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 219l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI 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 0.000 175.773 176.300 -0.878 0.000 1.140 1 M CA 0.000 54.782 55.300 -0.864 0.000 0.988 1 M CB 0.000 31.669 32.600 -1.552 0.000 1.302 2 N N 2.073 120.327 118.700 -0.744 0.000 3.039 2 N HA 0.466 5.206 4.740 -0.001 0.000 0.257 2 N C -0.139 175.199 175.510 -0.287 0.000 1.497 2 N CA -0.782 52.052 53.050 -0.360 0.000 0.861 2 N CB 0.344 38.795 38.487 -0.060 0.000 1.479 2 N HN 0.596 nan 8.380 nan 0.000 0.547 3 I N -0.314 120.200 120.570 -0.093 0.000 2.248 3 I HA -0.063 4.106 4.170 -0.001 0.000 0.248 3 I C 1.084 177.050 176.117 -0.253 0.000 1.107 3 I CA 1.477 62.668 61.300 -0.182 0.000 1.373 3 I CB -0.542 37.305 38.000 -0.255 0.000 1.055 3 I HN 0.609 nan 8.210 nan 0.000 0.418 4 F N 0.857 120.744 119.950 -0.106 0.000 2.113 4 F HA -0.141 4.385 4.527 -0.001 0.000 0.297 4 F C 2.527 178.380 175.800 0.089 0.000 1.103 4 F CA 1.781 59.783 58.000 0.003 0.000 1.248 4 F CB -0.769 38.204 39.000 -0.045 0.000 0.999 4 F HN 0.090 nan 8.300 nan 0.000 0.475 5 E N -0.108 120.163 120.200 0.119 0.000 2.110 5 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 5 E C 2.207 178.746 176.600 -0.102 0.000 0.988 5 E CA 1.287 57.678 56.400 -0.015 0.000 0.804 5 E CB -0.302 29.306 29.700 -0.153 0.000 0.745 5 E HN 0.429 nan 8.360 nan 0.000 0.458 6 M N 0.677 120.136 119.600 -0.235 0.000 2.086 6 M HA -0.173 4.306 4.480 -0.001 0.000 0.261 6 M C 2.040 178.250 176.300 -0.151 0.000 1.067 6 M CA 1.514 56.598 55.300 -0.360 0.000 1.116 6 M CB 0.039 32.378 32.600 -0.436 0.000 1.348 6 M HN 0.111 nan 8.290 nan 0.000 0.407 7 L N -0.331 120.835 121.223 -0.095 0.000 2.291 7 L HA -0.127 4.212 4.340 -0.001 0.000 0.214 7 L C 2.528 179.340 176.870 -0.096 0.000 1.120 7 L CA 0.640 55.419 54.840 -0.102 0.000 0.799 7 L CB -0.489 41.443 42.059 -0.213 0.000 0.925 7 L HN 0.325 nan 8.230 nan 0.000 0.446 8 R N 0.831 121.301 120.500 -0.049 0.000 2.115 8 R HA -0.115 4.225 4.340 -0.001 0.000 0.230 8 R C 1.970 178.234 176.300 -0.060 0.000 1.111 8 R CA 1.441 57.460 56.100 -0.134 0.000 0.976 8 R CB -0.366 29.898 30.300 -0.060 0.000 0.870 8 R HN 0.264 nan 8.270 nan 0.000 0.445 9 I N 0.381 120.956 120.570 0.008 0.000 2.202 9 I HA -0.219 3.950 4.170 -0.001 0.000 0.242 9 I C 1.399 177.564 176.117 0.081 0.000 1.091 9 I CA 1.465 62.806 61.300 0.068 0.000 1.368 9 I CB -0.242 37.864 38.000 0.176 0.000 1.058 9 I HN 0.170 nan 8.210 nan 0.000 0.410 10 D N 0.348 120.818 120.400 0.117 0.000 2.183 10 D HA -0.125 4.515 4.640 -0.001 0.000 0.203 10 D C 2.043 178.390 176.300 0.079 0.000 0.969 10 D CA 1.040 55.115 54.000 0.124 0.000 0.842 10 D CB -0.017 40.892 40.800 0.181 0.000 0.957 10 D HN 0.342 nan 8.370 nan 0.000 0.484 11 E N -0.135 120.084 120.200 0.033 0.000 2.340 11 E HA 0.222 4.571 4.350 -0.001 0.000 0.198 11 E C 1.356 177.959 176.600 0.005 0.000 0.961 11 E CA 0.473 56.905 56.400 0.053 0.000 0.905 11 E CB 0.789 30.520 29.700 0.053 0.000 0.884 11 E HN 0.176 nan 8.360 nan 0.000 0.491 12 G N 1.677 110.448 108.800 -0.049 0.000 2.750 12 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.228 12 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.228 12 G C -0.863 173.977 174.900 -0.101 0.000 1.367 12 G CA -0.082 44.971 45.100 -0.079 0.000 0.871 12 G HN 0.204 nan 8.290 nan 0.000 0.560 13 L N -0.229 120.932 121.223 -0.104 0.000 2.476 13 L HA 0.851 5.190 4.340 -0.001 0.000 0.269 13 L C -0.181 176.640 176.870 -0.081 0.000 0.965 13 L CA -0.674 54.120 54.840 -0.076 0.000 0.845 13 L CB 1.701 43.719 42.059 -0.069 0.000 1.259 13 L HN 0.801 nan 8.230 nan 0.000 0.403 14 R N 5.645 126.122 120.500 -0.038 0.000 2.561 14 R HA 0.488 4.827 4.340 -0.001 0.000 0.297 14 R C -0.117 176.245 176.300 0.104 0.000 0.969 14 R CA -0.713 55.366 56.100 -0.035 0.000 0.879 14 R CB 1.970 32.117 30.300 -0.255 0.000 1.178 14 R HN 0.746 nan 8.270 nan 0.000 0.445 15 L N 1.327 122.592 121.223 0.071 0.000 2.607 15 L HA 0.177 4.516 4.340 -0.001 0.000 0.228 15 L C 0.451 177.378 176.870 0.095 0.000 1.123 15 L CA 0.369 55.256 54.840 0.078 0.000 0.890 15 L CB -0.083 42.001 42.059 0.042 0.000 1.103 15 L HN 0.371 nan 8.230 nan 0.000 0.468 16 K N 0.669 121.147 120.400 0.129 0.000 2.318 16 K HA 0.446 4.766 4.320 -0.001 0.000 0.249 16 K C -0.288 176.439 176.600 0.212 0.000 0.942 16 K CA -0.593 55.771 56.287 0.128 0.000 0.808 16 K CB 1.511 34.068 32.500 0.095 0.000 1.189 16 K HN -0.124 nan 8.250 nan 0.000 0.428 17 I N 4.819 125.477 120.570 0.148 0.000 2.845 17 I HA -0.030 4.139 4.170 -0.001 0.000 0.296 17 I C -0.208 176.069 176.117 0.267 0.000 1.216 17 I CA 0.603 61.993 61.300 0.149 0.000 1.438 17 I CB -0.203 37.824 38.000 0.045 0.000 1.342 17 I HN 0.666 nan 8.210 nan 0.000 0.577 18 Y N 4.251 124.659 120.300 0.180 0.000 2.644 18 Y HA 0.617 5.166 4.550 -0.001 0.000 0.338 18 Y C -1.202 174.806 175.900 0.180 0.000 1.119 18 Y CA -1.576 56.620 58.100 0.161 0.000 1.060 18 Y CB 0.958 39.475 38.460 0.095 0.000 1.294 18 Y HN 0.246 nan 8.280 nan 0.000 0.472 19 K N 2.404 122.938 120.400 0.223 0.000 2.185 19 K HA 0.207 4.526 4.320 -0.001 0.000 0.269 19 K C -0.918 175.767 176.600 0.142 0.000 0.987 19 K CA -0.745 55.553 56.287 0.018 0.000 0.865 19 K CB 1.279 33.734 32.500 -0.075 0.000 1.090 19 K HN 0.871 nan 8.250 nan 0.000 0.450 20 D N 0.723 121.138 120.400 0.025 0.000 2.398 20 D HA -0.074 4.566 4.640 -0.001 0.000 0.264 20 D C 1.223 177.545 176.300 0.038 0.000 1.263 20 D CA -0.171 53.905 54.000 0.126 0.000 1.037 20 D CB -0.066 40.795 40.800 0.101 0.000 1.101 20 D HN 0.550 nan 8.370 nan 0.000 0.551 21 T N -2.923 111.659 114.554 0.048 0.000 2.849 21 T HA -0.166 4.184 4.350 -0.001 0.000 0.270 21 T C 1.041 175.688 174.700 -0.088 0.000 1.066 21 T CA 1.062 63.161 62.100 -0.002 0.000 1.130 21 T CB -0.292 