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 259l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD HEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QHPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.720 176.300 -0.966 0.000 1.140 1 M CA 0.000 54.742 55.300 -0.931 0.000 0.988 1 M CB 0.000 31.727 32.600 -1.455 0.000 1.302 2 N N 0.605 118.822 118.700 -0.805 0.000 3.020 2 N HA 0.409 5.149 4.740 -0.001 0.000 0.248 2 N C -0.217 175.124 175.510 -0.281 0.000 1.480 2 N CA -0.592 52.220 53.050 -0.397 0.000 0.874 2 N CB 0.452 38.882 38.487 -0.095 0.000 1.433 2 N HN 0.706 nan 8.380 nan 0.000 0.530 3 I N -0.211 120.309 120.570 -0.084 0.000 2.248 3 I HA -0.042 4.127 4.170 -0.001 0.000 0.248 3 I C 1.087 177.059 176.117 -0.241 0.000 1.107 3 I CA 1.438 62.639 61.300 -0.164 0.000 1.373 3 I CB -0.602 37.264 38.000 -0.222 0.000 1.055 3 I HN 0.613 nan 8.210 nan 0.000 0.418 4 F N 1.082 120.977 119.950 -0.092 0.000 2.075 4 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 4 F C 2.514 178.365 175.800 0.086 0.000 1.113 4 F CA 2.029 60.035 58.000 0.010 0.000 1.218 4 F CB -0.792 38.188 39.000 -0.032 0.000 0.984 4 F HN 0.109 nan 8.300 nan 0.000 0.472 5 E N -0.266 120.001 120.200 0.111 0.000 2.153 5 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 5 E C 2.146 178.695 176.600 -0.084 0.000 0.988 5 E CA 1.289 57.684 56.400 -0.008 0.000 0.811 5 E CB -0.272 29.354 29.700 -0.124 0.000 0.746 5 E HN 0.444 nan 8.360 nan 0.000 0.466 6 M N 0.489 119.977 119.600 -0.187 0.000 2.077 6 M HA -0.134 4.346 4.480 -0.001 0.000 0.261 6 M C 1.979 178.207 176.300 -0.120 0.000 1.070 6 M CA 1.500 56.633 55.300 -0.279 0.000 1.125 6 M CB 0.073 32.453 32.600 -0.367 0.000 1.339 6 M HN 0.135 nan 8.290 nan 0.000 0.409 7 L N -0.032 121.137 121.223 -0.091 0.000 2.291 7 L HA -0.146 4.193 4.340 -0.001 0.000 0.214 7 L C 2.592 179.396 176.870 -0.110 0.000 1.120 7 L CA 0.806 55.578 54.840 -0.113 0.000 0.799 7 L CB -0.489 41.445 42.059 -0.208 0.000 0.925 7 L HN 0.385 nan 8.230 nan 0.000 0.446 8 R N 0.777 121.242 120.500 -0.059 0.000 2.092 8 R HA -0.129 4.210 4.340 -0.001 0.000 0.231 8 R C 2.074 178.335 176.300 -0.065 0.000 1.119 8 R CA 1.424 57.436 56.100 -0.146 0.000 0.970 8 R CB -0.313 29.946 30.300 -0.068 0.000 0.864 8 R HN 0.223 nan 8.270 nan 0.000 0.440 9 I N 0.852 121.426 120.570 0.006 0.000 2.179 9 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 9 I C 1.440 177.600 176.117 0.071 0.000 1.088 9 I CA 1.587 62.924 61.300 0.062 0.000 1.357 9 I CB -0.266 37.834 38.000 0.166 0.000 1.051 9 I HN 0.240 nan 8.210 nan 0.000 0.409 10 D N 0.392 120.851 120.400 0.099 0.000 2.144 10 D HA -0.145 4.495 4.640 -0.001 0.000 0.200 10 D C 1.971 178.305 176.300 0.057 0.000 0.978 10 D CA 1.128 55.184 54.000 0.094 0.000 0.833 10 D CB -0.106 40.772 40.800 0.130 0.000 0.961 10 D HN 0.379 nan 8.370 nan 0.000 0.470 11 E N 0.010 120.223 120.200 0.021 0.000 2.431 11 E HA 0.219 4.569 4.350 -0.001 0.000 0.200 11 E C 1.303 177.919 176.600 0.027 0.000 0.995 11 E CA 0.294 56.725 56.400 0.052 0.000 0.915 11 E CB 0.789 30.523 29.700 0.057 0.000 0.930 11 E HN 0.170 nan 8.360 nan 0.000 0.496 12 G N 1.916 110.699 108.800 -0.028 0.000 2.801 12 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.244 12 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.244 12 G C -0.680 174.183 174.900 -0.062 0.000 1.385 12 G CA 0.030 45.101 45.100 -0.048 0.000 0.894 12 G HN 0.207 nan 8.290 nan 0.000 0.562 13 L N 0.258 121.443 121.223 -0.063 0.000 2.381 13 L HA 0.867 5.206 4.340 -0.001 0.000 0.274 13 L C -0.074 176.770 176.870 -0.045 0.000 0.988 13 L CA -0.801 54.012 54.840 -0.044 0.000 0.824 13 L CB 1.623 43.654 42.059 -0.047 0.000 1.263 13 L HN 0.734 nan 8.230 nan 0.000 0.410 14 R N 6.073 126.576 120.500 0.004 0.000 2.532 14 R HA 0.419 4.759 4.340 -0.001 0.000 0.297 14 R C -0.222 176.130 176.300 0.087 0.000 0.984 14 R CA -0.552 55.548 56.100 0.000 0.000 0.884 14 R CB 1.703 31.943 30.300 -0.100 0.000 1.182 14 R HN 0.783 nan 8.270 nan 0.000 0.442 15 L N 0.931 122.189 121.223 0.058 0.000 2.607 15 L HA 0.197 4.537 4.340 -0.001 0.000 0.228 15 L C 0.552 177.472 176.870 0.084 0.000 