.044 0.000 0.952 119 R CB -0.133 30.150 30.300 -0.029 0.000 0.850 119 R HN 0.261 nan 8.270 nan 0.000 0.433 120 M N 0.495 120.036 119.600 -0.099 0.000 2.065 120 M HA -0.218 4.259 4.480 -0.005 0.000 0.259 120 M C 2.302 178.467 176.300 -0.225 0.000 1.069 120 M CA 1.777 56.987 55.300 -0.150 0.000 1.110 120 M CB -0.472 32.056 32.600 -0.120 0.000 1.328 120 M HN 0.185 nan 8.290 nan 0.000 0.405 121 L N -0.302 120.809 121.223 -0.188 0.000 2.043 121 L HA -0.273 4.064 4.340 -0.005 0.000 0.212 121 L C 2.678 179.447 176.870 -0.168 0.000 1.075 121 L CA 1.544 56.284 54.840 -0.166 0.000 0.752 121 L CB -0.980 40.981 42.059 -0.163 0.000 0.891 121 L HN 0.470 nan 8.230 nan 0.000 0.432 122 Q N -0.009 119.720 119.800 -0.119 0.000 2.170 122 Q HA -0.238 4.100 4.340 -0.005 0.000 0.203 122 Q C 2.181 178.097 176.000 -0.140 0.000 0.976 122 Q CA 1.503 57.257 55.803 -0.082 0.000 0.858 122 Q CB 0.076 28.788 28.738 -0.044 0.000 0.907 122 Q HN 0.601 nan 8.270 nan 0.000 0.433 123 Q N -0.299 119.381 119.800 -0.200 0.000 2.378 123 Q HA -0.031 4.307 4.340 -0.005 0.000 0.205 123 Q C -0.075 175.690 176.000 -0.391 0.000 0.954 123 Q CA 0.480 56.144 55.803 -0.233 0.000 0.901 123 Q CB 0.401 29.026 28.738 -0.187 0.000 0.981 123 Q HN 0.160 nan 8.270 nan 0.000 0.483 124 K N -0.128 119.863 120.400 -0.681 0.000 3.330 124 K HA -0.136 4.181 4.320 -0.005 0.000 0.284 124 K C -0.857 174.888 176.600 -1.423 0.000 1.264 124 K CA 0.202 55.653 56.287 -1.393 0.000 0.832 124 K CB -0.914 31.101 32.500 -0.809 0.000 1.394 124 K HN 0.136 nan 8.250 nan 0.000 0.516 125 R N 0.197 120.166 120.500 -0.886 0.000 3.785 125 R HA 0.105 4.443 4.340 -0.005 0.000 0.255 125 R C 0.553 176.677 176.300 -0.293 0.000 1.485 125 R CA -0.404 55.402 56.100 -0.490 0.000 1.555 125 R CB -0.168 29.973 30.300 -0.265 0.000 1.362 125 R HN 0.271 nan 8.270 nan 0.000 0.702 126 W N 0.776 122.062 121.300 -0.023 0.000 2.301 126 W HA -0.268 4.392 4.660 -0.000 0.000 0.325 126 W C 1.181 177.699 176.519 -0.003 0.000 1.250 126 W CA 1.113 58.452 57.345 -0.009 0.000 1.261 126 W CB -0.230 29.239 29.460 0.015 0.000 1.157 126 W HN 0.367 nan 8.180 nan 0.000 0.473 127 D N -0.348 120.178 120.400 0.209 0.000 2.144 127 D HA -0.153 4.484 4.640 -0.005 0.000 0.199 127 D C 1.820 178.159 176.300 0.065 0.000 0.984 127 D CA 1.571 55.645 54.000 0.124 0.000 0.834 127 D CB -0.243 40.608 40.800 0.087 0.000 0.955 127 D HN 0.252 nan 8.370 nan 0.000 0.465 128 E N 0.165 120.380 120.200 0.026 0.000 2.047 128 E HA -0.139 4.208 4.350 -0.005 0.000 0.191 128 E C 2.141 178.745 176.600 0.006 0.000 0.987 128 E CA 0.934 