68.595 68.868 0.031 0.000 0.864 21 T HN 0.438 nan 8.240 nan 0.000 0.481 22 E N 0.965 121.052 120.200 -0.188 0.000 2.479 22 E HA 0.257 4.606 4.350 -0.001 0.000 0.193 22 E C 1.557 177.768 176.600 -0.648 0.000 1.049 22 E CA 0.507 56.657 56.400 -0.417 0.000 0.870 22 E CB 0.067 29.424 29.700 -0.571 0.000 0.944 22 E HN 0.740 nan 8.360 nan 0.000 0.492 23 G N 1.449 109.984 108.800 -0.442 0.000 2.137 23 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.237 23 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.237 23 G C -0.410 174.235 174.900 -0.425 0.000 1.002 23 G CA -0.078 44.798 45.100 -0.374 0.000 0.702 23 G HN 0.124 nan 8.290 nan 0.000 0.515 24 Y N -0.562 119.615 120.300 -0.205 0.000 2.334 24 Y HA 0.627 5.176 4.550 -0.001 0.000 0.328 24 Y C 0.716 176.444 175.900 -0.286 0.000 1.130 24 Y CA -2.117 55.830 58.100 -0.255 0.000 1.163 24 Y CB 0.560 38.941 38.460 -0.132 0.000 1.207 24 Y HN 0.172 nan 8.280 nan 0.000 0.471 25 Y N 1.433 121.787 120.300 0.090 0.000 2.544 25 Y HA 0.278 4.828 4.550 -0.001 0.000 0.330 25 Y C 0.677 176.488 175.900 -0.148 0.000 1.136 25 Y CA 0.112 58.183 58.100 -0.049 0.000 1.417 25 Y CB 0.210 38.658 38.460 -0.020 0.000 1.229 25 Y HN 0.508 nan 8.280 nan 0.000 0.532 26 T N 4.352 118.799 114.554 -0.178 0.000 2.841 26 T HA 0.733 5.082 4.350 -0.001 0.000 0.296 26 T C -1.298 173.133 174.700 -0.448 0.000 1.166 26 T CA -0.714 61.151 62.100 -0.392 0.000 1.007 26 T CB 2.162 70.587 68.868 -0.738 0.000 1.253 26 T HN 0.495 nan 8.240 nan 0.000 0.511 27 I N -0.565 119.929 120.570 -0.127 0.000 3.093 27 I HA 0.580 4.749 4.170 -0.001 0.000 0.308 27 I C 0.490 176.799 176.117 0.319 0.000 1.303 27 I CA 0.440 61.835 61.300 0.158 0.000 0.975 27 I CB 1.597 39.681 38.000 0.140 0.000 1.286 27 I HN 0.937 nan 8.210 nan 0.000 0.459 28 G N 4.498 113.495 108.800 0.329 0.000 2.531 28 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.274 28 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.274 28 G C -0.128 174.897 174.900 0.209 0.000 1.159 28 G CA 0.324 45.554 45.100 0.218 0.000 0.969 28 G HN 0.764 nan 8.290 nan 0.000 0.554 29 I N 2.800 123.447 120.570 0.128 0.000 2.318 29 I HA 0.476 4.645 4.170 -0.001 0.000 0.285 29 I C 1.411 177.664 176.117 0.227 0.000 1.127 29 I CA 0.960 62.255 61.300 -0.009 0.000 1.243 29 I CB 0.283 37.968 38.000 -0.526 0.000 1.498 29 I HN 1.796 nan 8.210 nan 0.000 0.535 30 G N 2.893 111.900 108.800 0.345 0.000 2.225 30 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.267 30 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.267 30 G C 0.211 175.273 174.900 0.271 0.000 1.024 30 G CA 0.057 45.391 45.100 0.390 0.000 0.784 30 G HN 0.738 nan 8.290 nan 0.000 0.507 31 H N -0.360 118.810 119.070 0.167 0.000 2.934 31 H HA 0.502 5.057 4.556 -0.001 0.000 0.273 31 H C 0.725 176.045 175.328 -0.012 0.000 1.121 31 H CA -0.768 55.319 56.048 0.066 0.000 1.451 31 H CB 0.355 30.175 29.762 0.098 0.000 1.469 31 H HN 0.373 nan 8.280 nan 0.000 0.476 32 L N 5.686 126.620 121.223 -0.482 0.000 2.462 32 L HA 0.052 4.392 4.340 -0.001 0.000 0.272 32 L C -0.127 176.548 176.870 -0.325 0.000 1.166 32 L CA 0.482 55.130 54.840 -0.319 0.000 0.880 32 L CB 0.270 42.180 42.059 -0.248 0.000 1.142 32 L HN 0.862 nan 8.230 nan 0.000 0.473 33 L N 3.143 124.305 121.223 -0.101 0.000 2.200 33 L HA 0.255 4.594 4.340 -0.001 0.000 0.200 33 L C 0.824 177.676 176.870 -0.030 0.000 1.072 33 L CA 0.753 55.589 54.840 -0.007 0.000 0.787 33 L CB -0.022 42.078 42.059 0.069 0.000 0.957 33 L HN 0.805 nan 8.230 nan 0.000 0.459 34 T N -2.023 112.518 114.554 -0.022 0.000 2.827 34 T HA 0.195 4.544 4.350 -0.001 0.000 0.328 34 T C -0.478 174.154 174.700 -0.113 0.000 1.598 34 T CA -0.631 61.438 62.100 -0.052 0.000 1.043 34 T CB 1.531 70.415 68.868 0.027 0.000 1.447 34 T HN -0.032 nan 8.240 nan 0.000 0.491 35 K N 0.926 121.176 120.400 -0.249 0.000 2.393 35 K HA 0.235 4.554 4.320 -0.001 0.000 0.193 35 K C 0.888 177.441 176.600 -0.078 0.000 1.026 35 K CA -0.056 55.956 56.287 -0.458 0.000 1.064 35 K CB 0.365 32.462 32.500 -0.673 0.000 0.833 35 K HN 0.449 nan 8.250 nan 0.000 0.521 36 S N 1.659 117.365 115.700 0.010 0.000 2.562 36 S HA 0.084 4.553 4.470 -0.001 0.000 0.281 36 S C -1.779 172.937 174.600 0.193 0.000 1.333 36 S CA -1.331 56.920 58.200 0.086 0.000 1.052 36 S CB 0.655 63.897 63.200 0.071 0.000 0.884 36 S HN -0.047 nan 8.310 nan 0.000 0.506 37 P HA 0.092 nan 4.420 nan 0.000 0.241 37 P C 0.072 177.556 177.300 0.307 0.000 1.191 37 P CA 0.248 63.463 63.100 0.191 0.000 0.771 37 P CB 0.016 31.781 31.700 0.108 0.000 0.929 38 S N 0.349 116.191 115.700 0.236 0.000 2.489 38 S HA 0.190 4.660 4.470 -0.001 0.000 0.277 38 S C 1.006 175.621 174.600 0.024 0.000 1.230 38 S CA -0.652 57.629 58.200 0.136 0.000 1.053 38 S CB 0.133 63.367 63.200 0.058 0.000 0.955 38 S HN -0.136 nan 8.310 nan 0.000 0.488 39 L N 6.043 127.204 121.223 -0.105 0.000 2.291 39 L HA 0.086 4.426 4.340 -0.001 0.000 0.214 39 L C 1.756 178.459 176.870 -0.279 0.000 1.120 39 L CA 1.596 56.166 54.840 -0.452 0.000 0.799 39 L CB -0.596 41.275 42.059 -0.313 0.000 0.925 39 L HN 0.644 nan 8.230 nan 0.000 0.446 40 N N 0.288 118.910 118.700 -0.130 0.000 2.135 40 N HA -0.099 4.640 4.740 -0.001 0.000 0.186 40 N C 1.872 177.336 175.510 -0.077 0.000 1.027 40 N CA 1.510 54.509 53.050 -0.085 0.000 0.849 40 N CB -0.396 38.066 38.487 -0.042 0.000 1.002 40 N HN 0.473 nan 8.380 nan 0.000 0.425 41 A N 1.250 124.037 122.820 -0.055 0.000 1.940 41 A HA -0.053 4.266 4.320 -0.001 0.000 0.219 41 A C 2.379 179.933 177.584 -0.051 0.000 1.176 41 A CA 2.062 54.079 52.037 -0.032 0.000 0.631 41 A CB -0.782 18.220 19.000 0.003 0.000 0.814 41 A HN 0.340 nan 8.150 nan 0.000 0.446 42 A N -0.432 122.318 122.820 -0.116 0.000 1.902 42 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 42 A C 2.105 179.624 177.584 -0.108 0.000 1.181 42 A CA 