1.123 15 L CA 0.340 55.220 54.840 0.067 0.000 0.890 15 L CB -0.043 42.039 42.059 0.038 0.000 1.103 15 L HN 0.333 nan 8.230 nan 0.000 0.468 16 K N 0.705 121.172 120.400 0.110 0.000 2.318 16 K HA 0.448 4.767 4.320 -0.001 0.000 0.249 16 K C -0.302 176.421 176.600 0.206 0.000 0.942 16 K CA -0.587 55.772 56.287 0.119 0.000 0.808 16 K CB 1.485 34.037 32.500 0.087 0.000 1.189 16 K HN -0.131 nan 8.250 nan 0.000 0.428 17 I N 4.802 125.471 120.570 0.164 0.000 2.845 17 I HA -0.016 4.154 4.170 -0.001 0.000 0.296 17 I C -0.279 176.026 176.117 0.313 0.000 1.216 17 I CA 0.509 61.924 61.300 0.191 0.000 1.438 17 I CB -0.159 37.887 38.000 0.077 0.000 1.342 17 I HN 0.677 nan 8.210 nan 0.000 0.577 18 Y N 5.088 125.507 120.300 0.198 0.000 2.588 18 Y HA 0.548 5.098 4.550 -0.001 0.000 0.343 18 Y C -1.044 174.985 175.900 0.216 0.000 1.065 18 Y CA -1.501 56.711 58.100 0.188 0.000 1.038 18 Y CB 0.987 39.516 38.460 0.115 0.000 1.297 18 Y HN 0.287 nan 8.280 nan 0.000 0.467 19 K N 3.001 123.499 120.400 0.163 0.000 2.201 19 K HA 0.156 4.475 4.320 -0.001 0.000 0.278 19 K C -0.765 175.852 176.600 0.029 0.000 1.027 19 K CA -0.462 55.775 56.287 -0.083 0.000 0.909 19 K CB 0.868 33.307 32.500 -0.102 0.000 1.062 19 K HN 0.971 nan 8.250 nan 0.000 0.465 20 D N 0.485 120.824 120.400 -0.102 0.000 2.478 20 D HA -0.062 4.577 4.640 -0.001 0.000 0.269 20 D C 1.151 177.450 176.300 -0.002 0.000 1.232 20 D CA 0.071 54.108 54.000 0.061 0.000 1.059 20 D CB 0.192 41.047 40.800 0.091 0.000 1.104 20 D HN 0.689 nan 8.370 nan 0.000 0.566 21 H N -2.112 116.968 119.070 0.017 0.000 2.518 21 H HA 0.012 4.567 4.556 -0.001 0.000 0.292 21 H C 0.549 175.792 175.328 -0.141 0.000 1.068 21 H CA 1.460 57.484 56.048 -0.040 0.000 1.275 21 H CB 0.033 29.788 29.762 -0.011 0.000 1.375 21 H HN 0.374 nan 8.280 nan 0.000 0.563 22 E N 0.095 119.849 120.200 -0.745 0.000 2.498 22 E HA 0.152 4.501 4.350 -0.001 0.000 0.203 22 E C 1.049 177.153 176.600 -0.826 0.000 1.013 22 E CA 0.327 56.221 56.400 -0.842 0.000 0.927 22 E CB 0.977 30.027 29.700 -1.083 0.000 1.012 22 E HN 0.742 nan 8.360 nan 0.000 0.482 23 G N 1.584 110.066 108.800 -0.531 0.000 2.137 23 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.237 23 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.237 23 G C -0.350 174.315 174.900 -0.391 0.000 1.002 23 G CA 0.010 44.861 45.100 -0.414 0.000 0.702 23 G HN 0.124 nan 8.290 nan 0.000 0.515 24 Y N -0.632 119.484 120.300 -0.306 0.000 2.387 24 Y HA 0.670 5.219 4.550 -0.001 0.000 0.330 24 Y C 0.556 176.229 175.900 -0.378 0.000 1.133 24 Y CA -2.392 55.517 58.100 -0.320 0.000 1.152 24 Y CB 0.643 38.997 38.460 -0.178 0.000 1.215 24 Y HN 0.148 nan 8.280 nan 0.000 0.466 25 Y N 1.011 121.343 120.300 0.054 0.000 2.377 25 Y HA 0.429 4.979 4.550 -0.001 0.000 0.330 25 Y C 0.603 176.416 175.900 -0.145 0.000 1.108 25 Y CA 0.020 58.078 58.100 -0.070 0.000 1.308 25 Y CB 0.751 39.196 38.460 -0.025 0.000 1.216 25 Y HN 0.501 nan 8.280 nan 0.000 0.518 26 T N 4.068 118.526 114.554 -0.161 0.000 2.816 26 T HA 0.707 5.057 4.350 -0.001 0.000 0.299 26 T C -1.341 173.233 174.700 -0.210 0.000 1.230 26 T CA -0.679 61.274 62.100 -0.245 0.000 1.007 26 T CB 2.115 70.629 68.868 -0.588 0.000 1.289 26 T HN 0.547 nan 8.240 nan 0.000 0.508 27 I N -0.897 119.718 120.570 0.075 0.000 3.229 27 I HA 0.577 4.746 4.170 -0.001 0.000 0.313 27 I C 0.509 176.808 176.117 0.303 0.000 1.317 27 I CA 0.425 61.878 61.300 0.255 0.000 0.940 27 I CB 1.487 39.595 38.000 0.179 0.000 1.315 27 I HN 0.963 nan 8.210 nan 0.000 0.484 28 G N 2.815 111.770 108.800 0.258 0.000 2.574 28 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.286 28 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.286 28 G C -0.196 174.805 174.900 0.168 0.000 1.212 28 G CA 0.391 45.598 45.100 0.179 0.000 0.979 28 G HN 0.768 nan 8.290 nan 0.000 0.557 29 I N 2.648 123.283 120.570 0.109 0.000 2.318 29 I HA 0.477 4.647 4.170 -0.001 0.000 0.285 29 I C 1.373 177.602 176.117 0.187 0.000 1.127 29 I CA 0.986 62.282 61.300 -0.008 0.000 1.243 29 I CB 0.288 38.025 38.000 -0.437 0.000 1.498 29 I HN 1.794 nan 8.210 nan 0.000 0.535 30 G N 2.893 111.859 108.800 0.276 0.000 