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 1l39_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 QTPERAKRVI 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 0.000 175.746 176.300 -0.923 0.000 1.140 1 M CA 0.000 54.771 55.300 -0.881 0.000 0.988 1 M CB 0.000 31.772 32.600 -1.380 0.000 1.302 2 N N 1.864 120.136 118.700 -0.713 0.000 2.853 2 N HA 0.495 5.234 4.740 -0.001 0.000 0.258 2 N C -0.072 175.277 175.510 -0.268 0.000 1.444 2 N CA -0.729 52.114 53.050 -0.346 0.000 0.837 2 N CB 0.497 38.937 38.487 -0.079 0.000 1.489 2 N HN 0.679 nan 8.380 nan 0.000 0.529 3 I N -0.184 120.343 120.570 -0.072 0.000 2.194 3 I HA -0.108 4.062 4.170 -0.001 0.000 0.246 3 I C 1.164 177.132 176.117 -0.250 0.000 1.093 3 I CA 1.518 62.725 61.300 -0.155 0.000 1.355 3 I CB -0.531 37.343 38.000 -0.210 0.000 1.046 3 I HN 0.620 nan 8.210 nan 0.000 0.413 4 F N 0.931 120.794 119.950 -0.146 0.000 2.102 4 F HA -0.184 4.343 4.527 -0.001 0.000 0.298 4 F C 2.517 178.346 175.800 0.048 0.000 1.105 4 F CA 1.947 59.901 58.000 -0.078 0.000 1.239 4 F CB -0.766 38.170 39.000 -0.107 0.000 0.991 4 F HN 0.123 nan 8.300 nan 0.000 0.474 5 E N -0.205 120.052 120.200 0.096 0.000 2.106 5 E HA -0.244 4.106 4.350 -0.001 0.000 0.192 5 E C 2.195 178.740 176.600 -0.091 0.000 0.984 5 E CA 1.203 57.597 56.400 -0.010 0.000 0.806 5 E CB -0.285 29.337 29.700 -0.131 0.000 0.750 5 E HN 0.433 nan 8.360 nan 0.000 0.458 6 M N 0.748 120.212 119.600 -0.228 0.000 2.067 6 M HA -0.186 4.293 4.480 -0.001 0.000 0.260 6 M C 2.119 178.327 176.300 -0.153 0.000 1.069 6 M CA 1.566 56.647 55.300 -0.365 0.000 1.117 6 M CB -0.021 32.312 32.600 -0.445 0.000 1.334 6 M HN 0.122 nan 8.290 nan 0.000 0.407 7 L N -0.162 121.001 121.223 -0.099 0.000 2.131 7 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 7 L C 2.587 179.427 176.870 -0.050 0.000 1.092 7 L CA 1.111 55.901 54.840 -0.082 0.000 0.759 7 L CB -0.581 41.353 42.059 -0.208 0.000 0.903 7 L HN 0.356 nan 8.230 nan 0.000 0.435 8 R N 0.641 121.145 120.500 0.007 0.000 2.148 8 R HA -0.115 4.224 4.340 -0.001 0.000 0.227 8 R C 1.955 178.233 176.300 -0.037 0.000 1.103 8 R CA 1.388 57.432 56.100 -0.093 0.000 0.983 8 R CB -0.337 29.948 30.300 -0.024 0.000 0.874 8 R HN 0.293 nan 8.270 nan 0.000 0.451 9 I N 0.225 120.811 120.570 0.026 0.000 2.277 9 I HA -0.186 3.983 4.170 -0.001 0.000 0.243 9 I C 1.419 177.593 176.117 0.094 0.000 1.094 9 I CA 1.317 62.666 61.300 0.081 0.000 1.393 9 I CB -0.239 37.874 38.000 0.189 0.000 1.078 9 I HN 0.153 nan 8.210 nan 0.000 0.417 10 D N 0.548 121.030 120.400 0.136 0.000 2.178 10 D HA -0.148 4.492 4.640 -0.001 0.000 0.201 10 D C 2.013 178.367 176.300 0.091 0.000 0.980 10 D CA 1.151 55.233 54.000 0.137 0.000 0.842 10 D CB -0.036 40.878 40.800 0.190 0.000 0.948 10 D HN 0.350 nan 8.370 nan 0.000 0.472 11 E N -0.299 119.933 120.200 0.052 0.000 2.389 11 E HA 0.246 4.596 4.350 -0.001 0.000 0.199 11 E C 1.331 177.942 176.600 0.018 0.000 0.978 11 E CA 0.472 56.916 56.400 0.074 0.000 0.912 11 E CB 0.944 30.696 29.700 0.087 0.000 0.907 11 E HN 0.183 nan 8.360 nan 0.000 0.494 12 G N 1.706 110.485 108.800 -0.036 0.000 2.741 12 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.222 12 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.222 12 G C -0.963 173.879 174.900 -0.097 0.000 1.364 12 G CA -0.145 44.913 45.100 -0.070 0.000 0.866 12 G HN 0.174 nan 8.290 nan 0.000 0.555 13 L N -0.122 121.040 121.223 -0.101 0.000 2.439 13 L HA 0.867 5.206 4.340 -0.001 0.000 0.270 13 L C -0.137 176.682 176.870 -0.085 0.000 0.972 13 L CA -0.671 54.120 54.840 -0.082 0.000 0.836 13 L CB 1.704 43.721 42.059 -0.071 0.000 1.255 13 L HN 0.783 nan 8.230 nan 0.000 0.404 14 R N 5.688 126.161 120.500 -0.046 0.000 2.532 14 R HA 0.467 4.806 4.340 -0.001 0.000 0.297 14 R C 0.007 176.350 176.300 0.073 0.000 0.984 14 R CA -0.692 55.380 56.100 -0.047 0.000 0.884 14 R CB 1.819 31.954 30.300 -0.275 0.000 1.182 14 R HN 0.719 nan 8.270 nan 0.000 0.442 15 L N 1.389 122.641 121.223 0.047 0.000 2.591 15 L HA 0.154 4.493 4.340 -0.001 0.000 0.228 15 L C 0.471 177.390 176.870 0.081 0.000 1.133 15 L CA 0.581 55.457 54.840 0.060 0.000 0.880 15 L CB -0.132 41.947 42.059 0.032 0.000 1.033 15 L HN 0.378 nan 8.230 nan 0.000 0.450 16 K N 0.513 120.981 120.400 0.113 0.000 2.375 16 K HA 0.444 4.763 4.320 -0.001 0.000 0.249 16 K C -0.288 176.434 176.600 0.204 0.000 0.942 16 K CA -0.630 55.729 56.287 0.120 0.000 0.806 16 K CB 1.661 34.214 32.500 0.088 0.000 1.227 16 K HN -0.139 nan 8.250 nan 0.000 0.430 17 I N 4.946 125.607 120.570 0.152 0.000 2.845 17 I HA -0.043 4.127 4.170 -0.001 0.000 0.296 17 I C -0.134 176.154 176.117 0.284 0.000 1.216 17 I CA 0.605 62.004 61.300 0.166 0.000 1.438 17 I CB -0.225 37.808 38.000 0.056 0.000 1.342 17 I HN 0.661 nan 8.210 nan 0.000 0.577 18 Y N 4.149 124.555 120.300 0.176 0.000 2.644 18 Y HA 0.619 5.168 4.550 -0.001 0.000 0.338 18 Y C -1.230 174.768 175.900 0.164 0.000 1.119 18 Y CA -1.524 56.669 58.100 0.154 0.000 1.060 18 Y CB 1.055 39.569 38.460 0.090 0.000 1.294 18 Y HN 0.266 nan 8.280 nan 0.000 0.472 19 K N 2.317 122.824 120.400 0.178 0.000 2.159 19 K HA 0.209 4.528 4.320 -0.001 0.000 0.266 19 K C -0.907 175.743 176.600 0.084 0.000 0.975 19 K CA -0.788 55.478 56.287 -0.035 0.000 0.865 19 K CB 1.273 33.714 32.500 -0.098 0.000 1.087 19 K HN 0.867 nan 8.250 nan 0.000 0.446 20 D N 0.549 120.920 120.400 -0.048 0.000 2.398 20 D HA -0.068 4.571 4.640 -0.001 0.000 0.264 20 D C 1.203 177.520 176.300 0.029 0.000 1.263 20 D CA -0.135 53.912 54.000 0.079 0.000 1.037 20 D CB 0.021 40.854 40.800 0.055 0.000 1.101 20 D HN 0.548 nan 8.370 nan 0.000 0.551 21 T N -2.940 111.642 114.554 0.046 0.000 2.881 21 T HA -0.133 4.217 4.350 -0.001 0.000 0.270 21 T C 1.102 175.749 174.700 -0.089 0.000 1.068 21 T CA 0.896 62.996 62.100 -0.001 0.000 1.131 