1.906 53.863 52.037 -0.133 0.000 0.623 42 A CB -0.396 18.389 19.000 -0.358 0.000 0.818 42 A HN 0.521 nan 8.150 nan 0.000 0.443 43 K N -0.434 119.887 120.400 -0.131 0.000 2.097 43 K HA -0.080 4.240 4.320 -0.001 0.000 0.205 43 K C 2.440 179.012 176.600 -0.046 0.000 1.050 43 K CA 1.226 57.464 56.287 -0.082 0.000 0.938 43 K CB -0.170 32.282 32.500 -0.080 0.000 0.718 43 K HN 0.446 nan 8.250 nan 0.000 0.442 44 S N 0.800 116.474 115.700 -0.043 0.000 2.348 44 S HA -0.163 4.307 4.470 -0.001 0.000 0.221 44 S C 1.800 176.393 174.600 -0.013 0.000 1.033 44 S CA 1.222 59.408 58.200 -0.024 0.000 1.010 44 S CB -0.121 63.066 63.200 -0.021 0.000 0.891 44 S HN 0.197 nan 8.310 nan 0.000 0.442 45 E N 0.848 121.043 120.200 -0.009 0.000 2.110 45 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 45 E C 2.079 178.692 176.600 0.021 0.000 0.988 45 E CA 0.848 57.255 56.400 0.011 0.000 0.804 45 E CB -0.652 29.060 29.700 0.020 0.000 0.745 45 E HN 0.466 nan 8.360 nan 0.000 0.458 46 L N 1.913 123.143 121.223 0.012 0.000 2.012 46 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 46 L C 1.559 178.427 176.870 -0.003 0.000 1.073 46 L CA 1.966 56.813 54.840 0.012 0.000 0.748 46 L CB -0.573 41.488 42.059 0.003 0.000 0.891 46 L HN -0.074 nan 8.230 nan 0.000 0.431 47 D N -0.338 120.058 120.400 -0.007 0.000 2.117 47 D HA -0.241 4.398 4.640 -0.001 0.000 0.197 47 D C 2.124 178.420 176.300 -0.007 0.000 0.987 47 D CA 1.571 55.566 54.000 -0.008 0.000 0.829 47 D CB -0.131 40.663 40.800 -0.010 0.000 0.961 47 D HN 0.446 nan 8.370 nan 0.000 0.460 48 K N 0.779 121.177 120.400 -0.003 0.000 2.097 48 K HA -0.091 4.229 4.320 -0.001 0.000 0.206 48 K C 1.954 178.553 176.600 -0.002 0.000 1.049 48 K CA 1.410 57.696 56.287 -0.001 0.000 0.933 48 K CB -0.036 32.466 32.500 0.003 0.000 0.717 48 K HN 0.031 nan 8.250 nan 0.000 0.442 49 A N 0.943 123.762 122.820 -0.002 0.000 1.929 49 A HA -0.054 4.266 4.320 -0.001 0.000 0.216 49 A C 1.969 179.532 177.584 -0.036 0.000 1.176 49 A CA 1.062 53.087 52.037 -0.020 0.000 0.628 49 A CB -0.287 18.688 19.000 -0.042 0.000 0.816 49 A HN 0.305 nan 8.150 nan 0.000 0.444 50 I N -1.304 119.247 120.570 -0.031 0.000 2.584 50 I HA 0.085 4.254 4.170 -0.001 0.000 0.255 50 I C 1.905 178.014 176.117 -0.015 0.000 1.145 50 I CA 1.351 62.635 61.300 -0.026 0.000 1.462 50 I CB -1.511 36.477 38.000 -0.020 0.000 1.102 50 I HN 0.539 nan 8.210 nan 0.000 0.433 51 G N 2.281 111.075 108.800 -0.011 0.000 2.131 51 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.223 51 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.223 51 G C 0.410 175.306 174.900 -0.006 0.000 0.990 51 G CA 0.377 45.473 45.100 -0.007 0.000 0.671 51 G HN 0.588 nan 8.290 nan 0.000 0.521 52 R N -1.789 118.708 120.500 -0.006 0.000 2.733 52 R HA 0.475 4.814 4.340 -0.001 0.000 0.272 52 R C -1.186 175.111 176.300 -0.006 0.000 1.029 52 R CA -0.926 55.171 56.100 -0.005 0.000 0.888 52 R CB 0.144 30.442 30.300 -0.004 0.000 1.251 52 R HN 0.009 nan 8.270 nan 0.000 0.464 53 N N 0.750 119.447 118.700 -0.005 0.000 2.402 53 N HA 0.029 4.769 4.740 -0.001 0.000 0.259 53 N C 0.721 176.228 175.510 -0.005 0.000 1.167 53 N CA 0.417 53.464 53.050 -0.006 0.000 0.949 53 N CB 1.228 39.712 38.487 -0.005 0.000 1.212 53 N HN 0.661 nan 8.380 nan 0.000 0.493 54 T N -0.029 114.522 114.554 -0.006 0.000 3.031 54 T HA 0.027 4.377 4.350 -0.001 0.000 0.254 54 T C 0.949 175.648 174.700 -0.003 0.000 1.060 54 T CA 0.145 62.243 62.100 -0.003 0.000 1.135 54 T CB -0.064 68.803 68.868 -0.001 0.000 0.896 54 T HN 0.508 nan 8.240 nan 0.000 0.472 55 N N 0.879 119.574 118.700 -0.008 0.000 2.776 55 N HA -0.152 4.587 4.740 -0.001 0.000 0.250 55 N C 0.925 176.430 175.510 -0.008 0.000 1.112 55 N CA 1.491 54.536 53.050 -0.009 0.000 0.733 55 N CB -1.627 36.858 38.487 -0.004 0.000 1.097 55 N HN 1.193 nan 8.380 nan 0.000 0.558 56 G N -2.744 106.050 108.800 -0.009 0.000 2.162 56 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 56 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 56 G C -0.062 174.850 174.900 0.019 0.000 0.976 56 G CA 0.534 45.631 45.100 -0.005 0.000 0.655 56 G HN 0.904 nan 8.290 nan 0.000 0.533 57 V N 1.625 121.550 119.914 0.019 0.000 2.735 57 V HA 0.819 4.938 4.120 -0.001 0.000 0.310 57 V C 0.511 176.620 176.094 0.024 0.000 1.061 57 V CA -0.431 61.886 62.300 0.028 0.000 0.913 57 V CB 1.943 33.779 31.823 0.022 0.000 1.005 57 V HN 0.718 nan 8.190 nan 0.000 0.428 58 I N 0.576 121.165 120.570 0.032 0.000 3.145 58 I HA 0.882 5.051 4.170 -0.001 0.000 0.313 58 I C 0.151 176.283 176.117 0.025 0.000 1.122 58 I CA -0.625 60.690 61.300 0.025 0.000 0.987 58 I CB 2.535 40.551 38.000 0.027 0.000 1.236 58 I HN 0.663 nan 8.210 nan 0.000 0.453 59 T N -1.043 113.523 114.554 0.020 0.000 2.881 59 T HA 0.320 4.670 4.350 -0.001 0.000 0.278 59 T C 0.750 175.464 174.700 0.023 0.000 0.982 59 T CA -0.487 61.624 62.100 0.018 0.000 0.989 59 T CB 1.808 70.683 68.868 0.012 0.000 1.058 59 T HN 0.895 nan 8.240 nan 0.000 0.529 60 K N -0.042 120.370 120.400 0.020 0.000 2.097 60 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 60 K C 1.593 178.210 176.600 0.030 0.000 1.049 60 K CA 1.645 57.946 56.287 0.023 0.000 0.933 60 K CB -0.230 32.278 32.500 0.014 0.000 0.717 60 K HN 0.594 nan 8.250 nan 0.000 0.442 61 D N 0.619 121.033 120.400 0.022 0.000 2.144 61 D HA -0.130 4.509 4.640 -0.001 0.000 0.200 61 D C 1.671 177.990 176.300 0.031 0.000 0.978 61 D CA 1.112 55.126 54.000 0.024 0.000 0.833 61 D CB 0.098 40.905 40.800 0.013 0.000 0.961 61 D HN 0.357 nan 8.370 nan 0.000 0.470 62 E N 0.583 120.798 120.200 0.025 0.000 2.072 62 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 62 E C 2.115 178.736 176.600 0.035 0.000 0.985 62 E CA 0.826 57.239 56.400 0.021 0.000 0.801 62 E CB 0.016 29.723 29.700 0.011 0.000 0.750 62 E HN 0.150 nan 8.360 nan 0.000 0.452 