2.198 30 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.260 30 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.260 30 G C 0.151 175.213 174.900 0.271 0.000 1.025 30 G CA -0.038 45.263 45.100 0.334 0.000 0.769 30 G HN 0.709 nan 8.290 nan 0.000 0.507 31 H N -0.390 118.781 119.070 0.170 0.000 2.782 31 H HA 0.537 5.093 4.556 -0.001 0.000 0.285 31 H C 0.632 175.981 175.328 0.034 0.000 1.093 31 H CA -0.686 55.413 56.048 0.086 0.000 1.410 31 H CB 0.606 30.430 29.762 0.104 0.000 1.439 31 H HN 0.459 nan 8.280 nan 0.000 0.469 32 L N 5.593 126.608 121.223 -0.347 0.000 2.410 32 L HA 0.138 4.477 4.340 -0.001 0.000 0.273 32 L C -0.286 176.482 176.870 -0.170 0.000 1.152 32 L CA 0.307 55.033 54.840 -0.190 0.000 0.855 32 L CB 0.412 42.372 42.059 -0.164 0.000 1.129 32 L HN 0.862 nan 8.230 nan 0.000 0.463 33 L N 2.876 124.096 121.223 -0.005 0.000 2.189 33 L HA 0.244 4.584 4.340 -0.001 0.000 0.199 33 L C 0.879 177.755 176.870 0.009 0.000 1.074 33 L CA 0.806 55.680 54.840 0.056 0.000 0.783 33 L CB 0.016 42.140 42.059 0.107 0.000 0.955 33 L HN 0.829 nan 8.230 nan 0.000 0.460 34 T N -1.926 112.640 114.554 0.020 0.000 2.802 34 T HA 0.234 4.583 4.350 -0.001 0.000 0.311 34 T C -0.576 174.068 174.700 -0.094 0.000 1.405 34 T CA -0.645 61.440 62.100 -0.024 0.000 1.016 34 T CB 1.574 70.466 68.868 0.040 0.000 1.352 34 T HN -0.016 nan 8.240 nan 0.000 0.498 35 K N 1.037 121.296 120.400 -0.236 0.000 2.372 35 K HA 0.236 4.555 4.320 -0.001 0.000 0.200 35 K C 0.705 177.219 176.600 -0.143 0.000 1.022 35 K CA -0.183 55.801 56.287 -0.505 0.000 1.125 35 K CB 0.634 32.643 32.500 -0.819 0.000 0.855 35 K HN 0.434 nan 8.250 nan 0.000 0.524 36 S N 1.396 117.095 115.700 -0.001 0.000 2.601 36 S HA 0.206 4.676 4.470 -0.001 0.000 0.271 36 S C -1.808 172.905 174.600 0.189 0.000 1.305 36 S CA -1.358 56.888 58.200 0.077 0.000 1.022 36 S CB 0.992 64.225 63.200 0.056 0.000 0.940 36 S HN -0.143 nan 8.310 nan 0.000 0.525 37 P HA 0.068 nan 4.420 nan 0.000 0.225 37 P C 0.251 177.717 177.300 0.277 0.000 1.156 37 P CA 0.436 63.650 63.100 0.190 0.000 0.787 37 P CB -0.082 31.681 31.700 0.105 0.000 0.802 38 S N 0.331 116.140 115.700 0.181 0.000 2.465 38 S HA 0.070 4.539 4.470 -0.001 0.000 0.280 38 S C 1.170 175.780 174.600 0.017 0.000 1.232 38 S CA -0.542 57.717 58.200 0.098 0.000 1.066 38 S CB -0.324 62.898 63.200 0.038 0.000 0.929 38 S HN -0.091 nan 8.310 nan 0.000 0.494 39 L N 6.201 127.388 121.223 -0.060 0.000 2.275 39 L HA 0.031 4.370 4.340 -0.001 0.000 0.215 39 L C 1.691 178.408 176.870 -0.255 0.000 1.119 39 L CA 1.667 56.284 54.840 -0.370 0.000 0.790 39 L CB -0.422 41.486 42.059 -0.251 0.000 0.919 39 L HN 0.593 nan 8.230 nan 0.000 0.443 40 N N 0.312 118.941 118.700 -0.118 0.000 2.171 40 N HA -0.051 4.689 4.740 -0.001 0.000 0.184 40 N C 1.897 177.358 175.510 -0.082 0.000 1.021 40 N CA 1.357 54.356 53.050 -0.086 0.000 0.854 40 N CB -0.358 38.104 38.487 -0.043 0.000 0.994 40 N HN 0.506 nan 8.380 nan 0.000 0.426 41 A N 1.325 124.106 122.820 -0.065 0.000 1.892 41 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 41 A C 2.380 179.925 177.584 -0.065 0.000 1.188 41 A CA 2.186 54.198 52.037 -0.042 0.000 0.631 41 A CB -0.902 18.095 19.000 -0.006 0.000 0.822 41 A HN 0.323 nan 8.150 nan 0.000 0.447 42 A N -0.631 122.106 122.820 -0.139 0.000 1.902 42 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 42 A C 2.105 179.617 177.584 -0.118 0.000 1.181 42 A CA 2.004 53.950 52.037 -0.151 0.000 0.623 42 A CB -0.435 18.310 19.000 -0.426 0.000 0.818 42 A HN 0.528 nan 8.150 nan 0.000 0.443 43 K N -0.327 119.986 120.400 -0.144 0.000 2.063 43 K HA -0.143 4.177 4.320 -0.001 0.000 0.208 43 K C 2.500 179.071 176.600 -0.048 0.000 1.048 43 K CA 1.564 57.798 56.287 -0.088 0.000 0.928 43 K CB -0.215 32.233 32.500 -0.086 0.000 0.713 43 K HN 0.497 nan 8.250 nan 0.000 0.442 44 S N 0.608 116.281 115.700 -0.045 0.000 2.368 44 S HA -0.161 4.308 4.470 -0.001 0.000 0.225 44 S C 1.780 176.371 174.600 -0.014 0.000 1.030 44 S CA 1.179 59.363 58.200 -0.026 0.000 0.999 44 S CB -0.174 63.012 63.200 -0.024 0.000 0.844 44 S HN 0.200 nan 8.310 nan 0.000 0.459 45 E N 0.960 121.153 120.200 -0.011 0.000 2.077 45 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 45 E C 2.097 178.708 176.600 0.017 0.000 0.989 45 E CA 1.005 57.412 56.400 0.011 0.000 0.800 45 E CB -0.752 28.963 29.700 0.025 0.000 0.746 45 E HN 0.498 nan 8.360 nan 0.000 0.452 46 L N 1.995 123.224 121.223 0.009 0.000 2.012 46 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 46 L C 1.559 178.425 176.870 -0.008 0.000 1.073 46 L CA 1.998 56.841 54.840 0.005 0.000 0.748 46 L CB -0.604 41.456 42.059 0.000 0.000 0.891 46 L HN -0.066 nan 8.230 nan 0.000 0.431 47 D N -0.444 119.950 120.400 -0.010 0.000 2.117 47 D HA -0.225 4.414 4.640 -0.001 0.000 0.197 47 D C 2.141 178.436 176.300 -0.008 0.000 0.987 47 D CA 1.455 55.449 54.000 -0.010 0.000 0.829 47 D CB -0.137 40.656 40.800 -0.011 0.000 0.961 47 D HN 0.410 nan 8.370 nan 0.000 0.460 48 K N 0.712 121.109 120.400 -0.005 0.000 2.074 48 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 48 K C 1.948 178.546 176.600 -0.003 0.000 1.048 48 K CA 1.595 57.881 56.287 -0.002 0.000 0.926 48 K CB -0.071 32.430 32.500 0.003 0.000 0.713 48 K HN 0.052 nan 8.250 nan 0.000 0.444 49 A N 0.850 123.667 122.820 -0.005 0.000 1.897 49 A HA -0.076 4.243 4.320 -0.001 0.000 0.215 49 A C 2.008 179.572 177.584 -0.033 0.000 1.181 49 A CA 1.188 53.213 52.037 -0.020 0.000 0.620 49 A CB -0.307 18.667 19.000 -0.044 0.000 0.821 49 A HN 0.303 nan 8.150 nan 0.000 0.443 50 I N -1.379 119.173 120.570 -0.031 0.000 2.584 50 I HA 0.088 4.258 4.170 -0.001 0.000 0.255 50 I C 1.844 177.952 176.117 -0.014 0.000 1.145 50 I CA 1.462 62.747 61.300 -0.025 0.000 1.462 50 I CB -1.441 36.546 38.000 -0.022 0.000 1.102 50 I HN 0.556 nan 8.210 nan 0.000 0.433 51 G N 2.377 111.171 108.800 -0.011 0.000 2.130 51 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.216 51 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.216 51 G C 0.357 175.253 174.900 -0.006 0.000 0.999 51 G CA 0.300 45.396 45.100 -0.007 0.000 0.686 51 G HN 0.591 nan 8.290 nan 0.000 0.515 52 R N -1.870 118.626 120.500 -0.007 0.000 2.733 52 R HA 0.521 4.860 4.340 -0.001 0.000 0.272 52 R C -1.010 175.286 176.300 -0.006 0.000 1.029 52 R CA -0.961 55.136 56.100 -0.005 0.000 0.888 52 R CB 0.246 30.543 30.300 -0.004 0.000 1.251 52 R HN 0.007 nan 8.270 nan 0.000 0.464 53 N N 0.786 119.483 118.700 -0.005 0.000 2.406 53 N HA 0.014 4.754 4.740 -0.001 0.000 0.269 53 N C 0.685 176.192 175.510 -0.005 0.000 1.210 53 N CA 0.368 53.414 53.050 -0.006 0.000 0.966 53 N CB 1.090 39.574 38.487 -0.005 0.000 1.293 53 N HN 0.668 nan 8.380 nan 0.000 0.491 54 T N 0.040 114.591 114.554 -0.006 0.000 3.035 54 T HA 0.001 4.350 4.350 -0.001 0.000 0.259 54 T C 0.997 175.695 174.700 -0.002 0.000 1.078 54 T CA 0.182 62.281 62.100 -0.003 0.000 1.132 54 T CB -0.143 68.724 68.868 -0.002 0.000 0.900 54 T HN 0.529 nan 8.240 nan 0.000 0.480 55 N N 1.095 119.790 118.700 -0.008 0.000 2.714 55 N HA -0.173 4.567 4.740 -0.001 0.000 0.250 55 N C 0.930 176.438 175.510 -0.005 0.000 1.117 55 N CA 1.509 54.554 53.050 -0.008 0.000 0.719 55 N CB -1.642 36.843 38.487 -0.003 0.000 1.081 55 N HN 1.204 nan 8.380 nan 0.000 0.557 56 G N -2.795 106.002 108.800 -0.006 0.000 2.148 56 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.254 56 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.254 56 G C -0.122 174.794 174.900 0.026 0.000 0.981 56 G CA 0.408 45.510 45.100 0.003 0.000 0.670 56 G HN 0.943 nan 8.290 nan 0.000 0.528 57 V N 1.724 121.651 119.914 0.022 0.000 2.638 57 V HA 0.782 4.902 4.120 -0.001 0.000 0.306 57 V C 0.453 176.562 176.094 0.025 0.000 1.052 57 V CA -0.400 61.918 62.300 0.030 0.000 0.885 57 V CB 1.934 33.772 31.823 0.025 0.000 0.999 57 V HN 0.694 nan 8.190 nan 0.000 0.424 58 I N 0.351 120.941 120.570 0.032 0.000 3.206 58 I HA 0.731 4.901 4.170 -0.001 0.000 0.313 58 I C -0.152 175.980 176.117 0.024 0.000 1.103 58 I CA -0.613 60.702 61.300 0.024 0.000 0.985 58 I CB 2.429 40.443 38.000 0.024 0.000 1.240 58 I HN 0.412 nan 8.210 nan 0.000 0.464 59 T N 1.248 115.813 114.554 0.019 0.000 2.918 59 T HA 0.167 4.517 4.350 -0.001 0.000 0.283 59 T C 0.972 175.685 174.700 0.022 0.000 1.001 59 T CA -0.483 61.627 