57.333 56.400 -0.003 0.000 0.799 128 E CB -0.064 29.612 29.700 -0.040 0.000 0.752 128 E HN 0.239 nan 8.360 nan 0.000 0.449 129 A N 1.327 124.149 122.820 0.003 0.000 1.883 129 A HA -0.226 4.091 4.320 -0.005 0.000 0.217 129 A C 2.386 179.994 177.584 0.040 0.000 1.186 129 A CA 2.048 54.082 52.037 -0.005 0.000 0.624 129 A CB -0.935 18.056 19.000 -0.016 0.000 0.822 129 A HN 0.335 nan 8.150 nan 0.000 0.444 130 A N -0.670 122.205 122.820 0.091 0.000 1.883 130 A HA -0.047 4.270 4.320 -0.005 0.000 0.217 130 A C 2.229 179.845 177.584 0.054 0.000 1.186 130 A CA 1.973 54.079 52.037 0.115 0.000 0.624 130 A CB -1.055 18.028 19.000 0.138 0.000 0.822 130 A HN 0.490 nan 8.150 nan 0.000 0.444 131 V N 0.583 120.513 119.914 0.028 0.000 2.490 131 V HA -0.241 3.876 4.120 -0.005 0.000 0.250 131 V C 2.363 178.447 176.094 -0.016 0.000 1.061 131 V CA 2.211 64.503 62.300 -0.014 0.000 1.064 131 V CB -1.151 30.668 31.823 -0.007 0.000 0.670 131 V HN 0.633 nan 8.190 nan 0.000 0.461 132 N N 0.465 119.176 118.700 0.017 0.000 2.039 132 N HA -0.110 4.627 4.740 -0.005 0.000 0.193 132 N C 1.651 177.210 175.510 0.082 0.000 1.044 132 N CA 1.560 54.634 53.050 0.040 0.000 0.847 132 N CB -0.392 38.121 38.487 0.043 0.000 1.030 132 N HN 0.389 nan 8.380 nan 0.000 0.422 133 L N -0.011 121.280 121.223 0.113 0.000 2.187 133 L HA -0.102 4.235 4.340 -0.005 0.000 0.213 133 L C 1.978 178.942 176.870 0.157 0.000 1.100 133 L CA 1.027 56.010 54.840 0.237 0.000 0.765 133 L CB -0.466 41.788 42.059 0.326 0.000 0.904 133 L HN 0.184 nan 8.230 nan 0.000 0.437 134 A N 0.387 123.168 122.820 -0.065 0.000 2.248 134 A HA -0.116 4.202 4.320 -0.005 0.000 0.210 134 A C 1.825 179.108 177.584 -0.502 0.000 1.174 134 A CA 0.985 52.710 52.037 -0.521 0.000 0.750 134 A CB -0.338 18.315 19.000 -0.579 0.000 0.780 134 A HN 0.500 nan 8.150 nan 0.000 0.478 135 K N 0.334 120.661 120.400 -0.121 0.000 2.455 135 K HA 0.156 4.473 4.320 -0.005 0.000 0.206 135 K C 0.023 176.695 176.600 0.119 0.000 1.027 135 K CA 0.285 56.548 56.287 -0.040 0.000 1.113 135 K CB -0.048 32.440 32.500 -0.020 0.000 0.850 135 K HN 0.339 nan 8.250 nan 0.000 0.503 136 S N 0.760 116.624 115.700 0.273 0.000 2.624 136 S HA 0.284 4.751 4.470 -0.005 0.000 0.263 136 S C 1.096 175.907 174.600 0.353 0.000 1.287 136 S CA -0.853 57.585 58.200 0.396 0.000 0.990 136 S CB 1.418 65.065 63.200 0.745 0.000 0.950 136 S HN 0.082 nan 8.310 nan 0.000 0.561 137 R N -0.287 120.394 120.500 0.302 0.000 2.092 137 R HA -0.066 4.271 4.340 -0.005 0.000 0.231 137 R C 1.918 178.409 176.300 0.319 0.000 1.119 137 R CA 1.221 57.466 