21 T CB -0.302 68.582 68.868 0.027 0.000 0.871 21 T HN 0.409 nan 8.240 nan 0.000 0.479 22 E N 1.064 121.160 120.200 -0.174 0.000 2.489 22 E HA 0.231 4.580 4.350 -0.001 0.000 0.193 22 E C 1.610 177.849 176.600 -0.601 0.000 1.057 22 E CA 0.563 56.737 56.400 -0.376 0.000 0.866 22 E CB -0.016 29.366 29.700 -0.531 0.000 0.916 22 E HN 0.777 nan 8.360 nan 0.000 0.500 23 G N 0.990 109.527 108.800 -0.438 0.000 2.141 23 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.231 23 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.231 23 G C -0.085 174.537 174.900 -0.463 0.000 0.984 23 G CA -0.059 44.795 45.100 -0.410 0.000 0.660 23 G HN 0.295 nan 8.290 nan 0.000 0.525 24 Y N -0.714 119.468 120.300 -0.195 0.000 2.376 24 Y HA 0.577 5.127 4.550 -0.001 0.000 0.325 24 Y C 0.919 176.650 175.900 -0.282 0.000 1.199 24 Y CA -1.400 56.554 58.100 -0.242 0.000 1.206 24 Y CB 0.847 39.229 38.460 -0.129 0.000 1.229 24 Y HN 0.139 nan 8.280 nan 0.000 0.480 25 Y N 1.736 122.086 120.300 0.084 0.000 2.605 25 Y HA 0.131 4.680 4.550 -0.001 0.000 0.336 25 Y C 0.360 176.176 175.900 -0.140 0.000 1.111 25 Y CA 0.244 58.312 58.100 -0.054 0.000 1.422 25 Y CB 0.311 38.760 38.460 -0.018 0.000 1.193 25 Y HN 0.524 nan 8.280 nan 0.000 0.526 26 T N 4.869 119.317 114.554 -0.175 0.000 2.883 26 T HA 0.696 5.045 4.350 -0.001 0.000 0.296 26 T C -1.206 173.290 174.700 -0.339 0.000 1.117 26 T CA -0.741 61.148 62.100 -0.351 0.000 1.006 26 T CB 2.209 70.680 68.868 -0.660 0.000 1.191 26 T HN 0.521 nan 8.240 nan 0.000 0.508 27 I N -0.521 120.039 120.570 -0.016 0.000 3.093 27 I HA 0.575 4.744 4.170 -0.001 0.000 0.308 27 I C 0.563 176.865 176.117 0.308 0.000 1.303 27 I CA 0.304 61.734 61.300 0.216 0.000 0.975 27 I CB 1.610 39.701 38.000 0.153 0.000 1.286 27 I HN 0.917 nan 8.210 nan 0.000 0.459 28 G N 4.385 113.350 108.800 0.275 0.000 2.556 28 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.283 28 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.283 28 G C -0.062 174.935 174.900 0.162 0.000 1.177 28 G CA 0.371 45.576 45.100 0.175 0.000 0.978 28 G HN 0.763 nan 8.290 nan 0.000 0.554 29 I N 2.662 123.286 120.570 0.089 0.000 2.325 29 I HA 0.470 4.639 4.170 -0.001 0.000 0.285 29 I C 1.453 177.699 176.117 0.215 0.000 1.128 29 I CA 0.808 62.082 61.300 -0.044 0.000 1.261 29 I CB 0.129 37.756 38.000 -0.622 0.000 1.529 29 I HN 1.770 nan 8.210 nan 0.000 0.557 30 G N 2.585 111.574 108.800 0.315 0.000 2.179 30 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.257 30 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.257 30 G C 0.229 175.276 174.900 0.246 0.000 1.010 30 G CA 0.032 45.352 45.100 0.367 0.000 0.736 30 G HN 0.732 nan 8.290 nan 0.000 0.513 31 H N -0.171 118.987 119.070 0.147 0.000 3.004 31 H HA 0.492 5.047 4.556 -0.001 0.000 0.267 31 H C 0.795 176.117 175.328 -0.009 0.000 1.165 31 H CA -0.742 55.337 56.048 0.050 0.000 1.450 31 H CB 0.179 29.992 29.762 0.086 0.000 1.488 31 H HN 0.353 nan 8.280 nan 0.000 0.478 32 L N 5.473 126.458 121.223 -0.397 0.000 2.499 32 L HA 0.006 4.346 4.340 -0.001 0.000 0.273 32 L C -0.069 176.610 176.870 -0.319 0.000 1.195 32 L CA 0.596 55.263 54.840 -0.289 0.000 0.882 32 L CB 0.229 42.138 42.059 -0.251 0.000 1.133 32 L HN 0.847 nan 8.230 nan 0.000 0.483 33 L N 2.893 124.052 121.223 -0.107 0.000 2.269 33 L HA 0.248 4.588 4.340 -0.001 0.000 0.200 33 L C 0.801 177.645 176.870 -0.043 0.000 1.069 33 L CA 0.668 55.494 54.840 -0.023 0.000 0.804 33 L CB -0.023 42.073 42.059 0.061 0.000 0.987 33 L HN 0.770 nan 8.230 nan 0.000 0.468 34 T N -1.790 112.747 114.554 -0.028 0.000 2.885 34 T HA 0.229 4.578 4.350 -0.001 0.000 0.322 34 T C -0.197 174.422 174.700 -0.134 0.000 1.387 34 T CA -0.614 61.453 62.100 -0.055 0.000 1.041 34 T CB 1.812 70.693 68.868 0.021 0.000 1.287 34 T HN -0.034 nan 8.240 nan 0.000 0.491 35 K N 1.103 121.340 120.400 -0.271 0.000 2.379 35 K HA 0.181 4.500 4.320 -0.001 0.000 0.194 35 K C 0.987 177.535 176.600 -0.087 0.000 1.031 35 K CA -0.014 55.962 56.287 -0.519 0.000 1.037 35 K CB 0.281 32.369 32.500 -0.686 0.000 0.824 35 K HN 0.522 nan 8.250 nan 0.000 0.516 36 S N 1.599 117.301 115.700 0.003 0.000 2.572 36 S HA 0.089 4.558 4.470 -0.001 0.000 0.279 36 S C -1.824 172.888 174.600 0.186 0.000 1.341 36 S CA -1.260 56.990 58.200 0.083 0.000 1.043 36 S CB 0.714 63.949 63.200 0.058 0.000 0.887 36 S HN -0.065 nan 8.310 nan 0.000 0.516 37 P HA 0.112 nan 4.420 nan 0.000 0.245 37 P C 0.025 177.497 177.300 0.287 0.000 1.212 37 P CA 0.239 63.450 63.100 0.184 0.000 0.774 37 P CB -0.001 31.763 31.700 0.106 0.000 0.999 38 S N 0.351 116.183 115.700 0.220 0.000 2.475 38 S HA 0.210 4.679 4.470 -0.001 0.000 0.281 38 S C 0.987 175.595 174.600 0.012 0.000 1.198 38 S CA -0.704 57.577 58.200 0.135 0.000 1.063 38 S CB 0.270 63.504 63.200 0.056 0.000 0.972 38 S HN -0.109 nan 8.310 nan 0.000 0.486 39 L N 5.852 127.003 121.223 -0.121 0.000 2.275 39 L HA 0.056 4.395 4.340 -0.001 0.000 0.215 39 L C 1.738 178.426 176.870 -0.303 0.000 1.119 39 L CA 1.737 56.273 54.840 -0.506 0.000 0.790 39 L CB -0.544 41.321 42.059 -0.323 0.000 0.919 39 L HN 0.651 nan 8.230 nan 0.000 0.443 40 N N 0.030 118.645 118.700 -0.141 0.000 2.207 40 N HA -0.022 4.717 4.740 -0.001 0.000 0.182 40 N C 1.844 177.308 175.510 -0.076 0.000 1.020 40 N CA 1.318 54.314 53.050 -0.089 0.000 0.858 40 N CB -0.232 38.228 38.487 -0.045 0.000 0.991 40 N HN 0.492 nan 8.380 nan 0.000 0.427 41 A N 1.057 123.843 122.820 -0.056 0.000 1.972 41 A HA 0.020 4.339 4.320 -0.001 0.000 0.219 41 A C 2.334 179.885 177.584 -0.054 0.000 1.169 41 A CA 1.798 53.816 52.037 -0.033 0.000 0.635 41 A CB -0.614 18.387 19.000 0.003 0.000 0.810 41 A HN 0.309 nan 8.150 nan 0.000 0.446 42 A N -0.168 122.578 122.820 -0.124 0.000 1.873 42 A HA -0.137 4.183 4.320 -0.001 0.000 0.215 42 A C 2.097 179.614 177.584 -0.112 0.000 