62.100 0.017 0.000 1.041 59 T CB 1.444 70.319 68.868 0.012 0.000 1.028 59 T HN 0.715 nan 8.240 nan 0.000 0.511 60 K N 1.564 121.976 120.400 0.019 0.000 2.057 60 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 60 K C 1.086 177.704 176.600 0.030 0.000 1.049 60 K CA 1.725 58.026 56.287 0.023 0.000 0.931 60 K CB -0.088 32.421 32.500 0.015 0.000 0.714 60 K HN 0.525 nan 8.250 nan 0.000 0.440 61 D N 1.055 121.469 120.400 0.023 0.000 2.117 61 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 61 D C 1.830 178.149 176.300 0.032 0.000 0.987 61 D CA 1.138 55.152 54.000 0.024 0.000 0.829 61 D CB -0.068 40.740 40.800 0.013 0.000 0.961 61 D HN 0.430 nan 8.370 nan 0.000 0.460 62 E N 0.999 121.214 120.200 0.025 0.000 2.058 62 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 62 E C 2.185 178.807 176.600 0.037 0.000 0.997 62 E CA 1.031 57.444 56.400 0.021 0.000 0.801 62 E CB -0.084 29.622 29.700 0.011 0.000 0.746 62 E HN 0.175 nan 8.360 nan 0.000 0.450 63 A N 1.622 124.471 122.820 0.049 0.000 1.883 63 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 63 A C 1.933 179.600 177.584 0.139 0.000 1.186 63 A CA 1.759 53.841 52.037 0.076 0.000 0.624 63 A CB -0.524 18.513 19.000 0.062 0.000 0.822 63 A HN 0.191 nan 8.150 nan 0.000 0.444 64 E N -0.938 119.343 120.200 0.136 0.000 2.268 64 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 64 E C 1.968 178.690 176.600 0.203 0.000 0.995 64 E CA 1.058 57.588 56.400 0.216 0.000 0.836 64 E CB -0.036 29.748 29.700 0.141 0.000 0.763 64 E HN 0.638 nan 8.360 nan 0.000 0.491 65 K N 0.606 121.079 120.400 0.122 0.000 2.116 65 K HA -0.017 4.303 4.320 -0.001 0.000 0.203 65 K C 1.913 178.583 176.600 0.116 0.000 1.052 65 K CA 0.432 56.774 56.287 0.092 0.000 0.952 65 K CB 0.172 32.698 32.500 0.043 0.000 0.729 65 K HN 0.049 nan 8.250 nan 0.000 0.446 66 L N 0.138 121.424 121.223 0.105 0.000 2.141 66 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 66 L C 2.225 179.273 176.870 0.296 0.000 1.094 66 L CA 0.609 55.497 54.840 0.081 0.000 0.763 66 L CB -0.465 41.521 42.059 -0.122 0.000 0.908 66 L HN 0.176 nan 8.230 nan 0.000 0.437 67 F N 1.663 121.723 119.950 0.184 0.000 2.102 67 F HA -0.200 4.327 4.527 -0.001 0.000 0.298 67 F C 2.470 178.474 175.800 0.341 0.000 1.105 67 F CA 1.401 59.580 58.000 0.299 0.000 1.239 67 F CB -0.611 38.550 39.000 0.267 0.000 0.991 67 F HN 0.137 nan 8.300 nan 0.000 0.474 68 N N 0.422 119.250 118.700 0.212 0.000 2.104 68 N HA -0.212 4.527 4.740 -0.001 0.000 0.190 68 N C 1.833 177.413 175.510 0.117 0.000 1.024 68 N CA 1.642 54.773 53.050 0.135 0.000 0.853 68 N CB -0.541 37.990 38.487 0.073 0.000 1.008 68 N HN 0.517 nan 8.380 nan 0.000 0.424 69 Q N 0.537 120.411 119.800 0.123 0.000 2.084 69 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 69 Q C 1.270 177.332 176.000 0.104 0.000 0.978 69 Q CA 1.162 57.023 55.803 0.096 0.000 0.844 69 Q CB 0.001 28.789 28.738 0.084 0.000 0.898 69 Q HN 0.333 nan 8.270 nan 0.000 0.426 70 D N -0.081 120.423 120.400 0.174 0.000 2.097 70 D HA -0.123 4.517 4.640 -0.001 0.000 0.195 70 D C 2.037 178.444 176.300 0.178 0.000 0.989 70 D CA 0.956 55.044 54.000 0.146 0.000 0.827 70 D CB -0.267 40.651 40.800 0.198 0.000 0.966 70 D HN 0.038 nan 8.370 nan 0.000 0.456 71 V N 1.100 121.138 119.914 0.206 0.000 2.287 71 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 71 V C 2.128 178.220 176.094 -0.005 0.000 1.053 71 V CA 2.011 64.322 62.300 0.018 0.000 1.027 71 V CB -0.569 30.958 31.823 -0.492 0.000 0.646 71 V HN 0.107 nan 8.190 nan 0.000 0.447 72 D N -0.105 120.306 120.400 0.019 0.000 2.149 72 D HA -0.223 4.417 4.640 -0.001 0.000 0.194 72 D C 2.096 178.391 176.300 -0.007 0.000 1.001 72 D CA 1.691 55.699 54.000 0.013 0.000 0.849 72 D CB -0.170 40.649 40.800 0.031 0.000 0.939 72 D HN 0.427 nan 8.370 nan 0.000 0.449 73 A N 0.194 123.014 122.820 -0.001 0.000 1.933 73 A HA 0.035 4.354 4.320 -0.001 0.000 0.218 73 A C 2.308 179.865 177.584 -0.045 0.000 1.175 73 A CA 1.972 53.994 52.037 -0.025 0.000 0.628 73 A CB -0.960 18.023 19.000 -0.027 0.000 0.814 73 A HN 0.325 nan 8.150 nan 0.000 0.444 74 A N -0.290 122.512 122.820 -0.029 0.000 1.865 74 