63 A N 1.306 124.156 122.820 0.049 0.000 1.883 63 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 63 A C 1.942 179.609 177.584 0.138 0.000 1.186 63 A CA 1.700 53.784 52.037 0.078 0.000 0.624 63 A CB -0.471 18.570 19.000 0.069 0.000 0.822 63 A HN 0.160 nan 8.150 nan 0.000 0.444 64 E N -0.797 119.484 120.200 0.134 0.000 2.204 64 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 64 E C 2.059 178.778 176.600 0.199 0.000 0.989 64 E CA 1.251 57.777 56.400 0.210 0.000 0.824 64 E CB -0.044 29.733 29.700 0.129 0.000 0.756 64 E HN 0.651 nan 8.360 nan 0.000 0.477 65 K N 0.500 120.969 120.400 0.115 0.000 2.062 65 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 65 K C 2.017 178.681 176.600 0.107 0.000 1.051 65 K CA 0.701 57.038 56.287 0.084 0.000 0.941 65 K CB 0.038 32.560 32.500 0.038 0.000 0.719 65 K HN 0.088 nan 8.250 nan 0.000 0.440 66 L N 0.326 121.604 121.223 0.092 0.000 2.042 66 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 66 L C 2.424 179.460 176.870 0.277 0.000 1.076 66 L CA 1.131 56.007 54.840 0.060 0.000 0.749 66 L CB -0.552 41.438 42.059 -0.115 0.000 0.893 66 L HN 0.221 nan 8.230 nan 0.000 0.432 67 F N 1.379 121.434 119.950 0.175 0.000 2.069 67 F HA -0.252 4.275 4.527 -0.001 0.000 0.298 67 F C 2.511 178.507 175.800 0.328 0.000 1.113 67 F CA 1.592 59.764 58.000 0.287 0.000 1.214 67 F CB -0.618 38.537 39.000 0.259 0.000 0.978 67 F HN 0.119 nan 8.300 nan 0.000 0.474 68 N N 0.335 119.153 118.700 0.197 0.000 2.104 68 N HA -0.213 4.526 4.740 -0.001 0.000 0.190 68 N C 1.845 177.428 175.510 0.122 0.000 1.024 68 N CA 1.736 54.869 53.050 0.138 0.000 0.853 68 N CB -0.405 38.125 38.487 0.072 0.000 1.008 68 N HN 0.546 nan 8.380 nan 0.000 0.424 69 Q N 0.400 120.274 119.800 0.124 0.000 2.084 69 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 69 Q C 1.199 177.268 176.000 0.114 0.000 0.978 69 Q CA 1.074 56.937 55.803 0.099 0.000 0.844 69 Q CB -0.004 28.784 28.738 0.083 0.000 0.898 69 Q HN 0.308 nan 8.270 nan 0.000 0.426 70 D N -0.054 120.460 120.400 0.190 0.000 2.144 70 D HA -0.113 4.527 4.640 -0.001 0.000 0.199 70 D C 1.976 178.396 176.300 0.201 0.000 0.984 70 D CA 0.846 54.967 54.000 0.202 0.000 0.834 70 D CB -0.082 40.915 40.800 0.329 0.000 0.955 70 D HN 0.046 nan 8.370 nan 0.000 0.465 71 V N 1.036 121.031 119.914 0.136 0.000 2.307 71 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 71 V C 2.106 178.180 176.094 -0.033 0.000 1.045 71 V CA 1.663 63.932 62.300 -0.051 0.000 1.024 71 V CB -0.424 31.069 31.823 -0.551 0.000 0.651 71 V HN 0.052 nan 8.190 nan 0.000 0.449 72 D N 0.263 120.666 120.400 0.006 0.000 2.116 72 D HA -0.173 4.466 4.640 -0.001 0.000 0.193 72 D C 2.176 178.476 176.300 0.001 0.000 0.998 72 D CA 1.735 55.743 54.000 0.013 0.000 0.836 72 D CB -0.248 40.576 40.800 0.040 0.000 0.951 72 D HN 0.379 nan 8.370 nan 0.000 0.449 73 A N 0.422 123.251 122.820 0.014 0.000 1.940 73 A HA -0.050 4.270 4.320 -0.001 0.000 0.219 73 A C 2.321 179.890 177.584 -0.024 0.000 1.176 73 A CA 2.406 54.440 52.037 -0.005 0.000 0.631 73 A CB -0.900 18.100 19.000 -0.000 0.000 0.814 73 A HN 0.286 nan 8.150 nan 0.000 0.446 74 A N -0.529 122.288 122.820 -0.005 0.000 1.877 74 A HA -0.013 4.306 4.320 -0.001 0.000 0.216 74 A C 2.239 179.781 177.584 -0.069 0.000 1.186 74 A CA 1.841 53.871 52.037 -0.011 0.000 0.620 74 A CB -1.005 18.043 19.000 0.080 0.000 0.822 74 A HN 0.414 nan 8.150 nan 0.000 0.443 75 V N -0.285 119.581 119.914 -0.080 0.000 2.295 75 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 75 V C 2.668 178.661 176.094 -0.168 0.000 1.049 75 V CA 2.414 64.622 62.300 -0.154 0.000 1.024 75 V CB -0.810 30.955 31.823 -0.097 0.000 0.648 75 V HN 0.505 nan 8.190 nan 0.000 0.447 76 R N 0.530 120.973 120.500 -0.095 0.000 2.096 76 R HA -0.085 4.255 4.340 -0.001 0.000 0.235 76 R C 2.347 178.595 176.300 -0.087 0.000 1.127 76 R CA 1.475 57.527 56.100 -0.079 0.000 0.968 76 R CB -1.113 29.161 30.300 -0.043 0.000 0.861 76 R HN 0.572 nan 8.270 nan 0.000 0.440 77 G N 0.157 108.906 108.800 -0.084 0.000 2.418 77 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 77 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 77 G C 1.447 176.287 174.900 -0.099 0.000 1.158 77 G CA 0.808 45.862 45.100 -0.077 0.000 0.771 77 G HN 0.251 nan 8.290 nan 0.000 0.545 78 I N 0.445 120.923 120.570 -0.153 0.000 2.163 78 I HA -0.162 4.008 4.170 -0.001 0.000 0.243 78 I C 2.693 178.696 176.117 -0.190 0.000 1.085 78 I CA 0.849 62.028 61.300 -0.202 0.000 1.347 78 I CB -0.181 37.583 38.000 -0.394 0.000 1.044 78 I HN 0.126 nan 8.210 nan 0.000 0.408 79 L N 0.055 121.149 121.223 -0.214 0.000 2.131 79 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 79 L C 2.431 179.261 176.870 -0.068 0.000 1.092 79 L CA 1.227 55.985 54.840 -0.136 0.000 0.759 79 L CB -0.522 41.467 42.059 -0.117 0.000 0.903 79 L HN 0.220 nan 8.230 nan 0.000 0.435 80 R N -0.633 119.828 120.500 -0.065 0.000 2.276 80 R HA 0.044 4.384 4.340 -0.001 0.000 0.196 80 R C 0.679 176.960 176.300 -0.031 0.000 0.961 80 R CA -0.080 55.997 56.100 -0.039 0.000 1.024 80 R CB -0.178 30.100 30.300 -0.036 0.000 0.940 80 R HN 0.237 nan 8.270 nan 0.000 0.480 81 N N 1.002 119.680 118.700 -0.038 0.000 2.419 81 N HA 0.101 4.840 4.740 -0.001 0.000 0.264 81 N C 0.462 175.967 175.510 -0.009 0.000 1.031 81 N CA 0.055 53.091 53.050 -0.024 0.000 0.951 81 N CB 1.690 40.159 38.487 -0.029 0.000 1.101 81 N HN 0.030 nan 8.380 nan 0.000 0.488 82 A N 4.348 127.166 122.820 -0.003 0.000 2.019 82 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 82 A C 1.910 179.502 177.584 0.012 0.000 1.164 82 A CA 1.445 53.485 52.037 0.005 0.000 0.644 82 A CB -0.004 18.998 19.000 0.004 0.000 0.805 82 A HN 0.715 nan 8.150 nan 0.000 0.449 83 K N -0.764 119.643 120.400 0.011 0.000 2.262 83 K HA 0.268 4.587 4.320 -0.001 0.000 0.200 83 K C 1.619 