56.100 0.241 0.000 0.970 137 R CB -1.236 29.169 30.300 0.175 0.000 0.864 137 R HN 0.921 nan 8.270 nan 0.000 0.440 138 W N 1.249 122.685 121.300 0.225 0.000 2.289 138 W HA -0.355 4.302 4.660 -0.005 0.000 0.331 138 W C 2.118 178.755 176.519 0.197 0.000 1.283 138 W CA 1.867 59.356 57.345 0.241 0.000 1.252 138 W CB -1.324 28.362 29.460 0.376 0.000 1.153 138 W HN 0.190 nan 8.180 nan 0.000 0.467 139 Y N 1.642 121.851 120.300 -0.151 0.000 2.114 139 Y HA -0.334 4.214 4.550 -0.004 0.000 0.282 139 Y C 2.587 178.353 175.900 -0.224 0.000 1.165 139 Y CA 2.789 60.604 58.100 -0.476 0.000 1.148 139 Y CB -1.219 37.111 38.460 -0.217 0.000 0.972 139 Y HN 0.180 nan 8.280 nan 0.000 0.504 140 N N -0.390 118.395 118.700 0.142 0.000 2.309 140 N HA -0.181 4.556 4.740 -0.005 0.000 0.182 140 N C 1.643 177.133 175.510 -0.033 0.000 1.018 140 N CA 1.067 54.161 53.050 0.074 0.000 0.876 140 N CB -0.011 38.561 38.487 0.143 0.000 0.972 140 N HN 0.612 nan 8.380 nan 0.000 0.434 141 Q N -0.521 119.271 119.800 -0.014 0.000 1.994 141 Q HA -0.040 4.297 4.340 -0.005 0.000 0.198 141 Q C 0.364 176.320 176.000 -0.074 0.000 0.976 141 Q CA 1.277 57.082 55.803 0.003 0.000 0.828 141 Q CB 0.152 28.948 28.738 0.097 0.000 0.894 141 Q HN 0.271 nan 8.270 nan 0.000 0.432 142 T N -1.680 112.778 114.554 -0.160 0.000 3.253 142 T HA 0.288 4.635 4.350 -0.005 0.000 0.391 142 T C -2.523 171.912 174.700 -0.442 0.000 1.527 142 T CA -1.852 60.125 62.100 -0.205 0.000 1.268 142 T CB 1.186 70.004 68.868 -0.084 0.000 1.126 142 T HN -0.076 nan 8.240 nan 0.000 0.620 143 P HA -0.104 nan 4.420 nan 0.000 0.215 143 P C 1.209 178.202 177.300 -0.511 0.000 1.157 143 P CA 1.207 63.895 63.100 -0.687 0.000 0.868 143 P CB 0.092 31.516 31.700 -0.460 0.000 0.788 144 N N -0.738 117.783 118.700 -0.298 0.000 2.084 144 N HA -0.156 4.581 4.740 -0.005 0.000 0.190 144 N C 2.027 177.420 175.510 -0.196 0.000 1.030 144 N CA 0.882 53.806 53.050 -0.210 0.000 0.849 144 N CB -0.361 38.042 38.487 -0.139 0.000 1.012 144 N HN 0.032 nan 8.380 nan 0.000 0.423 145 R N 0.927 121.329 120.500 -0.163 0.000 2.073 145 R HA -0.056 4.281 4.340 -0.005 0.000 0.234 145 R C 2.156 178.389 176.300 -0.111 0.000 1.134 145 R CA 1.394 57.451 56.100 -0.072 0.000 0.952 145 R CB -0.256 30.048 30.300 0.007 0.000 0.850 145 R HN 0.198 nan 8.270 nan 0.000 0.433 146 A N 1.277 123.883 122.820 -0.357 0.000 1.865 146 A HA -0.228 4.089 4.320 -0.005 0.000 0.217 146 A C 2.116 179.518 177.584 -0.303 0.000 1.191 146 A CA 1.777 53.433 52.037 -0.636 0.000 0.623 146 A CB -0.619 17.582 19.000 -1.331 0.000 0.826 146 A HN 0.388 