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 74 A C 2.225 179.764 177.584 -0.075 0.000 1.191 74 A CA 1.971 53.992 52.037 -0.026 0.000 0.623 74 A CB -1.106 17.945 19.000 0.085 0.000 0.826 74 A HN 0.471 nan 8.150 nan 0.000 0.444 75 V N 0.244 120.104 119.914 -0.089 0.000 2.332 75 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 75 V C 2.633 178.628 176.094 -0.166 0.000 1.055 75 V CA 2.208 64.409 62.300 -0.166 0.000 1.038 75 V CB -0.949 30.796 31.823 -0.130 0.000 0.651 75 V HN 0.485 nan 8.190 nan 0.000 0.450 76 R N 0.323 120.763 120.500 -0.100 0.000 2.091 76 R HA -0.137 4.203 4.340 -0.001 0.000 0.238 76 R C 2.526 178.774 176.300 -0.087 0.000 1.136 76 R CA 1.624 57.675 56.100 -0.082 0.000 0.959 76 R CB -1.013 29.256 30.300 -0.051 0.000 0.856 76 R HN 0.610 nan 8.270 nan 0.000 0.437 77 G N 1.252 110.001 108.800 -0.085 0.000 2.440 77 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 77 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 77 G C 1.509 176.353 174.900 -0.094 0.000 1.154 77 G CA 0.597 45.650 45.100 -0.078 0.000 0.767 77 G HN 0.191 nan 8.290 nan 0.000 0.552 78 I N 0.410 120.896 120.570 -0.141 0.000 2.142 78 I HA -0.136 4.033 4.170 -0.001 0.000 0.240 78 I C 2.661 178.682 176.117 -0.161 0.000 1.078 78 I CA 0.823 62.014 61.300 -0.183 0.000 1.343 78 I CB -0.211 37.572 38.000 -0.362 0.000 1.046 78 I HN 0.124 nan 8.210 nan 0.000 0.405 79 L N 0.013 121.130 121.223 -0.178 0.000 2.191 79 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 79 L C 2.610 179.447 176.870 -0.056 0.000 1.103 79 L CA 1.168 55.943 54.840 -0.109 0.000 0.769 79 L CB -0.672 41.327 42.059 -0.100 0.000 0.908 79 L HN 0.190 nan 8.230 nan 0.000 0.438 80 R N -0.336 120.131 120.500 -0.056 0.000 2.119 80 R HA 0.000 4.340 4.340 -0.001 0.000 0.222 80 R C 0.936 177.220 176.300 -0.027 0.000 1.088 80 R CA 0.172 56.250 56.100 -0.035 0.000 0.984 80 R CB -0.336 29.942 30.300 -0.036 0.000 0.884 80 R HN 0.302 nan 8.270 nan 0.000 0.447 81 N N 1.025 119.706 118.700 -0.032 0.000 2.458 81 N HA 0.054 4.794 4.740 -0.001 0.000 0.270 81 N C 0.473 175.980 175.510 -0.006 0.000 1.102 81 N CA 0.115 53.154 53.050 -0.019 0.000 0.967 81 N CB 1.640 40.112 38.487 -0.024 0.000 1.078 81 N HN 0.064 nan 8.380 nan 0.000 0.471 82 A N 4.487 127.307 122.820 -0.000 0.000 2.019 82 A HA -0.134 4.186 4.320 -0.001 0.000 0.219 82 A C 1.905 179.497 177.584 0.013 0.000 1.164 82 A CA 1.413 53.454 52.037 0.007 0.000 0.644 82 A CB 0.003 19.006 19.000 0.005 0.000 0.805 82 A HN 0.771 nan 8.150 nan 0.000 0.449 83 K N -0.985 119.423 120.400 0.013 0.000 2.242 83 K HA 0.289 4.608 4.320 -0.001 0.000 0.200 83 K C 1.601 178.217 176.600 0.027 0.000 1.050 83 K CA 0.413 56.711 56.287 0.019 0.000 0.981 83 K CB -0.007 32.504 32.500 0.018 0.000 0.795 83 K HN 0.425 nan 8.250 nan 0.000 0.477 84 L N 0.629 121.866 121.223 0.023 0.000 2.168 84 L HA 0.009 4.349 4.340 -0.001 0.000 0.203 84 L C 2.415 179.329 176.870 0.073 0.000 1.078 84 L CA 0.712 55.574 54.840 0.037 0.000 0.780 84 L CB -0.271 41.789 42.059 0.002 0.000 0.939 84 L HN 0.066 nan 8.230 nan 0.000 0.451 85 K N 0.682 121.111 120.400 0.049 0.000 2.020 85 K HA -0.194 4.125 4.320 -0.001 0.000 0.212 85 K C -0.481 176.200 176.600 0.134 0.000 1.050 85 K CA 1.923 58.260 56.287 0.083 0.000 0.929 85 K CB -0.859 31.669 32.500 0.045 0.000 0.714 85 K HN 0.179 nan 8.250 nan 0.000 0.443 86 P HA -0.103 nan 4.420 nan 0.000 0.218 86 P C 1.357 178.707 177.300 0.084 0.000 1.149 86 P CA 0.948 64.092 63.100 0.074 0.000 0.817 86 P CB 0.062 31.789 31.700 0.045 0.000 0.785 87 V N -1.512 118.462 119.914 0.100 0.000 2.407 87 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 87 V C 2.371 178.541 176.094 0.128 0.000 1.041 87 V CA 1.371 63.730 62.300 0.098 0.000 1.040 87 V CB -1.504 30.374 31.823 0.092 0.000 0.671 87 V HN -0.013 nan 8.190 nan 0.000 0.455 88 Y N 1.794 122.122 120.300 0.047 0.000 2.128 88 Y HA -0.279 4.270 4.550 -0.002 0.000 0.284 88 Y C 2.352 178.281 175.900 0.048 0.000 1.154 88 Y CA 2.108 60.238 58.100 0.050 0.000 1.149 88 Y CB -0.399 38.080 38.460 0.032 0.000 0.976 88 Y HN 0.294 nan 8.280 nan 0.000 0.505 89 D N -0.880 119.587 120.400 0.111 