178.236 176.600 0.028 0.000 1.049 83 K CA 0.529 56.827 56.287 0.019 0.000 0.979 83 K CB -0.062 32.450 32.500 0.019 0.000 0.773 83 K HN 0.476 nan 8.250 nan 0.000 0.474 84 L N 0.151 121.387 121.223 0.022 0.000 2.168 84 L HA 0.051 4.390 4.340 -0.001 0.000 0.203 84 L C 2.322 179.235 176.870 0.072 0.000 1.078 84 L CA 0.644 55.506 54.840 0.036 0.000 0.780 84 L CB -0.292 41.767 42.059 0.001 0.000 0.939 84 L HN 0.064 nan 8.230 nan 0.000 0.451 85 K N 0.794 121.221 120.400 0.045 0.000 2.044 85 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 85 K C -0.578 176.102 176.600 0.134 0.000 1.049 85 K CA 1.818 58.153 56.287 0.079 0.000 0.927 85 K CB -0.744 31.779 32.500 0.039 0.000 0.713 85 K HN 0.181 nan 8.250 nan 0.000 0.443 86 P HA -0.090 nan 4.420 nan 0.000 0.219 86 P C 1.423 178.778 177.300 0.092 0.000 1.150 86 P CA 0.853 64.001 63.100 0.079 0.000 0.814 86 P CB 0.047 31.776 31.700 0.047 0.000 0.787 87 V N -0.917 119.062 119.914 0.107 0.000 2.270 87 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 87 V C 2.450 178.636 176.094 0.153 0.000 1.043 87 V CA 1.690 64.058 62.300 0.112 0.000 1.014 87 V CB -1.554 30.329 31.823 0.100 0.000 0.645 87 V HN -0.008 nan 8.190 nan 0.000 0.447 88 Y N 1.579 121.911 120.300 0.054 0.000 2.165 88 Y HA -0.281 4.267 4.550 -0.003 0.000 0.286 88 Y C 2.329 178.261 175.900 0.053 0.000 1.155 88 Y CA 2.151 60.286 58.100 0.058 0.000 1.164 88 Y CB -0.339 38.145 38.460 0.040 0.000 0.978 88 Y HN 0.313 nan 8.280 nan 0.000 0.513 89 D N -0.849 119.633 120.400 0.136 0.000 2.219 89 D HA -0.150 4.489 4.640 -0.001 0.000 0.205 89 D C 2.385 178.682 176.300 -0.004 0.000 0.970 89 D CA 1.524 55.552 54.000 0.048 0.000 0.851 89 D CB -0.412 40.447 40.800 0.099 0.000 0.943 89 D HN 0.492 nan 8.370 nan 0.000 0.488 90 S N -0.578 115.137 115.700 0.024 0.000 2.489 90 S HA 0.009 4.478 4.470 -0.001 0.000 0.228 90 S C 0.986 175.614 174.600 0.047 0.000 0.995 90 S CA -0.079 58.142 58.200 0.034 0.000 0.934 90 S CB -0.161 63.068 63.200 0.047 0.000 0.771 90 S HN 0.086 nan 8.310 nan 0.000 0.522 91 L N 2.887 124.114 121.223 0.006 0.000 2.421 91 L HA 0.383 4.722 4.340 -0.001 0.000 0.263 91 L C 0.597 177.428 176.870 -0.066 0.000 1.122 91 L CA -0.959 53.893 54.840 0.020 0.000 0.804 91 L CB 0.541 42.597 42.059 -0.005 0.000 1.150 91 L HN 0.375 nan 8.230 nan 0.000 0.457 92 D N 1.089 121.456 120.400 -0.054 0.000 2.398 92 D HA 0.079 4.718 4.640 -0.001 0.000 0.247 92 D C 0.770 176.980 176.300 -0.150 0.000 1.227 92 D CA -0.120 53.823 54.000 -0.094 0.000 0.980 92 D CB 1.366 42.107 40.800 -0.099 0.000 1.106 92 D HN 0.568 nan 8.370 nan 0.000 0.493 93 A N 0.644 123.389 122.820 -0.125 0.000 1.902 93 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 93 A C 2.397 179.888 177.584 -0.156 0.000 1.181 93 A CA 1.621 53.593 52.037 -0.108 0.000 0.623 93 A CB -0.917 18.065 19.000 -0.029 0.000 0.818 93 A HN 0.445 nan 8.150 nan 0.000 0.443 94 V N -0.037 119.713 119.914 -0.274 0.000 2.295 94 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 94 V C 2.598 178.366 176.094 -0.544 0.000 1.049 94 V CA 2.241 64.200 62.300 -0.568 0.000 1.024 94 V CB -0.850 30.499 31.823 -0.789 0.000 0.648 94 V HN 0.527 nan 8.190 nan 0.000 0.447 95 R N -0.339 119.923 120.500 -0.396 0.000 2.115 95 R HA -0.066 4.273 4.340 -0.001 0.000 0.230 95 R C 2.532 178.710 176.300 -0.203 0.000 1.111 95 R CA 1.042 56.950 56.100 -0.320 0.000 0.976 95 R CB -0.324 29.888 30.300 -0.146 0.000 0.870 95 R HN 0.464 nan 8.270 nan 0.000 0.445 96 R N 0.433 120.825 120.500 -0.179 0.000 2.105 96 R HA -0.110 4.229 4.340 -0.001 0.000 0.239 96 R C 2.315 178.604 176.300 -0.018 0.000 1.135 96 R CA 1.463 57.484 56.100 -0.132 0.000 0.967 96 R CB -0.342 29.771 30.300 -0.312 0.000 0.861 96 R HN 0.209 nan 8.270 nan 0.000 0.442 97 A N 1.014 123.777 122.820 -0.095 0.000 1.933 97 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 97 A C 2.329 179.832 177.584 -0.136 0.000 1.175 97 A CA 1.686 53.698 52.037 -0.043 0.000 0.628 97 A CB -0.556 18.507 19.000 0.105 0.000 0.814 97 A HN 0.413 nan 8.150 nan 0.000 0.444 98 A N -0.740 121.871 122.820 -0.348 0.000 1.930 98 A HA 0.011 4.331 4.320 -0.001 0.000 0.217 98 A C 2.092 179.493 177.584 -0.304 0.000 1.175 98 A CA 1.629 53.339 52.037 -0.544 0.000 0.627 98 A CB -0.501 17.666 19.000 -1.389 0.000 0.815 98 A HN 0.608 nan 8.150 nan 0.000 0.443 99 L N -0.066 121.130 121.223 -0.046 0.000 2.093 99 L HA -0.030 4.309 4.340 -0.001 0.000 0.208 99 L C 2.152 179.085 176.870 0.105 0.000 1.085 99 L CA 1.474 56.441 54.840 0.212 0.000 0.755 99 L CB -0.379 41.883 42.059 0.339 0.000 0.904 99 L HN 0.430 nan 8.230 nan 0.000 0.435 100 I N -0.378 120.245 120.570 0.088 0.000 2.226 100 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 100 I C 2.363 178.515 176.117 0.058 0.000 1.100 100 I CA 1.306 62.641 61.300 0.058 0.000 1.374 100 I CB -0.619 37.402 38.000 0.035 0.000 1.057 100 I HN 0.426 nan 8.210 nan 0.000 0.413 101 N N 1.446 120.159 118.700 0.022 0.000 2.069 101 N HA -0.202 4.537 4.740 -0.001 0.000 0.191 101 N C 1.969 177.544 175.510 0.109 0.000 1.031 101 N CA 1.828 54.911 53.050 0.054 0.000 0.852 101 N CB -0.122 38.391 38.487 0.044 0.000 1.018 101 N HN 0.278 nan 8.380 nan 0.000 0.423 102 M N -0.083 119.534 119.600 0.029 0.000 2.108 102 M HA -0.140 4.339 4.480 -0.001 0.000 0.261 102 M C 2.248 178.502 176.300 -0.078 0.000 1.066 102 M CA 1.112 56.343 55.300 -0.114 0.000 1.107 102 M CB -0.212 32.188 32.600 -0.333 0.000 1.356 102 M HN -0.054 nan 8.290 nan 0.000 0.406 103 V N -0.242 119.663 119.914 -0.015 0.000 2.343 103 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 103 V C 2.104 178.236 176.094 0.063 0.000 1.051 103 V CA 1.792 64.088 62.300 -0.006 0.000 1.036 103 V CB -0.697 31.121 31.823 -0.008 0.000 0.654 103 V HN 0.372 nan 8.190 nan 0.000 0.451 104 F N 0.565 120.500 119.950 -0.025 0.000 