1.186 42 A CA 1.823 53.773 52.037 -0.145 0.000 0.616 42 A CB -0.418 18.334 19.000 -0.412 0.000 0.823 42 A HN 0.503 nan 8.150 nan 0.000 0.442 43 K N -0.306 120.011 120.400 -0.138 0.000 2.147 43 K HA -0.105 4.215 4.320 -0.001 0.000 0.205 43 K C 2.403 178.975 176.600 -0.046 0.000 1.049 43 K CA 1.363 57.599 56.287 -0.085 0.000 0.936 43 K CB -0.138 32.311 32.500 -0.085 0.000 0.722 43 K HN 0.494 nan 8.250 nan 0.000 0.446 44 S N 0.648 116.323 115.700 -0.043 0.000 2.387 44 S HA -0.099 4.370 4.470 -0.001 0.000 0.226 44 S C 1.764 176.356 174.600 -0.012 0.000 1.026 44 S CA 0.892 59.077 58.200 -0.024 0.000 0.972 44 S CB -0.032 63.155 63.200 -0.023 0.000 0.814 44 S HN 0.171 nan 8.310 nan 0.000 0.477 45 E N 0.983 121.177 120.200 -0.009 0.000 2.106 45 E HA -0.076 4.273 4.350 -0.001 0.000 0.192 45 E C 2.042 178.656 176.600 0.023 0.000 0.984 45 E CA 0.768 57.173 56.400 0.010 0.000 0.806 45 E CB -0.549 29.160 29.700 0.015 0.000 0.750 45 E HN 0.491 nan 8.360 nan 0.000 0.458 46 L N 1.874 123.105 121.223 0.013 0.000 2.017 46 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 46 L C 1.523 178.396 176.870 0.006 0.000 1.073 46 L CA 1.929 56.780 54.840 0.018 0.000 0.745 46 L CB -0.504 41.560 42.059 0.008 0.000 0.894 46 L HN -0.089 nan 8.230 nan 0.000 0.432 47 D N -0.337 120.061 120.400 -0.002 0.000 2.144 47 D HA -0.227 4.412 4.640 -0.001 0.000 0.199 47 D C 2.105 178.404 176.300 -0.001 0.000 0.984 47 D CA 1.455 55.453 54.000 -0.004 0.000 0.834 47 D CB -0.071 40.725 40.800 -0.007 0.000 0.955 47 D HN 0.450 nan 8.370 nan 0.000 0.465 48 K N 0.918 121.319 120.400 0.002 0.000 2.026 48 K HA -0.088 4.231 4.320 -0.001 0.000 0.208 48 K C 2.027 178.631 176.600 0.007 0.000 1.048 48 K CA 1.377 57.667 56.287 0.005 0.000 0.929 48 K CB -0.068 32.437 32.500 0.008 0.000 0.713 48 K HN 0.004 nan 8.250 nan 0.000 0.439 49 A N 1.012 123.839 122.820 0.012 0.000 1.933 49 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 49 A C 1.968 179.539 177.584 -0.021 0.000 1.175 49 A CA 1.374 53.411 52.037 0.001 0.000 0.628 49 A CB -0.322 18.680 19.000 0.002 0.000 0.814 49 A HN 0.361 nan 8.150 nan 0.000 0.444 50 I N -1.928 118.631 120.570 -0.017 0.000 3.462 50 I HA 0.149 4.318 4.170 -0.001 0.000 0.290 50 I C 1.730 177.842 176.117 -0.008 0.000 1.236 50 I CA 1.258 62.548 61.300 -0.017 0.000 1.418 50 I CB -1.043 36.948 38.000 -0.015 0.000 1.102 50 I HN 0.517 nan 8.210 nan 0.000 0.441 51 G N 2.999 111.796 108.800 -0.005 0.000 2.137 51 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.237 51 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.237 51 G C 0.384 175.283 174.900 -0.003 0.000 1.002 51 G CA 0.532 45.630 45.100 -0.003 0.000 0.702 51 G HN 0.578 nan 8.290 nan 0.000 0.515 52 R N -1.888 118.611 120.500 -0.003 0.000 2.752 52 R HA 0.512 4.852 4.340 -0.001 0.000 0.271 52 R C -1.176 175.122 176.300 -0.003 0.000 1.026 52 R CA -0.947 55.152 56.100 -0.002 0.000 0.901 52 R CB 0.240 30.539 30.300 -0.002 0.000 1.243 52 R HN -0.000 nan 8.270 nan 0.000 0.463 53 N N 0.738 119.436 118.700 -0.003 0.000 2.402 53 N HA 0.047 4.786 4.740 -0.001 0.000 0.259 53 N C 0.594 176.102 175.510 -0.003 0.000 1.167 53 N CA 0.345 53.392 53.050 -0.004 0.000 0.949 53 N CB 1.380 39.864 38.487 -0.004 0.000 1.212 53 N HN 0.673 nan 8.380 nan 0.000 0.493 54 T N -0.051 114.501 114.554 -0.004 0.000 3.044 54 T HA 0.029 4.378 4.350 -0.001 0.000 0.255 54 T C 0.902 175.602 174.700 -0.001 0.000 1.073 54 T CA 0.155 62.255 62.100 -0.001 0.000 1.125 54 T CB -0.113 68.756 68.868 0.001 0.000 0.908 54 T HN 0.527 nan 8.240 nan 0.000 0.480 55 N N 0.875 119.571 118.700 -0.006 0.000 2.776 55 N HA -0.150 4.589 4.740 -0.001 0.000 0.249 55 N C 0.933 176.439 175.510 -0.007 0.000 1.111 55 N CA 1.488 54.533 53.050 -0.008 0.000 0.711 55 N CB -1.625 36.860 38.487 -0.004 0.000 1.065 55 N HN 1.241 nan 8.380 nan 0.000 0.556 56 G N -2.829 105.966 108.800 -0.008 0.000 2.159 56 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.256 56 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.256 56 G C -0.098 174.814 174.900 0.021 0.000 0.977 56 G CA 0.402 45.500 45.100 -0.003 0.000 0.652 56 G HN 0.980 nan 8.290 nan 0.000 0.531 57 V N 1.601 121.527 119.914 0.019 0.000 2.709 57 V HA 0.782 4.901 4.120 -0.001 0.000 0.308 57 V C 0.358 176.466 176.094 0.024 0.000 1.062 57 V CA -0.364 61.953 62.300 0.028 0.000 0.901 57 V CB 1.927 33.763 31.823 0.022 0.000 1.003 57 V HN 0.759 nan 8.190 nan 0.000 0.425 58 I N 1.101 121.690 120.570 0.031 0.000 3.108 58 I HA 0.879 5.048 4.170 -0.001 0.000 0.312 58 I C 0.242 176.373 176.117 0.024 0.000 1.095 58 I CA -0.618 60.697 61.300 0.025 0.000 1.000 58 I CB 2.516 40.532 38.000 0.027 0.000 1.229 58 I HN 0.652 nan 8.210 nan 0.000 0.454 59 T N -0.801 113.764 114.554 0.019 0.000 2.847 59 T HA 0.298 4.648 4.350 -0.001 0.000 0.279 59 T C 0.809 175.521 174.700 0.021 0.000 0.984 59 T CA -0.410 61.700 62.100 0.017 0.000 0.988 59 T CB 1.639 70.514 68.868 0.012 0.000 1.040 59 T HN 0.896 nan 8.240 nan 0.000 0.528 60 K N 0.490 120.901 120.400 0.017 0.000 2.044 60 K HA -0.217 4.102 4.320 -0.001 0.000 0.210 60 K C 1.703 178.321 176.600 0.029 0.000 1.049 60 K CA 2.294 58.593 56.287 0.020 0.000 0.927 60 K CB -0.503 32.005 32.500 0.013 0.000 0.713 60 K HN 0.742 nan 8.250 nan 0.000 0.443 61 D N 0.117 120.531 120.400 0.023 0.000 2.116 61 D HA -0.168 4.471 4.640 -0.001 0.000 0.193 61 D C 1.732 178.051 176.300 0.032 0.000 0.998 61 D CA 1.646 55.660 54.000 0.025 0.000 0.836 61 D CB 0.093 40.901 40.800 0.014 0.000 0.951 61 D HN 0.328 nan 8.370 nan 0.000 0.449 62 E N -0.062 120.153 120.200 0.025 0.000 2.077 62 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 62 E C 2.117 178.737 176.600 0.033 0.000 0.989 62 E CA 0.912 57.325 56.400 0.021 0.000 0.800 62 E CB -0.099 29.608 29.700 0.012 0.000 0.746 62 E HN 0.269 nan 8.360 