0.000 2.218 89 D HA -0.148 4.492 4.640 -0.001 0.000 0.204 89 D C 2.327 178.615 176.300 -0.021 0.000 0.976 89 D CA 1.561 55.580 54.000 0.032 0.000 0.853 89 D CB -0.379 40.472 40.800 0.085 0.000 0.939 89 D HN 0.507 nan 8.370 nan 0.000 0.481 90 S N -0.697 115.005 115.700 0.004 0.000 2.527 90 S HA 0.049 4.519 4.470 -0.001 0.000 0.222 90 S C 1.075 175.690 174.600 0.026 0.000 0.985 90 S CA -0.176 58.035 58.200 0.019 0.000 0.921 90 S CB -0.038 63.184 63.200 0.038 0.000 0.772 90 S HN 0.074 nan 8.310 nan 0.000 0.529 91 L N 2.595 123.803 121.223 -0.024 0.000 2.454 91 L HA 0.396 4.735 4.340 -0.001 0.000 0.256 91 L C 0.491 177.307 176.870 -0.089 0.000 1.136 91 L CA -0.870 53.960 54.840 -0.018 0.000 0.804 91 L CB 0.408 42.439 42.059 -0.047 0.000 1.181 91 L HN 0.384 nan 8.230 nan 0.000 0.469 92 D N 0.316 120.667 120.400 -0.081 0.000 2.437 92 D HA 0.225 4.865 4.640 -0.001 0.000 0.259 92 D C 0.645 176.854 176.300 -0.153 0.000 1.118 92 D CA -0.300 53.639 54.000 -0.102 0.000 1.017 92 D CB 1.551 42.294 40.800 -0.095 0.000 1.120 92 D HN 0.533 nan 8.370 nan 0.000 0.541 93 A N 0.516 123.265 122.820 -0.118 0.000 1.892 93 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 93 A C 2.307 179.800 177.584 -0.152 0.000 1.188 93 A CA 1.987 53.966 52.037 -0.096 0.000 0.631 93 A CB -1.027 17.965 19.000 -0.013 0.000 0.822 93 A HN 0.427 nan 8.150 nan 0.000 0.447 94 V N -0.163 119.589 119.914 -0.270 0.000 2.358 94 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 94 V C 2.577 178.351 176.094 -0.533 0.000 1.047 94 V CA 2.122 64.082 62.300 -0.567 0.000 1.035 94 V CB -0.847 30.494 31.823 -0.802 0.000 0.658 94 V HN 0.521 nan 8.190 nan 0.000 0.452 95 R N -0.182 120.083 120.500 -0.391 0.000 2.120 95 R HA -0.094 4.245 4.340 -0.001 0.000 0.234 95 R C 2.503 178.686 176.300 -0.194 0.000 1.123 95 R CA 1.115 57.030 56.100 -0.309 0.000 0.975 95 R CB -0.323 29.869 30.300 -0.180 0.000 0.866 95 R HN 0.470 nan 8.270 nan 0.000 0.446 96 R N 0.380 120.771 120.500 -0.182 0.000 2.096 96 R HA -0.076 4.263 4.340 -0.001 0.000 0.235 96 R C 2.294 178.601 176.300 0.012 0.000 1.127 96 R CA 1.388 57.414 56.100 -0.123 0.000 0.968 96 R CB -0.280 29.825 30.300 -0.326 0.000 0.861 96 R HN 0.198 nan 8.270 nan 0.000 0.440 97 A N 0.915 123.683 122.820 -0.086 0.000 1.969 97 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 97 A C 2.299 179.785 177.584 -0.162 0.000 1.169 97 A CA 1.551 53.553 52.037 -0.057 0.000 0.635 97 A CB -0.505 18.517 19.000 0.036 0.000 0.810 97 A HN 0.394 nan 8.150 nan 0.000 0.445 98 A N -0.590 122.009 122.820 -0.368 0.000 1.930 98 A HA 0.021 4.340 4.320 -0.001 0.000 0.217 98 A C 2.093 179.472 177.584 -0.342 0.000 1.175 98 A CA 1.600 53.285 52.037 -0.587 0.000 0.627 98 A CB -0.500 17.642 19.000 -1.430 0.000 0.815 98 A HN 0.620 nan 8.150 nan 0.000 0.443 99 L N -0.046 121.134 121.223 -0.070 0.000 2.056 99 L HA -0.055 4.285 4.340 -0.001 0.000 0.207 99 L C 2.188 179.110 176.870 0.085 0.000 1.078 99 L CA 1.573 56.531 54.840 0.197 0.000 0.749 99 L CB -0.404 41.856 42.059 0.335 0.000 0.901 99 L HN 0.425 nan 8.230 nan 0.000 0.433 100 I N -0.167 120.446 120.570 0.072 0.000 2.127 100 I HA -0.345 3.824 4.170 -0.001 0.000 0.241 100 I C 2.432 178.567 176.117 0.031 0.000 1.075 100 I CA 1.610 62.931 61.300 0.036 0.000 1.334 100 I CB -0.724 37.282 38.000 0.011 0.000 1.040 100 I HN 0.448 nan 8.210 nan 0.000 0.405 101 N N 1.234 119.921 118.700 -0.021 0.000 2.060 101 N HA -0.241 4.498 4.740 -0.001 0.000 0.195 101 N C 1.945 177.494 175.510 0.065 0.000 1.028 101 N CA 1.995 55.041 53.050 -0.007 0.000 0.861 101 N CB -0.145 38.328 38.487 -0.024 0.000 1.029 101 N HN 0.310 nan 8.380 nan 0.000 0.428 102 M N -0.050 119.547 119.600 -0.004 0.000 2.132 102 M HA -0.128 4.352 4.480 -0.001 0.000 0.263 102 M C 2.215 178.458 176.300 -0.095 0.000 1.065 102 M CA 1.031 56.257 55.300 -0.123 0.000 1.122 102 M CB -0.115 32.330 32.600 -0.258 0.000 1.365 102 M HN -0.035 nan 8.290 nan 0.000 0.411 103 V N -0.064 119.827 119.914 -0.038 0.000 2.343 103 V HA -0.284 3.835 4.120 -0.001 0.000 0.247 103 V C 2.102 178.217 176.094 0.035 0.000 1.051 103 V CA 1.879 64.160 62.300 -0.031 0.000 1.036 103 V