nan 8.150 nan 0.000 0.444 147 K N -0.684 119.544 120.400 -0.287 0.000 2.074 147 K HA -0.190 4.127 4.320 -0.005 0.000 0.209 147 K C 2.377 178.938 176.600 -0.066 0.000 1.048 147 K CA 1.661 57.902 56.287 -0.076 0.000 0.926 147 K CB -0.183 32.270 32.500 -0.078 0.000 0.713 147 K HN 0.455 nan 8.250 nan 0.000 0.444 148 R N -0.082 120.339 120.500 -0.132 0.000 2.081 148 R HA -0.112 4.226 4.340 -0.005 0.000 0.235 148 R C 2.295 178.562 176.300 -0.054 0.000 1.131 148 R CA 1.421 57.404 56.100 -0.195 0.000 0.960 148 R CB -0.310 29.757 30.300 -0.388 0.000 0.856 148 R HN 0.062 nan 8.270 nan 0.000 0.436 149 V N 1.221 121.164 119.914 0.048 0.000 2.307 149 V HA -0.203 3.914 4.120 -0.005 0.000 0.245 149 V C 2.260 178.388 176.094 0.057 0.000 1.045 149 V CA 1.568 63.913 62.300 0.075 0.000 1.024 149 V CB -0.333 31.645 31.823 0.257 0.000 0.651 149 V HN 0.261 nan 8.190 nan 0.000 0.449 150 I N 0.006 120.703 120.570 0.212 0.000 2.226 150 I HA -0.245 3.922 4.170 -0.005 0.000 0.245 150 I C 2.535 178.761 176.117 0.181 0.000 1.100 150 I CA 1.774 63.264 61.300 0.317 0.000 1.374 150 I CB -0.488 37.687 38.000 0.292 0.000 1.057 150 I HN 0.307 nan 8.210 nan 0.000 0.413 151 T N -0.009 114.587 114.554 0.069 0.000 2.803 151 T HA -0.163 4.184 4.350 -0.005 0.000 0.269 151 T C 1.796 176.478 174.700 -0.030 0.000 1.052 151 T CA 1.935 64.045 62.100 0.018 0.000 1.136 151 T CB -0.281 68.567 68.868 -0.033 0.000 0.864 151 T HN 0.405 nan 8.240 nan 0.000 0.467 152 T N 1.335 115.842 114.554 -0.079 0.000 2.951 152 T HA 0.030 4.377 4.350 -0.005 0.000 0.268 152 T C 1.469 176.037 174.700 -0.220 0.000 1.073 152 T CA 0.640 62.619 62.100 -0.203 0.000 1.134 152 T CB -0.338 68.354 68.868 -0.294 0.000 0.884 152 T HN 0.256 nan 8.240 nan 0.000 0.479 153 F N 1.490 121.379 119.950 -0.103 0.000 2.113 153 F HA 0.136 4.661 4.527 -0.003 0.000 0.297 153 F C 2.546 178.190 175.800 -0.259 0.000 1.103 153 F CA 0.505 58.422 58.000 -0.137 0.000 1.248 153 F CB -0.441 38.583 39.000 0.040 0.000 0.999 153 F HN -0.028 nan 8.300 nan 0.000 0.475 154 R N -0.070 120.495 120.500 0.108 0.000 2.075 154 R HA -0.170 4.167 4.340 -0.005 0.000 0.230 154 R C 2.347 178.553 176.300 -0.157 0.000 1.140 154 R CA 2.478 58.606 56.100 0.048 0.000 0.928 154 R CB -0.654 29.693 30.300 0.080 0.000 0.834 154 R HN 0.400 nan 8.270 nan 0.000 0.429 155 T N -3.483 110.985 114.554 -0.143 0.000 2.985 155 T HA 0.099 4.446 4.350 -0.005 0.000 0.266 155 T C 1.383 175.913 174.700 -0.283 0.000 1.076 155 T CA 0.772 62.765 62.100 -0.177 0.000 1.135 155 T CB 0.047 68.849 68.868 -0.111 0.000 0.890 155 T HN 