nan 0.000 0.452 63 A N 1.206 124.054 122.820 0.046 0.000 1.902 63 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 63 A C 1.904 179.565 177.584 0.128 0.000 1.181 63 A CA 1.506 53.584 52.037 0.068 0.000 0.623 63 A CB -0.362 18.672 19.000 0.056 0.000 0.818 63 A HN 0.152 nan 8.150 nan 0.000 0.443 64 E N -0.673 119.604 120.200 0.127 0.000 2.152 64 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 64 E C 2.041 178.760 176.600 0.199 0.000 0.983 64 E CA 1.255 57.779 56.400 0.206 0.000 0.818 64 E CB -0.048 29.734 29.700 0.137 0.000 0.758 64 E HN 0.705 nan 8.360 nan 0.000 0.467 65 K N 0.898 121.366 120.400 0.114 0.000 2.103 65 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 65 K C 1.964 178.624 176.600 0.099 0.000 1.052 65 K CA 0.752 57.090 56.287 0.084 0.000 0.945 65 K CB 0.021 32.546 32.500 0.040 0.000 0.722 65 K HN 0.071 nan 8.250 nan 0.000 0.443 66 L N 0.303 121.576 121.223 0.082 0.000 2.046 66 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 66 L C 2.416 179.433 176.870 0.246 0.000 1.077 66 L CA 1.389 56.253 54.840 0.040 0.000 0.747 66 L CB -0.465 41.503 42.059 -0.153 0.000 0.896 66 L HN 0.251 nan 8.230 nan 0.000 0.432 67 F N 1.067 121.110 119.950 0.155 0.000 2.102 67 F HA -0.283 4.243 4.527 -0.001 0.000 0.298 67 F C 2.237 178.223 175.800 0.310 0.000 1.105 67 F CA 1.798 59.959 58.000 0.269 0.000 1.239 67 F CB -0.088 39.062 39.000 0.249 0.000 0.991 67 F HN 0.146 nan 8.300 nan 0.000 0.474 68 N N -0.165 118.685 118.700 0.251 0.000 2.104 68 N HA -0.254 4.486 4.740 -0.001 0.000 0.190 68 N C 1.669 177.261 175.510 0.138 0.000 1.024 68 N CA 1.681 54.839 53.050 0.180 0.000 0.853 68 N CB -0.199 38.349 38.487 0.103 0.000 1.008 68 N HN 0.463 nan 8.380 nan 0.000 0.424 69 Q N 0.318 120.198 119.800 0.134 0.000 2.124 69 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 69 Q C 1.058 177.129 176.000 0.118 0.000 0.977 69 Q CA 1.071 56.937 55.803 0.104 0.000 0.850 69 Q CB 0.086 28.876 28.738 0.087 0.000 0.901 69 Q HN 0.399 nan 8.270 nan 0.000 0.429 70 D N -0.071 120.444 120.400 0.192 0.000 2.144 70 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 70 D C 1.955 178.380 176.300 0.208 0.000 0.978 70 D CA 0.846 54.969 54.000 0.204 0.000 0.833 70 D CB -0.091 40.876 40.800 0.277 0.000 0.961 70 D HN 0.060 nan 8.370 nan 0.000 0.470 71 V N 1.040 121.034 119.914 0.133 0.000 2.307 71 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 71 V C 2.147 178.223 176.094 -0.031 0.000 1.045 71 V CA 1.798 64.060 62.300 -0.064 0.000 1.024 71 V CB -0.475 30.985 31.823 -0.604 0.000 0.651 71 V HN 0.081 nan 8.190 nan 0.000 0.449 72 D N 0.411 120.818 120.400 0.011 0.000 2.104 72 D HA -0.168 4.471 4.640 -0.001 0.000 0.194 72 D C 2.122 178.425 176.300 0.005 0.000 0.994 72 D CA 1.692 55.702 54.000 0.017 0.000 0.830 72 D CB -0.180 40.645 40.800 0.042 0.000 0.959 72 D HN 0.360 nan 8.370 nan 0.000 0.452 73 A N 0.403 123.235 122.820 0.020 0.000 1.902 73 A HA 0.042 4.361 4.320 -0.001 0.000 0.217 73 A C 2.365 179.942 177.584 -0.012 0.000 1.181 73 A CA 2.237 54.276 52.037 0.003 0.000 0.623 73 A CB -1.082 17.923 19.000 0.009 0.000 0.818 73 A HN 0.327 nan 8.150 nan 0.000 0.443 74 A N -0.378 122.449 122.820 0.011 0.000 1.865 74 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 74 A C 2.241 179.798 177.584 -0.045 0.000 1.191 74 A CA 1.985 54.029 52.037 0.011 0.000 0.623 74 A CB -1.170 17.892 19.000 0.103 0.000 0.826 74 A HN 0.442 nan 8.150 nan 0.000 0.444 75 V N 0.027 119.903 119.914 -0.064 0.000 2.252 75 V HA -0.330 3.789 4.120 -0.001 0.000 0.249 75 V C 2.671 178.663 176.094 -0.170 0.000 1.056 75 V CA 2.466 64.680 62.300 -0.143 0.000 1.022 75 V CB -0.889 30.871 31.823 -0.104 0.000 0.641 75 V HN 0.529 nan 8.190 nan 0.000 0.445 76 R N -0.061 120.380 120.500 -0.097 0.000 2.081 76 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 76 R C 2.499 178.749 176.300 -0.084 0.000 1.131 76 R CA 1.484 57.536 56.100 -0.080 0.000 0.960 76 R CB -0.905 29.368 30.300 -0.044 0.000 0.856 76 R HN 0.621 nan 8.270 nan 0.000 0.436 77 G N 1.263 110.019 108.800 -0.073 0.000 2.446 77 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 77 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 77 G C 1.441 176.292 174.900 -0.083 0.000 1.168 77 G CA 0.799 45.860 45.100 -0.065 0.000 0.771 77 G HN 0.184 nan 8.290 nan 0.000 0.551 78 I N 0.477 120.973 120.570 -0.124 0.000 2.226 78 I HA -0.143 4.026 4.170 -0.001 0.000 0.245 78 I C 2.678 178.696 176.117 -0.164 0.000 1.100 78 I CA 0.728 61.936 61.300 -0.153 0.000 1.374 78 I CB -0.188 37.639 38.000 -0.289 0.000 1.057 78 I HN 0.132 nan 8.210 nan 0.000 0.413 79 L N -0.053 121.048 121.223 -0.203 0.000 2.191 79 L HA -0.170 4.170 4.340 -0.001 0.000 0.212 79 L C 2.512 179.337 176.870 -0.075 0.000 1.103 79 L CA 1.206 55.957 54.840 -0.149 0.000 0.769 79 L CB -0.510 41.460 42.059 -0.148 0.000 0.908 79 L HN 0.200 nan 8.230 nan 0.000 0.438 80 R N -0.681 119.780 120.500 -0.064 0.000 2.254 80 R HA 0.046 4.385 4.340 -0.001 0.000 0.195 80 R C 0.766 177.048 176.300 -0.029 0.000 0.957 80 R CA -0.109 55.968 56.100 -0.039 0.000 1.024 80 R CB 0.062 30.340 30.300 -0.037 0.000 0.952 80 R HN 0.249 nan 8.270 nan 0.000 0.484 81 N N 0.644 119.324 118.700 -0.033 0.000 2.444 81 N HA 0.067 4.806 4.740 -0.001 0.000 0.271 81 N C 0.336 175.841 175.510 -0.008 0.000 1.069 81 N CA 0.094 53.132 53.050 -0.020 0.000 0.965 81 N CB 1.749 40.223 38.487 -0.022 0.000 1.092 81 N HN 0.033 nan 8.380 nan 0.000 0.476 82 A N 4.135 126.954 122.820 -0.002 0.000 2.067 82 A HA -0.091 4.229 4.320 -0.001 0.000 0.219 82 A C 1.862 179.452 177.584 0.011 0.000 1.158 82 A CA 1.288 53.328 52.037 0.004 0.000 0.661 82 A CB 0.049 19.051 19.000 0.004 0.000 0.801 82 A HN 0.689 nan 8.150 nan 0.000 0.452 83 K N -0.680 119.727 120.400 0.011 0.000 2.211 83 K HA 0.280 4.599 4.320 -0.001 0.000 0.201 