2.134 104 F HA -0.240 4.286 4.527 -0.002 0.000 0.299 104 F C 2.562 178.380 175.800 0.029 0.000 1.097 104 F CA 2.368 60.376 58.000 0.012 0.000 1.264 104 F CB -0.133 38.894 39.000 0.046 0.000 1.001 104 F HN 0.143 nan 8.300 nan 0.000 0.479 105 Q N 0.060 120.034 119.800 0.290 0.000 2.049 105 Q HA -0.158 4.181 4.340 -0.001 0.000 0.198 105 Q C 1.889 177.942 176.000 0.088 0.000 0.971 105 Q CA 1.906 57.843 55.803 0.224 0.000 0.833 105 Q CB -0.055 28.843 28.738 0.267 0.000 0.896 105 Q HN 0.609 nan 8.270 nan 0.000 0.434 106 M N -2.499 117.108 119.600 0.012 0.000 2.306 106 M HA 0.418 4.898 4.480 -0.001 0.000 0.292 106 M C 0.415 176.697 176.300 -0.031 0.000 1.018 106 M CA 0.436 55.729 55.300 -0.011 0.000 1.007 106 M CB 1.423 33.994 32.600 -0.048 0.000 1.510 106 M HN 0.096 nan 8.290 nan 0.000 0.537 107 G N 2.611 111.381 108.800 -0.050 0.000 2.716 107 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.686 107 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.686 107 G C 0.019 174.889 174.900 -0.049 0.000 1.337 107 G CA 0.108 45.175 45.100 -0.056 0.000 0.829 107 G HN 0.682 nan 8.290 nan 0.000 0.599 108 E N -0.330 119.841 120.200 -0.047 0.000 2.110 108 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 108 E C 2.462 179.049 176.600 -0.023 0.000 0.988 108 E CA 2.528 58.904 56.400 -0.041 0.000 0.804 108 E CB -0.342 29.332 29.700 -0.044 0.000 0.745 108 E HN 0.914 nan 8.360 nan 0.000 0.458 109 T N -1.638 112.907 114.554 -0.015 0.000 2.737 109 T HA -0.034 4.316 4.350 -0.001 0.000 0.265 109 T C 2.059 176.778 174.700 0.031 0.000 1.038 109 T CA 1.121 63.224 62.100 0.005 0.000 1.144 109 T CB -1.090 67.779 68.868 0.001 0.000 0.866 109 T HN 0.285 nan 8.240 nan 0.000 0.434 110 G N 1.476 110.294 108.800 0.030 0.000 2.480 110 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.216 110 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.216 110 G C 1.689 176.660 174.900 0.118 0.000 1.200 110 G CA 1.186 46.332 45.100 0.077 0.000 0.782 110 G HN 0.474 nan 8.290 nan 0.000 0.554 111 V N 1.683 121.579 119.914 -0.031 0.000 2.407 111 V HA -0.119 4.001 4.120 -0.001 0.000 0.248 111 V C 3.311 179.429 176.094 0.041 0.000 1.055 111 V CA 1.907 64.123 62.300 -0.140 0.000 1.049 111 V CB -0.901 30.797 31.823 -0.210 0.000 0.662 111 V HN 0.489 nan 8.190 nan 0.000 0.455 112 A N 0.581 123.429 122.820 0.047 0.000 2.125 112 A HA -0.056 4.263 4.320 -0.001 0.000 0.219 112 A C 2.244 179.889 177.584 0.101 0.000 1.156 112 A CA 1.559 53.631 52.037 0.058 0.000 0.671 112 A CB -0.861 18.155 19.000 0.027 0.000 0.794 112 A HN 0.565 nan 8.150 nan 0.000 0.459 113 G N -2.060 106.834 108.800 0.157 0.000 2.744 113 G HA2 0.116 4.075 3.960 -0.001 0.000 0.211 113 G HA3 0.116 4.075 3.960 -0.001 0.000 0.211 113 G C 0.328 175.293 174.900 0.108 0.000 1.143 113 G CA 0.006 45.180 45.100 0.124 0.000 0.788 113 G HN 0.369 nan 8.290 nan 0.000 0.534 114 F N 2.070 122.001 119.950 -0.032 0.000 2.871 114 F HA 0.248 4.774 4.527 -0.002 0.000 0.317 114 F C 1.962 177.741 175.800 -0.035 0.000 1.193 114 F CA -0.542 57.438 58.000 -0.033 0.000 1.311 114 F CB -0.321 38.644 39.000 -0.059 0.000 1.380 114 F HN -0.072 nan 8.300 nan 0.000 0.557 115 T N -0.581 114.020 114.554 0.080 0.000 2.653 115 T HA -0.257 4.092 4.350 -0.001 0.000 0.268 115 T C 2.030 176.747 174.700 0.028 0.000 1.035 115 T CA 1.845 63.971 62.100 0.043 0.000 1.154 115 T CB -0.077 68.797 68.868 0.009 0.000 0.862 115 T HN 0.354 nan 8.240 nan 0.000 0.441 116 N N 0.959 119.666 118.700 0.011 0.000 2.188 116 N HA -0.019 4.720 4.740 -0.001 0.000 0.184 116 N C 2.188 177.703 175.510 0.009 0.000 1.018 116 N CA 0.995 54.044 53.050 -0.001 0.000 0.858 116 N CB -0.471 38.005 38.487 -0.018 0.000 0.989 116 N HN 0.290 nan 8.380 nan 0.000 0.426 117 S N 1.380 117.109 115.700 0.048 0.000 2.368 117 S HA 0.073 4.542 4.470 -0.001 0.000 0.224 117 S C 2.180 176.769 174.600 -0.018 0.000 1.029 117 S CA 0.451 58.675 58.200 0.039 0.000 0.988 117 S CB -0.195 63.090 63.200 0.141 0.000 0.838 117 S HN 0.222 nan 8.310 nan 0.000 0.462 118 L N 1.154 122.384 121.223 0.012 0.000 2.012 118 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 118 L C 2.764 179.621 176.870 -0.023 0.000 1.073 118 L CA 1.548 56.382 54.840 -0.011 0.000 0.748 118 L CB -0.511 41.562 42.059 0.024 0.000 0.891 118 L HN 0.279 nan 8.230 nan 0.000 0.431 119 R N 0.240 120.729 120.500 -0.018 0.000 2.081 119 R HA -0.184 4.155 4.340 -0.001 0.000 0.235 119 R C 2.330 178.591 176.300 -0.066 0.000 1.131 119 R CA 1.604 57.684 56.100 -0.034 0.000 0.960 119 R CB -0.165 30.119 30.300 -0.027 0.000 0.856 119 R HN 0.280 nan 8.270 nan 0.000 0.436 120 M N 0.354 119.911 119.600 -0.071 0.000 2.159 120 M HA -0.164 4.316 4.480 -0.001 0.000 0.263 120 M C 2.203 178.406 176.300 -0.162 0.000 1.063 120 M CA 1.515 56.749 55.300 -0.110 0.000 1.110 120 M CB -0.130 32.422 32.600 -0.079 0.000 1.374 120 M HN 0.196 nan 8.290 nan 0.000 0.411 121 L N -0.532 120.627 121.223 -0.106 0.000 2.056 121 L HA -0.221 4.118 4.340 -0.001 0.000 0.207 121 L C 2.611 179.424 176.870 -0.096 0.000 1.078 121 L CA 1.313 56.122 54.840 -0.053 0.000 0.749 121 L CB -0.608 41.433 42.059 -0.031 0.000 0.901 121 L HN 0.392 nan 8.230 nan 0.000 0.433 122 Q N -0.129 119.629 119.800 -0.070 0.000 2.170 122 Q HA -0.245 4.095 4.340 -0.001 0.000 0.203 122 Q C 1.952 177.877 176.000 -0.125 0.000 0.976 122 Q CA 1.418 57.188 55.803 -0.054 0.000 0.858 122 Q CB 0.124 28.845 28.738 -0.028 0.000 0.907 122 Q HN 0.537 nan 8.270 nan 0.000 0.433 123 Q N -0.339 119.349 119.800 -0.187 0.000 2.403 123 Q HA 0.015 4.354 4.340 -0.001 0.000 0.203 123 Q C -0.449 175.319 176.000 -0.387 0.000 0.932 123 Q CA 0.176 55.846 55.803 -0.221 0.000 0.945 123 Q CB 0.480 29.108 28.738 -0.183 0.000 1.045 123 Q HN 0.191 nan 8.270 nan 0.000 0.511 124 K N 0.129 120.129 120.400 -0.667 0.000 3.192 124 K HA -0.197 