0.498 nan 8.240 nan 0.000 0.480 156 G N 1.648 110.233 108.800 -0.358 0.000 2.176 156 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.252 156 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.252 156 G C 0.227 174.907 174.900 -0.367 0.000 1.024 156 G CA 0.838 45.689 45.100 -0.416 0.000 0.755 156 G HN 1.320 nan 8.290 nan 0.000 0.507 157 T N -5.128 109.221 114.554 -0.342 0.000 2.838 157 T HA 0.571 4.918 4.350 -0.005 0.000 0.292 157 T C 0.405 174.907 174.700 -0.330 0.000 1.113 157 T CA -0.370 61.536 62.100 -0.323 0.000 1.008 157 T CB 1.111 69.912 68.868 -0.112 0.000 1.259 157 T HN 0.284 nan 8.240 nan 0.000 0.520 158 W N 0.349 121.664 121.300 0.025 0.000 3.290 158 W HA 0.213 4.871 4.660 -0.003 0.000 0.287 158 W C 1.141 177.746 176.519 0.143 0.000 1.288 158 W CA -0.445 56.967 57.345 0.110 0.000 1.725 158 W CB 0.007 29.495 29.460 0.046 0.000 1.103 158 W HN 0.722 nan 8.180 nan 0.000 0.670 159 D N 0.945 121.476 120.400 0.219 0.000 2.172 159 D HA -0.246 4.391 4.640 -0.005 0.000 0.196 159 D C 2.146 178.491 176.300 0.076 0.000 0.999 159 D CA 1.810 55.884 54.000 0.124 0.000 0.856 159 D CB -0.632 40.196 40.800 0.047 0.000 0.934 159 D HN 0.229 nan 8.370 nan 0.000 0.453 160 A N -0.701 122.133 122.820 0.023 0.000 2.216 160 A HA -0.116 4.201 4.320 -0.005 0.000 0.214 160 A C 1.225 178.556 177.584 -0.423 0.000 1.160 160 A CA 0.722 52.639 52.037 -0.201 0.000 0.725 160 A CB -0.398 18.434 19.000 -0.281 0.000 0.784 160 A HN 0.251 nan 8.150 nan 0.000 0.472 161 Y N -0.916 119.433 120.300 0.081 0.000 2.430 161 Y HA 0.168 4.715 4.550 -0.005 0.000 0.248 161 Y C 1.967 177.880 175.900 0.021 0.000 1.108 161 Y CA 0.033 58.168 58.100 0.058 0.000 1.264 161 Y CB 0.297 38.829 38.460 0.121 0.000 1.172 161 Y HN 0.181 nan 8.280 nan 0.000 0.520 162 K N 0.441 120.937 120.400 0.161 0.000 2.063 162 K HA -0.101 4.216 4.320 -0.005 0.000 0.208 162 K C -0.109 176.513 176.600 0.036 0.000 1.048 162 K CA 1.329 57.669 56.287 0.087 0.000 0.928 162 K CB -0.052 32.501 32.500 0.089 0.000 0.713 162 K HN 0.115 nan 8.250 nan 0.000 0.442 163 N N 0.845 119.553 118.700 0.013 0.000 2.791 163 N HA 0.166 4.903 4.740 -0.005 0.000 0.265 163 N C -1.175 174.323 175.510 -0.020 0.000 1.580 163 N CA -0.210 52.837 53.050 -0.004 0.000 0.809 163 N CB 0.855 39.338 38.487 -0.007 0.000 1.178 163 N HN -0.081 nan 8.380 nan 0.000 0.499 164 L N 0.000 121.213 121.223 -0.016 0.000 2.949 164 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 164 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 164 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502