83 K C 1.598 178.215 176.600 0.027 0.000 1.052 83 K CA 0.542 56.840 56.287 0.018 0.000 0.973 83 K CB -0.100 32.412 32.500 0.018 0.000 0.766 83 K HN 0.459 nan 8.250 nan 0.000 0.466 84 L N 0.214 121.451 121.223 0.025 0.000 2.168 84 L HA 0.038 4.377 4.340 -0.001 0.000 0.203 84 L C 2.293 179.206 176.870 0.072 0.000 1.078 84 L CA 0.712 55.577 54.840 0.042 0.000 0.780 84 L CB -0.286 41.785 42.059 0.018 0.000 0.939 84 L HN 0.068 nan 8.230 nan 0.000 0.451 85 K N 0.711 121.137 120.400 0.043 0.000 2.034 85 K HA -0.203 4.116 4.320 -0.001 0.000 0.214 85 K C -0.595 176.075 176.600 0.117 0.000 1.051 85 K CA 2.015 58.339 56.287 0.062 0.000 0.931 85 K CB -0.821 31.692 32.500 0.023 0.000 0.715 85 K HN 0.170 nan 8.250 nan 0.000 0.446 86 P HA -0.112 nan 4.420 nan 0.000 0.218 86 P C 1.409 178.763 177.300 0.090 0.000 1.149 86 P CA 1.015 64.160 63.100 0.075 0.000 0.817 86 P CB 0.005 31.732 31.700 0.045 0.000 0.785 87 V N -1.183 118.791 119.914 0.101 0.000 2.323 87 V HA -0.245 3.875 4.120 -0.001 0.000 0.244 87 V C 2.480 178.660 176.094 0.143 0.000 1.041 87 V CA 1.559 63.922 62.300 0.104 0.000 1.025 87 V CB -1.579 30.299 31.823 0.091 0.000 0.656 87 V HN -0.024 nan 8.190 nan 0.000 0.451 88 Y N 1.568 121.900 120.300 0.053 0.000 2.081 88 Y HA -0.305 4.244 4.550 -0.003 0.000 0.280 88 Y C 2.450 178.382 175.900 0.052 0.000 1.163 88 Y CA 2.246 60.380 58.100 0.056 0.000 1.135 88 Y CB -0.304 38.179 38.460 0.038 0.000 0.970 88 Y HN 0.286 nan 8.280 nan 0.000 0.498 89 D N -0.837 119.691 120.400 0.213 0.000 2.182 89 D HA -0.174 4.465 4.640 -0.001 0.000 0.201 89 D C 2.376 178.700 176.300 0.041 0.000 0.986 89 D CA 1.603 55.674 54.000 0.119 0.000 0.847 89 D CB -0.450 40.422 40.800 0.120 0.000 0.942 89 D HN 0.483 nan 8.370 nan 0.000 0.467 90 S N -0.659 115.070 115.700 0.048 0.000 2.489 90 S HA 0.006 4.475 4.470 -0.001 0.000 0.228 90 S C 1.008 175.637 174.600 0.050 0.000 0.995 90 S CA -0.103 58.125 58.200 0.046 0.000 0.934 90 S CB -0.121 63.111 63.200 0.053 0.000 0.771 90 S HN 0.096 nan 8.310 nan 0.000 0.522 91 L N 3.072 124.296 121.223 0.003 0.000 2.399 91 L HA 0.353 4.692 4.340 -0.001 0.000 0.266 91 L C 0.594 177.419 176.870 -0.074 0.000 1.114 91 L CA -0.899 53.941 54.840 0.001 0.000 0.804 91 L CB 0.556 42.592 42.059 -0.037 0.000 1.146 91 L HN 0.408 nan 8.230 nan 0.000 0.451 92 D N 1.359 121.722 120.400 -0.061 0.000 2.384 92 D HA 0.046 4.685 4.640 -0.001 0.000 0.244 92 D C 0.772 176.975 176.300 -0.161 0.000 1.251 92 D CA -0.106 53.835 54.000 -0.098 0.000 0.961 92 D CB 1.343 42.080 40.800 -0.105 0.000 1.116 92 D HN 0.576 nan 8.370 nan 0.000 0.484 93 A N 0.728 123.467 122.820 -0.134 0.000 1.933 93 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 93 A C 2.363 179.843 177.584 -0.173 0.000 1.175 93 A CA 1.387 53.352 52.037 -0.121 0.000 0.628 93 A CB -0.797 18.182 19.000 -0.036 0.000 0.814 93 A HN 0.441 nan 8.150 nan 0.000 0.444 94 V N -0.123 119.618 119.914 -0.288 0.000 2.323 94 V HA -0.230 3.890 4.120 -0.001 0.000 0.244 94 V C 2.583 178.349 176.094 -0.546 0.000 1.041 94 V CA 2.109 64.065 62.300 -0.573 0.000 1.025 94 V CB -0.795 30.526 31.823 -0.837 0.000 0.656 94 V HN 0.521 nan 8.190 nan 0.000 0.451 95 R N -0.255 119.990 120.500 -0.424 0.000 2.120 95 R HA -0.115 4.225 4.340 -0.001 0.000 0.234 95 R C 2.517 178.670 176.300 -0.246 0.000 1.123 95 R CA 1.240 57.131 56.100 -0.349 0.000 0.975 95 R CB -0.338 29.850 30.300 -0.187 0.000 0.866 95 R HN 0.475 nan 8.270 nan 0.000 0.446 96 R N 0.328 120.683 120.500 -0.242 0.000 2.091 96 R HA -0.111 4.228 4.340 -0.001 0.000 0.238 96 R C 2.343 178.592 176.300 -0.086 0.000 1.136 96 R CA 1.464 57.410 56.100 -0.256 0.000 0.959 96 R CB -0.369 29.644 30.300 -0.479 0.000 0.856 96 R HN 0.210 nan 8.270 nan 0.000 0.437 97 A N 1.156 123.902 122.820 -0.123 0.000 1.933 97 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 97 A C 2.364 179.865 177.584 -0.139 0.000 1.175 97 A CA 1.707 53.711 52.037 -0.055 0.000 0.628 97 A CB -0.639 18.416 19.000 0.090 0.000 0.814 97 A HN 0.415 nan 8.150 nan 0.000 0.444 98 A N -0.643 121.965 122.820 -0.353 0.000 1.908 98 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 98 A C 2.135 179.534 177.584 -0.309 0.000 1.181 98 A CA 1.788 53.490 52.037 -0.559 0.000 0.627 98 A CB -0.551 17.603 19.000 -1.410 0.000 0.818 98 A HN 0.659 nan 8.150 nan 0.000 0.445 99 L N -0.290 120.900 121.223 -0.054 0.000 2.109 99 L HA 0.002 4.342 4.340 -0.001 0.000 0.207 99 L C 2.183 179.123 176.870 0.117 0.000 1.086 99 L CA 1.433 56.405 54.840 0.220 0.000 0.760 99 L CB -0.332 41.927 42.059 0.333 0.000 0.910 99 L HN 0.425 nan 8.230 nan 0.000 0.437 100 I N -0.305 120.326 120.570 0.102 0.000 2.226 100 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 100 I C 2.358 178.514 176.117 0.065 0.000 1.100 100 I CA 1.272 62.620 61.300 0.080 0.000 1.374 100 I CB -0.595 37.439 38.000 0.057 0.000 1.057 100 I HN 0.432 nan 8.210 nan 0.000 0.413 101 N N 1.518 120.233 118.700 0.024 0.000 2.043 101 N HA -0.217 4.522 4.740 -0.001 0.000 0.193 101 N C 1.963 177.546 175.510 0.121 0.000 1.037 101 N CA 1.886 54.967 53.050 0.052 0.000 0.851 101 N CB -0.149 38.357 38.487 0.031 0.000 1.027 101 N HN 0.270 nan 8.380 nan 0.000 0.422 102 M N 0.002 119.628 119.600 0.044 0.000 2.080 102 M HA -0.159 4.320 4.480 -0.001 0.000 0.260 102 M C 2.260 178.521 176.300 -0.065 0.000 1.068 102 M CA 1.282 56.523 55.300 -0.099 0.000 1.109 102 M CB -0.337 32.087 32.600 -0.293 0.000 1.342 102 M HN -0.033 nan 8.290 nan 0.000 0.405 103 V N -0.204 119.707 119.914 -0.005 0.000 2.427 103 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 103 V C 2.110 178.245 176.094 0.068 0.000 1.051 103 V CA 1.783 64.086 62.300 0.004 0.000 1.048 103 V CB -0.767 31.061 31.823 0.009 0.000 0.666 103 V HN 0.375 nan 8.190 nan 0.000 0.456 104 F N 0.554 120.496 119.950 -0.014 0.000 2.171 104 