4.123 4.320 -0.001 0.000 0.278 124 K C -0.720 175.054 176.600 -1.378 0.000 1.164 124 K CA 0.544 55.989 56.287 -1.403 0.000 0.816 124 K CB -1.375 30.622 32.500 -0.839 0.000 1.256 124 K HN 0.235 nan 8.250 nan 0.000 0.497 125 R N 0.399 120.412 120.500 -0.812 0.000 3.171 125 R HA 0.110 4.449 4.340 -0.001 0.000 0.241 125 R C 0.695 176.844 176.300 -0.253 0.000 1.421 125 R CA -0.365 55.462 56.100 -0.455 0.000 1.444 125 R CB -0.190 29.965 30.300 -0.242 0.000 1.247 125 R HN 0.274 nan 8.270 nan 0.000 0.636 126 W N 0.804 122.103 121.300 -0.002 0.000 2.335 126 W HA -0.187 4.473 4.660 0.000 0.000 0.311 126 W C 1.241 177.769 176.519 0.016 0.000 1.213 126 W CA 0.460 57.812 57.345 0.012 0.000 1.274 126 W CB -0.076 29.403 29.460 0.031 0.000 1.148 126 W HN 0.373 nan 8.180 nan 0.000 0.498 127 D N 0.204 120.736 120.400 0.220 0.000 2.144 127 D HA -0.143 4.496 4.640 -0.001 0.000 0.200 127 D C 1.825 178.173 176.300 0.080 0.000 0.978 127 D CA 1.441 55.521 54.000 0.133 0.000 0.833 127 D CB -0.464 40.392 40.800 0.093 0.000 0.961 127 D HN 0.283 nan 8.370 nan 0.000 0.470 128 E N 0.445 120.671 120.200 0.043 0.000 2.077 128 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 128 E C 2.095 178.708 176.600 0.022 0.000 0.989 128 E CA 1.028 57.435 56.400 0.012 0.000 0.800 128 E CB -0.072 29.614 29.700 -0.025 0.000 0.746 128 E HN 0.206 nan 8.360 nan 0.000 0.452 129 A N 1.553 124.395 122.820 0.037 0.000 1.902 129 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 129 A C 2.417 180.042 177.584 0.068 0.000 1.181 129 A CA 1.701 53.759 52.037 0.034 0.000 0.623 129 A CB -0.724 18.300 19.000 0.039 0.000 0.818 129 A HN 0.295 nan 8.150 nan 0.000 0.443 130 A N -0.634 122.251 122.820 0.109 0.000 1.908 130 A HA -0.040 4.280 4.320 -0.001 0.000 0.218 130 A C 2.249 179.869 177.584 0.060 0.000 1.181 130 A CA 1.907 54.018 52.037 0.123 0.000 0.627 130 A CB -0.924 18.161 19.000 0.141 0.000 0.818 130 A HN 0.394 nan 8.150 nan 0.000 0.445 131 V N 0.938 120.870 119.914 0.031 0.000 2.307 131 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 131 V C 2.504 178.587 176.094 -0.019 0.000 1.045 131 V CA 2.090 64.382 62.300 -0.015 0.000 1.024 131 V CB -0.851 30.966 31.823 -0.011 0.000 0.651 131 V HN 0.748 nan 8.190 nan 0.000 0.449 132 N N 0.186 118.894 118.700 0.014 0.000 2.188 132 N HA -0.116 4.624 4.740 -0.001 0.000 0.184 132 N C 1.897 177.456 175.510 0.082 0.000 1.018 132 N CA 1.284 54.348 53.050 0.023 0.000 0.858 132 N CB -0.058 38.443 38.487 0.023 0.000 0.989 132 N HN 0.420 nan 8.380 nan 0.000 0.426 133 L N 0.859 122.171 121.223 0.148 0.000 2.127 133 L HA -0.135 4.205 4.340 -0.001 0.000 0.211 133 L C 2.503 179.570 176.870 0.327 0.000 1.089 133 L CA 1.219 56.266 54.840 0.345 0.000 0.757 133 L CB -0.377 41.927 42.059 0.407 0.000 0.899 133 L HN 0.176 nan 8.230 nan 0.000 0.434 134 A N -0.354 122.468 122.820 0.002 0.000 2.066 134 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 134 A C 1.319 178.707 177.584 -0.325 0.000 1.157 134 A CA 0.780 52.523 52.037 -0.490 0.000 0.670 134 A CB -0.254 18.256 19.000 -0.816 0.000 0.804 134 A HN 0.280 nan 8.150 nan 0.000 0.453 135 K N 1.756 122.103 120.400 -0.089 0.000 2.502 135 K HA 0.259 4.579 4.320 -0.001 0.000 0.244 135 K C -0.602 176.023 176.600 0.042 0.000 1.249 135 K CA 0.237 56.506 56.287 -0.030 0.000 1.193 135 K CB -0.101 32.377 32.500 -0.036 0.000 1.674 135 K HN 0.488 nan 8.250 nan 0.000 0.302 136 S N -1.108 114.679 115.700 0.144 0.000 2.570 136 S HA 0.288 4.757 4.470 -0.001 0.000 0.270 136 S C 0.515 175.277 174.600 0.270 0.000 1.149 136 S CA -1.196 57.126 58.200 0.202 0.000 0.837 136 S CB 1.942 65.398 63.200 0.427 0.000 1.124 136 S HN 0.476 nan 8.310 nan 0.000 0.465 137 R N -0.129 120.510 120.500 0.231 0.000 2.081 137 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 137 R C 1.864 178.359 176.300 0.325 0.000 1.131 137 R CA 1.954 58.191 56.100 0.228 0.000 0.960 137 R CB -0.515 29.892 30.300 0.178 0.000 0.856 137 R HN 0.793 nan 8.270 nan 0.000 0.436 138 W N 0.837 122.276 121.300 0.232 0.000 2.302 138 W HA -0.335 4.325 4.660 0.000 0.000 0.320 138 W C 1.899 178.553 176.519 0.224 0.000 1.241 138 W CA 2.129 59.621 57.345 0.244 0.000 1.264 138 W CB -0.998 28.675 29.460 0.355 0.000 1.154 138 W HN 0.241 nan 8.180 nan 0.000 0.483 139 Y N 1.390 121.701 120.300 0.018 0.000 2.242 139 Y HA -0.182 4.368 4.550 -0.001 0.000 0.291 139 Y C 2.129 177.947 175.900 -0.137 0.000 1.137 139 Y CA 2.642 60.578 58.100 -0.273 0.000 1.181 139 Y CB -0.916 37.491 38.460 -0.088 0.000 0.989 139 Y HN 0.013 nan 8.280 nan 0.000 0.527 140 N N -0.599 118.165 118.700 0.108 0.000 2.331 140 N HA -0.151 4.588 4.740 -0.001 0.000 0.180 140 N C 1.592 177.063 175.510 -0.065 0.000 1.019 140 N CA 1.183 54.240 53.050 0.011 0.000 0.881 140 N CB -0.014 38.539 38.487 0.112 0.000 0.972 140 N HN 0.369 nan 8.380 nan 0.000 0.435 141 Q N -0.568 119.215 119.800 -0.028 0.000 2.204 141 Q HA 0.070 4.409 4.340 -0.001 0.000 0.198 141 Q C 0.493 176.445 176.000 -0.081 0.000 0.946 141 Q CA 1.062 56.850 55.803 -0.024 0.000 0.859 141 Q CB 0.094 28.862 28.738 0.049 0.000 0.946 141 Q HN 0.416 nan 8.270 nan 0.000 0.474 142 T N -1.813 112.648 114.554 -0.156 0.000 3.504 142 T HA 0.281 4.631 4.350 -0.001 0.000 0.286 142 T C -2.323 172.147 174.700 -0.383 0.000 1.530 142 T CA -1.545 60.440 62.100 -0.192 0.000 1.652 142 T CB 1.226 70.045 68.868 -0.081 0.000 0.895 142 T HN -0.121 nan 8.240 nan 0.000 0.674 143 P HA -0.128 nan 4.420 nan 0.000 0.216 143 P C 1.278 178.302 177.300 -0.459 0.000 1.153 143 P CA 1.234 63.930 63.100 -0.673 0.000 0.858 143 P CB 0.191 31.546 31.700 -0.575 0.000 0.789 144 N N -0.404 118.124 118.700 -0.286 0.000 2.142 144 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 144 N C 2.015 177.417 175.510 -0.181 0.000 1.023 144 N CA 0.882 53.812 53.050 -0.201 0.000 0.852 144 N