F HA -0.218 4.308 4.527 -0.002 0.000 0.300 104 F C 2.508 178.331 175.800 0.039 0.000 1.090 104 F CA 2.288 60.300 58.000 0.019 0.000 1.293 104 F CB -0.090 38.938 39.000 0.046 0.000 1.013 104 F HN 0.128 nan 8.300 nan 0.000 0.486 105 Q N -0.089 119.881 119.800 0.283 0.000 2.096 105 Q HA -0.136 4.204 4.340 -0.001 0.000 0.197 105 Q C 1.995 178.047 176.000 0.086 0.000 0.964 105 Q CA 1.683 57.617 55.803 0.219 0.000 0.838 105 Q CB -0.007 28.894 28.738 0.272 0.000 0.906 105 Q HN 0.621 nan 8.270 nan 0.000 0.444 106 M N -2.210 117.401 119.600 0.018 0.000 2.306 106 M HA 0.361 4.840 4.480 -0.001 0.000 0.292 106 M C 0.243 176.526 176.300 -0.027 0.000 1.018 106 M CA 0.645 55.941 55.300 -0.006 0.000 1.007 106 M CB 1.493 34.062 32.600 -0.052 0.000 1.510 106 M HN 0.105 nan 8.290 nan 0.000 0.537 107 G N 1.994 110.766 108.800 -0.046 0.000 2.731 107 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.686 107 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.686 107 G C -0.100 174.774 174.900 -0.044 0.000 1.395 107 G CA 0.094 45.163 45.100 -0.051 0.000 0.870 107 G HN 0.571 nan 8.290 nan 0.000 0.591 108 E N -0.332 119.845 120.200 -0.039 0.000 2.070 108 E HA -0.195 4.155 4.350 -0.001 0.000 0.197 108 E C 2.650 179.240 176.600 -0.016 0.000 1.004 108 E CA 2.272 58.653 56.400 -0.031 0.000 0.805 108 E CB -0.178 29.503 29.700 -0.031 0.000 0.744 108 E HN 0.662 nan 8.360 nan 0.000 0.451 109 T N -0.260 114.288 114.554 -0.010 0.000 2.652 109 T HA -0.156 4.193 4.350 -0.001 0.000 0.267 109 T C 1.717 176.435 174.700 0.030 0.000 1.039 109 T CA 1.303 63.407 62.100 0.007 0.000 1.153 109 T CB -0.793 68.078 68.868 0.004 0.000 0.863 109 T HN 0.420 nan 8.240 nan 0.000 0.428 110 G N 1.201 110.018 108.800 0.029 0.000 2.491 110 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.218 110 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.218 110 G C 1.717 176.679 174.900 0.103 0.000 1.180 110 G CA 1.198 46.340 45.100 0.071 0.000 0.774 110 G HN 0.450 nan 8.290 nan 0.000 0.562 111 V N 1.617 121.510 119.914 -0.035 0.000 2.358 111 V HA -0.090 4.029 4.120 -0.001 0.000 0.246 111 V C 3.317 179.432 176.094 0.034 0.000 1.047 111 V CA 1.842 64.060 62.300 -0.136 0.000 1.035 111 V CB -0.922 30.773 31.823 -0.213 0.000 0.658 111 V HN 0.489 nan 8.190 nan 0.000 0.452 112 A N 0.740 123.584 122.820 0.040 0.000 2.076 112 A HA -0.111 4.209 4.320 -0.001 0.000 0.220 112 A C 2.302 179.942 177.584 0.094 0.000 1.160 112 A CA 1.740 53.810 52.037 0.054 0.000 0.653 112 A CB -0.981 18.036 19.000 0.028 0.000 0.801 112 A HN 0.564 nan 8.150 nan 0.000 0.455 113 G N -1.827 107.058 108.800 0.143 0.000 2.534 113 G HA2 0.003 3.963 3.960 -0.001 0.000 0.217 113 G HA3 0.003 3.963 3.960 -0.001 0.000 0.217 113 G C 0.651 175.632 174.900 0.136 0.000 1.128 113 G CA 0.065 45.239 45.100 0.122 0.000 0.784 113 G HN 0.487 nan 8.290 nan 0.000 0.542 114 F N 2.212 122.140 119.950 -0.036 0.000 2.783 114 F HA 0.138 4.663 4.527 -0.002 0.000 0.338 114 F C 2.080 177.858 175.800 -0.037 0.000 1.178 114 F CA -0.490 57.488 58.000 -0.037 0.000 1.343 114 F CB -0.230 38.731 39.000 -0.065 0.000 1.496 114 F HN -0.035 nan 8.300 nan 0.000 0.583 115 T N -0.264 114.337 114.554 0.079 0.000 2.594 115 T HA -0.315 4.035 4.350 -0.001 0.000 0.266 115 T C 1.953 176.667 174.700 0.024 0.000 1.070 115 T CA 1.991 64.114 62.100 0.038 0.000 1.166 115 T CB -0.163 68.711 68.868 0.010 0.000 0.862 115 T HN 0.412 nan 8.240 nan 0.000 0.436 116 N N 0.942 119.647 118.700 0.009 0.000 2.120 116 N HA -0.038 4.701 4.740 -0.001 0.000 0.188 116 N C 2.226 177.738 175.510 0.004 0.000 1.024 116 N CA 1.234 54.282 53.050 -0.003 0.000 0.852 116 N CB -0.595 37.881 38.487 -0.018 0.000 1.003 116 N HN 0.331 nan 8.380 nan 0.000 0.424 117 S N 1.523 117.246 115.700 0.039 0.000 2.368 117 S HA 0.029 4.498 4.470 -0.001 0.000 0.225 117 S C 2.197 176.781 174.600 -0.025 0.000 1.030 117 S CA 0.587 58.806 58.200 0.031 0.000 0.999 117 S CB -0.298 62.977 63.200 0.126 0.000 0.844 117 S HN 0.235 nan 8.310 nan 0.000 0.459 118 L N 0.998 122.221 121.223 -0.000 0.000 2.042 118 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 118 L C 2.804 179.659 176.870 -0.026 0.000 1.076 118 L CA 1.389 56.218 54.840 -0.019 0.000 0.749 118 L CB -0.463 41.605 42.059 0.015 0.000 0.893 118 L HN 0.261 nan 8.230 nan 0.000 0.432 119 R N 0.144 120.631 120.500 -0.022 0.000 2.096 119 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 119 R C 2.323 178.585 176.300 -0.064 0.000 1.127 119 R CA 1.400 57.480 56.100 -0.035 0.000 0.968 119 R CB -0.091 30.192 30.300 -0.028 0.000 0.861 119 R HN 0.307 nan 8.270 nan 0.000 0.440 120 M N 0.191 119.749 119.600 -0.070 0.000 2.175 120 M HA -0.135 4.344 4.480 -0.001 0.000 0.264 120 M C 2.154 178.362 176.300 -0.153 0.000 1.063 120 M CA 1.380 56.616 55.300 -0.106 0.000 1.119 120 M CB -0.099 32.455 32.600 -0.077 0.000 1.377 120 M HN 0.170 nan 8.290 nan 0.000 0.415 121 L N -0.335 120.828 121.223 -0.100 0.000 2.056 121 L HA -0.224 4.115 4.340 -0.001 0.000 0.207 121 L C 2.660 179.479 176.870 -0.085 0.000 1.078 121 L CA 1.382 56.198 54.840 -0.040 0.000 0.749 121 L CB -0.670 41.373 42.059 -0.027 0.000 0.901 121 L HN 0.391 nan 8.230 nan 0.000 0.433 122 Q N -0.077 119.686 119.800 -0.062 0.000 2.135 122 Q HA -0.262 4.077 4.340 -0.001 0.000 0.204 122 Q C 1.924 177.850 176.000 -0.123 0.000 0.981 122 Q CA 1.567 57.340 55.803 -0.051 0.000 0.856 122 Q CB 0.072 28.793 28.738 -0.028 0.000 0.902 122 Q HN 0.574 nan 8.270 nan 0.000 0.425 123 Q N -0.319 119.371 119.800 -0.183 0.000 2.403 123 Q HA 0.012 4.351 4.340 -0.001 0.000 0.203 123 Q C -0.396 175.372 176.000 -0.387 0.000 0.932 123 Q CA 0.160 55.833 55.803 -0.218 0.000 0.945 123 Q CB 0.429 29.061 28.738 -0.177 0.000 1.045 123 Q HN 0.193 nan 8.270 nan 0.000 0.511 124 K N 0.171 120.169 120.400 -0.670 0.000 3.230 124 K HA -0.196 4.123 4.320 -0.001 0.000 0.285 124 K C -0.696 175.103 176.600 -1.336 0.000 1.196 124 K CA 0.583 56.028 56.287 -1.404 0.000 0.838 124 K CB -1.451 30.535 32.500 -0.857 0.000 1.262 124 K HN 0.263 nan 8.250 nan 0.000 0.492 125 R N 0.453 120.474 120.500 -0.799 0.000 3.171 125 R HA 0.113 4.453 4.340 -0.001 0.000 0.241 125 R C 0.709 176.865 176.300 -0.241 0.000 1.421 125 R CA -0.384 55.450 56.100 -0.443 0.000 1.444 125 R CB -0.208 29.949 30.300 -0.238 0.000 1.247 125 R HN 0.269 nan 8.270 nan 0.000 0.636 126 W N 0.929 122.226 121.300 -0.004 0.000 2.317 126 W HA -0.203 4.457 4.660 0.000 0.000 0.318 126 W C 1.139 177.666 176.519 0.013 0.000 1.227 126 W CA 0.658 58.009 57.345 0.010 0.000 1.269 126 W CB -0.130 29.346 29.460 0.027 0.000 1.155 126 W HN 0.392 nan 8.180 nan 0.000 0.484 127 D N 0.200 120.724 120.400 0.207 0.000 2.117 127 D HA -0.153 4.486 4.640 -0.001 0.000 0.198 127 D C 1.794 178.140 176.300 0.076 0.000 0.982 127 D CA 1.688 55.763 54.000 0.125 0.000 0.828 127 D CB -0.386 40.465 40.800 0.085 0.000 0.967 127 D HN 0.162 nan 8.370 nan 0.000 0.464 128 E N 0.579 120.802 120.200 0.039 0.000 2.058 128 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 128 E C 2.045 178.658 176.600 0.022 0.000 0.997 128 E CA 1.310 57.717 56.400 0.011 0.000 0.801 128 E CB -0.269 29.417 29.700 -0.023 0.000 0.746 128 E HN 0.253 nan 8.360 nan 0.000 0.450 129 A N 1.028 123.869 122.820 0.035 0.000 1.933 129 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 129 A C 2.352 179.979 177.584 0.071 0.000 1.175 129 A CA 1.755 53.814 52.037 0.037 0.000 0.628 129 A CB -0.776 18.239 19.000 0.025 0.000 0.814 129 A HN 0.291 nan 8.150 nan 0.000 0.444 130 A N -0.706 122.178 122.820 0.106 0.000 1.898 130 A HA 0.031 4.351 4.320 -0.001 0.000 0.216 130 A C 2.222 179.841 177.584 0.059 0.000 1.181 130 A CA 1.665 53.776 52.037 0.122 0.000 0.620 130 A CB -0.837 18.243 19.000 0.134 0.000 0.819 130 A HN 0.354 nan 8.150 nan 0.000 0.442 131 V N 1.124 121.055 119.914 0.029 0.000 2.358 131 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 131 V C 2.504 178.588 176.094 -0.017 0.000 1.047 131 V CA 2.125 64.416 62.300 -0.015 0.000 1.035 131 V CB -0.836 30.981 31.823 -0.009 0.000 0.658 131 V HN 0.752 nan 8.190 nan 0.000 0.452 132 N N 0.119 118.829 118.700 0.017 0.000 2.188 132 N HA -0.107 4.633 4.740 -0.001 0.000 0.184 132 N C 1.892 177.454 175.510 0.087 0.000 1.018 132 N CA 1.252 54.318 53.050 0.027 0.000 0.858 132 N CB -0.039 38.462 38.487 0.023 0.000 0.989 132 N HN 0.424 nan 8.380 nan 0.000 0.426 133 L N 0.834 122.155 121.223 0.164 0.000 2.131 133 L HA -0.090 4.250 4.340 -0.001 0.000 0.210 133 L C 2.429 179.513 176.870 0.356 0.000 1.092 133 L CA 1.025 56.090 54.840 0.375 0.000 0.759 133 L CB -0.326 41.990 42.059 0.427 0.000 0.903 133 L HN 0.174 nan 8.230 nan 0.000 0.435 134 A N -0.534 122.303 122.820 0.030 0.000 2.168 134 A HA -0.094 4.225 4.320 -0.001 0.000 0.215 134 A C 1.287 178.742 177.584 -0.215 0.000 1.152 134 A CA 0.710 52.498 52.037 -0.416 0.000 0.716 134 A CB -0.236 18.254 19.000 -0.849 0.000 0.794 134 A HN 0.258 nan 8.150 nan 0.000 0.465 135 K N 1.716 122.097 120.400 -0.030 0.000 2.518 135 K HA 0.262 4.581 4.320 -0.001 0.000 0.244 135 K C -0.691 175.939 176.600 0.050 0.000 1.232 135 K CA 0.160 56.449 56.287 0.003 0.000 1.189 135 K CB -0.023 32.464 32.500 -0.022 0.000 1.737 135 K HN 0.493 nan 8.250 nan 0.000 0.333 136 S N -1.232 114.562 115.700 0.156 0.000 2.565 136 S HA 0.272 4.741 4.470 -0.001 0.000 0.269 136 S C 0.534 175.289 174.600 0.259 0.000 1.153 136 S CA -1.179 57.131 58.200 0.184 0.000 0.835 136 S CB 1.939 65.356 63.200 0.360 0.000 1.122 136 S HN 0.483 nan 8.310 nan 0.000 0.462 137 R N -0.074 120.555 120.500 0.215 0.000 2.105 137 R HA -0.137 4.202 4.340 -0.001 0.000 0.239 137 R C 1.824 178.302 176.300 0.296 0.000 1.135 137 R CA 2.064 58.289 56.100 0.208 0.000 0.967 137 R CB -0.509 29.890 30.300 0.164 0.000 0.861 137 R HN 0.780 nan 8.270 nan 0.000 0.442 138 W N 0.750 122.181 121.300 0.217 0.000 2.301 138 W HA -0.334 4.326 4.660 0.000 0.000 0.325 138 W C 1.939 178.588 176.519 0.217 0.000 1.250 138 W CA 2.137 59.627 57.345 0.243 0.000 1.261 138 W CB -1.071 28.614 29.460 0.376 0.000 1.157 138 W HN 0.214 nan 8.180 nan 0.000 0.473 139 Y N 1.515 121.840 120.300 0.041 0.000 2.145 139 Y HA -0.268 4.281 4.550 -0.001 0.000 0.286 139 Y C 2.267 178.087 175.900 -0.134 0.000 1.145 139 Y CA 2.782 60.732 58.100 -0.250 0.000 1.148 139 Y CB -1.069 37.358 38.460 -0.056 0.000 0.981 139 Y HN 0.053 nan 8.280 nan 0.000 0.507 140 N N -0.553 118.203 118.700 0.093 0.000 2.120 140 N HA -0.200 4.540 4.740 -0.001 0.000 0.188 140 N C 1.732 177.197 175.510 -0.075 0.000 1.024 140 N CA 1.581 54.637 53.050 0.011 0.000 0.852 140 N CB -0.125 38.418 38.487 0.095 0.000 1.003 140 N HN 0.366 nan 8.380 nan 0.000 0.424 141 Q N -0.466 119.314 119.800 -0.032 0.000 2.083 141 Q HA 0.007 4.346 4.340 -0.001 0.000 0.198 141 Q C 0.650 176.590 176.000 -0.100 0.000 0.969 141 Q CA 1.271 57.053 55.803 -0.036 0.000 0.838 141 Q CB -0.283 28.477 28.738 0.036 0.000 0.900 141 Q HN 0.477 nan 8.270 nan 0.000 0.436 142 T N -1.940 112.505 114.554 -0.180 0.000 3.514 142 T HA 0.277 4.627 4.350 -0.001 0.000 0.259 142 T C -2.248 172.215 174.700 -0.394 0.000 1.466 142 T CA -1.529 60.443 62.100 -0.215 0.000 1.562 142 T CB 1.118 69.918 68.868 -0.114 0.000 0.924 142 T HN -0.086 nan 8.240 nan 0.000 0.678 143 P HA -0.155 nan 4.420 nan 0.000 0.216 143 P C 1.369 178.392 177.300 -0.462 0.000 1.150 143 P CA 1.321 63.995 63.100 -0.710 0.000 0.843 143 P CB 0.358 31.671 31.700 -0.645 0.000 0.787 144 E N -0.224 119.807 120.200 -0.282 0.000 2.047 144 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 144 E C 2.269 178.770 176.600 -0.166 0.000 0.987 144 E CA 0.884 57.170 56.400 -0.190 0.000 0.799 144 E CB -0.666 28.955 29.700 -0.132 0.000 0.752 144 E HN 0.317 nan 8.360 nan 0.000 0.449 145 R N 0.784 121.197 120.500 -0.146 0.000 2.066 145 R HA -0.038 4.302 4.340 -0.001 0.000 0.232 145 R C 2.252 178.488 176.300 -0.105 0.000 1.131 145 R CA 1.323 57.383 56.100 -0.067 0.000 0.955 145 R CB -0.221 30.092 30.300 0.021 0.000 0.851 145 R HN 0.118 nan 8.270 nan 0.000 0.432 146 A N 1.557 124.158 122.820 -0.366 0.000 1.917 146 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 146 A C 2.052 179.518 177.584 -0.196 0.000 1.182 146 A CA 1.817 53.453 52.037 -0.668 0.000 0.633 146 A CB -0.448 17.731 19.000 -1.367 0.000 0.819 146 A HN 0.384 nan 8.150 nan 0.000 0.448 147 K N -0.854 119.473 120.400 -0.122 0.000 2.097 147 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 147 K C 2.349 178.955 176.600 0.011 0.000 1.049 147 K CA 1.434 57.736 56.287 0.026 0.000 0.933 147 K CB -0.187 32.307 32.500 -0.010 0.000 0.717 147 K HN 0.423 nan 8.250 nan 0.000 0.442 148 R N 0.340 120.805 120.500 -0.058 0.000 2.081 148 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 148 R C 2.303 178.651 176.300 0.080 0.000 1.131 148 R CA 1.216 57.245 56.100 -0.117 0.000 0.960 148 R CB -0.373 29.692 30.300 -0.392 0.000 0.856 148 R HN 0.018 nan 8.270 nan 0.000 0.436 149 V N 1.324 121.353 119.914 0.191 0.000 2.358 149 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 149 V C 2.254 178.494 176.094 0.243 0.000 1.047 149 V CA 1.625 64.076 62.300 0.252 0.000 1.035 149 V CB -0.368 31.716 31.823 0.435 0.000 0.658 149 V HN 0.266 nan 8.190 nan 0.000 0.452 150 I N -0.069 120.704 120.570 0.339 0.000 2.226 150 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 150 I C 2.557 178.820 176.117 0.244 0.000 1.100 150 I CA 1.765 63.298 61.300 0.388 0.000 1.374 150 I CB -0.535 37.654 38.000 0.315 0.000 1.057 150 I HN 0.292 nan 8.210 nan 0.000 0.413 151 T N -0.051 114.585 114.554 0.136 0.000 2.788 151 T HA -0.167 4.182 4.350 -0.001 0.000 0.268 151 T C 1.872 176.583 174.700 0.018 0.000 1.044 151 T CA 1.967 64.108 62.100 0.069 0.000 1.139 151 T CB -0.268 68.619 68.868 0.032 0.000 0.867 151 T HN 0.378 nan 8.240 nan 0.000 0.454 152 T N 1.225 115.774 114.554 -0.008 0.000 2.821 152 T HA 0.023 4.372 4.350 -0.001 0.000 0.267 152 T C 1.569 176.129 174.700 -0.233 0.000 1.046 152 T CA 0.969 62.973 62.100 -0.161 0.000 1.139 152 T CB -0.443 68.310 68.868 -0.191 0.000 0.871 152 T HN 0.401 nan 8.240 nan 0.000 0.454 153 F N 0.810 120.697 119.950 -0.105 0.000 2.206 153 F HA 0.064 4.591 4.527 -0.000 0.000 0.298 153 F C 2.820 178.483 175.800 -0.228 0.000 1.090 153 F CA 0.591 58.498 58.000 -0.154 0.000 1.323 153 F CB -0.029 38.987 39.000 0.027 0.000 1.028 153 F HN -0.069 nan 8.300 nan 0.000 0.492 154 R N 0.088 120.655 120.500 0.111 0.000 2.081 154 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 154 R C 2.178 178.412 176.300 -0.109 0.000 1.131 154 R CA 2.054 58.192 56.100 0.064 0.000 0.960 154 R CB -0.412 29.951 30.300 0.106 0.000 0.856 154 R HN 0.352 nan 8.270 nan 0.000 0.436 155 T N -4.731 109.730 114.554 -0.153 0.000 3.040 155 T HA 0.176 4.525 4.350 -0.001 0.000 0.252 155 T C 1.289 175.813 174.700 -0.293 0.000 1.064 155 T CA 0.610 62.602 62.100 -0.180 0.000 1.110 155 T CB 0.685 69.491 68.868 -0.103 0.000 0.921 155 T HN 0.371 nan 8.240 nan 0.000 0.480 156 G N 1.745 110.312 108.800 -0.388 0.000 2.153 156 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.252 156 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.252 156 G C 0.236 174.900 174.900 -0.393 0.000 0.994 156 G CA 0.825 45.659 45.100 -0.443 0.000 0.698 156 G HN 1.281 nan 8.290 nan 0.000 0.521 157 T N -4.539 109.808 114.554 -0.345 0.000 2.888 157 T HA 0.584 4.934 4.350 -0.001 0.000 0.288 157 T C 0.291 174.806 174.700 -0.308 0.000 1.063 157 T CA -0.504 61.416 62.100 -0.300 0.000 1.010 157 T CB 1.292 70.099 68.868 -0.102 0.000 1.214 157 T HN 0.335 nan 8.240 nan 0.000 0.533 158 W N 0.539 121.841 121.300 0.004 0.000 3.391 158 W HA 0.261 4.921 4.660 -0.001 0.000 0.372 158 W C 0.869 177.448 176.519 0.101 0.000 1.171 158 W CA -0.584 56.800 57.345 0.066 0.000 1.862 158 W CB -0.078 29.404 29.460 0.037 0.000 1.048 158 W HN 0.730 nan 8.180 nan 0.000 0.726 159 D N 1.037 121.559 120.400 0.204 0.000 2.149 159 D HA -0.249 4.390 4.640 -0.001 0.000 0.194 159 D C 2.236 178.601 176.300 0.109 0.000 1.001 159 D CA 1.954 56.035 54.000 0.134 0.000 0.849 159 D CB -0.651 40.185 40.800 0.060 0.000 0.939 159 D HN 0.212 nan 8.370 nan 0.000 0.449 160 A N -0.528 122.341 122.820 0.081 0.000 2.070 160 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 160 A C 1.487 178.928 177.584 -0.240 0.000 1.159 160 A CA 0.988 52.969 52.037 -0.093 0.000 0.656 160 A CB -0.623 18.279 19.000 -0.163 0.000 0.800 160 A HN 0.313 nan 8.150 nan 0.000 0.453 161 Y N -1.093 119.272 120.300 0.109 0.000 2.449 161 Y HA 0.183 4.732 4.550 -0.001 0.000 0.254 161 Y C 1.967 177.896 175.900 0.049 0.000 1.140 161 Y CA 0.402 58.553 58.100 0.085 0.000 1.272 161 Y CB 0.319 38.853 38.460 0.123 0.000 1.114 161 Y HN 0.174 nan 8.280 nan 0.000 0.525 162 K N 0.018 120.518 120.400 0.168 0.000 2.366 162 K HA -0.070 4.249 4.320 -0.001 0.000 0.198 162 K C 1.272 177.904 176.600 0.052 0.000 1.044 162 K CA 0.662 57.011 56.287 0.103 0.000 0.973 162 K CB 0.034 32.597 32.500 0.105 0.000 0.767 162 K HN 0.220 nan 8.250 nan 0.000 0.475 163 N N 0.436 119.156 118.700 0.034 0.000 2.039 163 N HA -0.103 4.636 4.740 -0.001 0.000 0.193 163 N C 0.388 175.901 175.510 0.005 0.000 1.044 163 N CA 0.950 54.004 53.050 0.005 0.000 0.847 163 N CB -0.143 38.328 38.487 -0.027 0.000 1.030 163 N HN -0.057 nan 8.380 nan 0.000 0.422 164 L N 0.000 121.228 121.223 0.009 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.848 54.840 0.013 0.000 0.813 164 L CB 0.000 42.068 42.059 0.014 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502