CB -0.720 37.683 38.487 -0.141 0.000 0.998 144 N HN 0.181 nan 8.380 nan 0.000 0.424 145 R N 0.978 121.385 120.500 -0.156 0.000 2.073 145 R HA -0.023 4.316 4.340 -0.001 0.000 0.234 145 R C 2.091 178.321 176.300 -0.117 0.000 1.134 145 R CA 1.428 57.483 56.100 -0.075 0.000 0.952 145 R CB -0.260 30.054 30.300 0.024 0.000 0.850 145 R HN 0.156 nan 8.270 nan 0.000 0.433 146 A N 1.477 124.058 122.820 -0.398 0.000 1.892 146 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 146 A C 2.015 179.456 177.584 -0.237 0.000 1.188 146 A CA 1.923 53.514 52.037 -0.743 0.000 0.631 146 A CB -0.469 17.719 19.000 -1.353 0.000 0.822 146 A HN 0.393 nan 8.150 nan 0.000 0.447 147 K N -0.772 119.533 120.400 -0.160 0.000 2.063 147 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 147 K C 2.309 178.905 176.600 -0.007 0.000 1.048 147 K CA 1.565 57.844 56.287 -0.013 0.000 0.928 147 K CB -0.224 32.251 32.500 -0.042 0.000 0.713 147 K HN 0.429 nan 8.250 nan 0.000 0.442 148 R N 0.476 120.931 120.500 -0.075 0.000 2.081 148 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 148 R C 2.353 178.695 176.300 0.069 0.000 1.131 148 R CA 1.176 57.193 56.100 -0.137 0.000 0.960 148 R CB -0.371 29.660 30.300 -0.448 0.000 0.856 148 R HN 0.018 nan 8.270 nan 0.000 0.436 149 V N 1.323 121.346 119.914 0.182 0.000 2.307 149 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 149 V C 2.256 178.502 176.094 0.253 0.000 1.045 149 V CA 1.622 64.073 62.300 0.253 0.000 1.024 149 V CB -0.354 31.738 31.823 0.449 0.000 0.651 149 V HN 0.246 nan 8.190 nan 0.000 0.449 150 I N 0.082 120.872 120.570 0.367 0.000 2.208 150 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 150 I C 2.527 178.800 176.117 0.260 0.000 1.097 150 I CA 1.892 63.439 61.300 0.412 0.000 1.363 150 I CB -0.610 37.579 38.000 0.314 0.000 1.051 150 I HN 0.295 nan 8.210 nan 0.000 0.413 151 T N -0.164 114.475 114.554 0.141 0.000 2.833 151 T HA -0.149 4.201 4.350 -0.001 0.000 0.269 151 T C 1.880 176.593 174.700 0.022 0.000 1.054 151 T CA 1.854 63.998 62.100 0.073 0.000 1.135 151 T CB -0.252 68.636 68.868 0.033 0.000 0.869 151 T HN 0.390 nan 8.240 nan 0.000 0.466 152 T N 1.478 116.031 114.554 -0.003 0.000 2.777 152 T HA -0.002 4.347 4.350 -0.001 0.000 0.266 152 T C 1.509 176.069 174.700 -0.234 0.000 1.040 152 T CA 0.907 62.908 62.100 -0.165 0.000 1.141 152 T CB -0.386 68.350 68.868 -0.219 0.000 0.868 152 T HN 0.272 nan 8.240 nan 0.000 0.444 153 F N 1.280 121.168 119.950 -0.103 0.000 2.186 153 F HA 0.142 4.668 4.527 -0.001 0.000 0.299 153 F C 2.549 178.200 175.800 -0.248 0.000 1.090 153 F CA 0.490 58.392 58.000 -0.163 0.000 1.307 153 F CB -0.405 38.616 39.000 0.034 0.000 1.019 153 F HN -0.032 nan 8.300 nan 0.000 0.489 154 R N -0.136 120.437 120.500 0.121 0.000 2.073 154 R HA -0.152 4.188 4.340 -0.001 0.000 0.234 154 R C 2.163 178.386 176.300 -0.128 0.000 1.134 154 R CA 2.125 58.267 56.100 0.070 0.000 0.952 154 R CB -0.408 29.959 30.300 0.111 0.000 0.850 154 R HN 0.412 nan 8.270 nan 0.000 0.433 155 T N -4.457 109.999 114.554 -0.164 0.000 3.037 155 T HA 0.165 4.515 4.350 -0.001 0.000 0.252 155 T C 1.298 175.810 174.700 -0.313 0.000 1.073 155 T CA 0.548 62.532 62.100 -0.194 0.000 1.091 155 T CB 0.585 69.387 68.868 -0.111 0.000 0.935 155 T HN 0.384 nan 8.240 nan 0.000 0.488 156 G N 1.957 110.510 108.800 -0.412 0.000 2.203 156 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.263 156 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.263 156 G C 0.234 174.899 174.900 -0.392 0.000 1.012 156 G CA 0.864 45.693 45.100 -0.452 0.000 0.749 156 G HN 1.253 nan 8.290 nan 0.000 0.512 157 T N -4.796 109.554 114.554 -0.339 0.000 2.888 157 T HA 0.583 4.933 4.350 -0.001 0.000 0.288 157 T C 0.356 174.871 174.700 -0.308 0.000 1.063 157 T CA -0.582 61.345 62.100 -0.287 0.000 1.010 157 T CB 1.350 70.156 68.868 -0.102 0.000 1.214 157 T HN 0.283 nan 8.240 nan 0.000 0.533 158 W N 0.409 121.709 121.300 0.001 0.000 3.400 158 W HA 0.250 4.910 4.660 -0.001 0.000 0.347 158 W C 0.853 177.432 176.519 0.099 0.000 1.218 158 W CA -0.572 56.808 57.345 0.059 0.000 1.837 158 W CB 0.081 29.558 29.460 0.027 0.000 1.067 158 W HN 0.732 nan 8.180 nan 0.000 0.701 159 D N 0.708 121.225 120.400 0.195 0.000 2.190 159 D HA -0.210 4.430 4.640 -0.001 0.000 0.200 159 D C 2.184 178.551 176.300 0.112 0.000 0.992 159 D CA 1.594 55.675 54.000 0.135 0.000 0.854 159 D CB -0.488 40.349 40.800 0.062 0.000 0.936 159 D HN 0.231 nan 8.370 nan 0.000 0.462 160 A N -0.473 122.408 122.820 0.102 0.000 2.121 160 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 160 A C 1.406 178.881 177.584 -0.181 0.000 1.154 160 A CA 0.794 52.795 52.037 -0.060 0.000 0.679 160 A CB -0.488 18.433 19.000 -0.131 0.000 0.795 160 A HN 0.261 nan 8.150 nan 0.000 0.458 161 Y N -0.334 120.035 120.300 0.114 0.000 2.458 161 Y HA 0.213 4.762 4.550 -0.001 0.000 0.254 161 Y C 0.559 176.489 175.900 0.050 0.000 1.120 161 Y CA -0.051 58.103 58.100 0.090 0.000 1.282 161 Y CB 0.357 38.897 38.460 0.133 0.000 1.109 161 Y HN 0.047 nan 8.280 nan 0.000 0.526 162 K N 1.333 121.842 120.400 0.183 0.000 2.322 162 K HA 0.136 4.456 4.320 -0.001 0.000 0.283 162 K C 0.060 176.692 176.600 0.053 0.000 1.042 162 K CA 0.372 56.721 56.287 0.104 0.000 0.958 162 K CB 0.432 32.993 32.500 0.102 0.000 0.984 162 K HN 0.330 nan 8.250 nan 0.000 0.473 163 N N 0.262 118.982 118.700 0.034 0.000 2.959 163 N HA -0.139 4.600 4.740 -0.001 0.000 0.169 163 N C -0.827 174.687 175.510 0.007 0.000 1.143 163 N CA 0.067 53.125 53.050 0.013 0.000 1.095 163 N CB -0.472 38.016 38.487 0.002 0.000 0.984 163 N HN 0.311 nan 8.380 nan 0.000 0.561 164 L N 0.000 121.235 121.223 0.019 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.850 54.840 0.016 0.000 0.813 164 L CB 0.000 42.071 42.059 0.019 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502