CB -0.880 30.922 31.823 -0.035 0.000 0.654 103 V HN 0.370 nan 8.190 nan 0.000 0.451 104 F N 0.907 120.823 119.950 -0.058 0.000 2.095 104 F HA -0.259 4.267 4.527 -0.001 0.000 0.298 104 F C 2.650 178.449 175.800 -0.002 0.000 1.104 104 F CA 2.467 60.456 58.000 -0.019 0.000 1.232 104 F CB -0.257 38.749 39.000 0.010 0.000 0.987 104 F HN 0.189 nan 8.300 nan 0.000 0.475 105 Q N 0.188 120.175 119.800 0.313 0.000 2.137 105 Q HA -0.161 4.178 4.340 -0.001 0.000 0.198 105 Q C 1.862 177.899 176.000 0.063 0.000 0.960 105 Q CA 1.817 57.749 55.803 0.215 0.000 0.847 105 Q CB -0.149 28.724 28.738 0.224 0.000 0.915 105 Q HN 0.641 nan 8.270 nan 0.000 0.448 106 M N -2.228 117.363 119.600 -0.016 0.000 2.306 106 M HA 0.433 4.912 4.480 -0.001 0.000 0.292 106 M C 0.218 176.485 176.300 -0.055 0.000 1.018 106 M CA 0.476 55.756 55.300 -0.033 0.000 1.007 106 M CB 1.574 34.135 32.600 -0.066 0.000 1.510 106 M HN 0.112 nan 8.290 nan 0.000 0.537 107 G N 2.138 110.894 108.800 -0.073 0.000 2.692 107 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.686 107 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.686 107 G C -0.108 174.746 174.900 -0.075 0.000 1.243 107 G CA 0.050 45.106 45.100 -0.074 0.000 0.782 107 G HN 0.607 nan 8.290 nan 0.000 0.625 108 E N -0.223 119.938 120.200 -0.066 0.000 2.072 108 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 108 E C 2.262 178.835 176.600 -0.044 0.000 0.985 108 E CA 1.880 58.244 56.400 -0.060 0.000 0.801 108 E CB -0.127 29.540 29.700 -0.055 0.000 0.750 108 E HN 0.551 nan 8.360 nan 0.000 0.452 109 T N -0.397 114.138 114.554 -0.032 0.000 2.904 109 T HA -0.002 4.347 4.350 -0.001 0.000 0.267 109 T C 1.506 176.213 174.700 0.011 0.000 1.059 109 T CA 1.012 63.106 62.100 -0.009 0.000 1.137 109 T CB -0.221 68.643 68.868 -0.007 0.000 0.879 109 T HN 0.408 nan 8.240 nan 0.000 0.467 110 G N 0.639 109.439 108.800 0.001 0.000 2.403 110 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.216 110 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.216 110 G C 1.634 176.546 174.900 0.020 0.000 1.154 110 G CA 0.696 45.821 45.100 0.042 0.000 0.784 110 G HN 0.439 nan 8.290 nan 0.000 0.538 111 V N 1.568 121.410 119.914 -0.120 0.000 2.427 111 V HA -0.061 4.058 4.120 -0.001 0.000 0.248 111 V C 3.227 179.281 176.094 -0.065 0.000 1.051 111 V CA 1.725 63.876 62.300 -0.249 0.000 1.048 111 V CB -0.725 30.939 31.823 -0.264 0.000 0.666 111 V HN 0.426 nan 8.190 nan 0.000 0.456 112 A N 0.640 123.457 122.820 -0.006 0.000 2.172 112 A HA 0.015 4.335 4.320 -0.001 0.000 0.216 112 A C 2.208 179.846 177.584 0.091 0.000 1.154 112 A CA 1.378 53.434 52.037 0.032 0.000 0.701 112 A CB -0.779 18.230 19.000 0.015 0.000 0.789 112 A HN 0.549 nan 8.150 nan 0.000 0.465 113 G N -1.960 106.932 108.800 0.154 0.000 2.744 113 G HA2 0.139 4.098 3.960 -0.001 0.000 0.211 113 G HA3 0.139 4.098 3.960 -0.001 0.000 0.211 113 G C 0.255 175.291 174.900 0.225 0.000 1.143 113 G CA -0.007 45.199 45.100 0.177 0.000 0.788 113 G HN 0.350 nan 8.290 nan 0.000 0.534 114 F N 2.173 122.109 119.950 -0.024 0.000 2.752 114 F HA 0.274 4.799 4.527 -0.002 0.000 0.332 114 F C 1.909 177.692 175.800 -0.028 0.000 1.188 114 F CA -0.789 57.196 58.000 -0.024 0.000 1.296 114 F CB -0.319 38.652 39.000 -0.048 0.000 1.526 114 F HN -0.084 nan 8.300 nan 0.000 0.576 115 T N -0.264 114.350 114.554 0.100 0.000 2.624 115 T HA -0.271 4.079 4.350 -0.001 0.000 0.268 115 T C 2.050 176.769 174.700 0.032 0.000 1.041 115 T CA 1.978 64.108 62.100 0.050 0.000 1.159 115 T CB -0.058 68.823 68.868 0.021 0.000 0.863 115 T HN 0.357 nan 8.240 nan 0.000 0.434 116 N N 1.108 119.817 118.700 0.014 0.000 2.084 116 N HA -0.044 4.696 4.740 -0.001 0.000 0.190 116 N C 2.243 177.760 175.510 0.010 0.000 1.030 116 N CA 1.323 54.373 53.050 -0.000 0.000 0.849 116 N CB -0.678 37.798 38.487 -0.019 0.000 1.012 116 N HN 0.319 nan 8.380 nan 0.000 0.423 117 S N 1.664 117.392 115.700 0.046 0.000 2.383 117 S HA -0.024 4.446 4.470 -0.001 0.000 0.229 117 S C 2.196 176.788 174.600 -0.012 0.000 1.030 117 S CA 0.706 58.928 58.200 0.037 0.000 1.002 117 S CB -0.356 62.915 63.200 0.119 0.000 0.829 117 S HN 0.250 nan 8.310 nan 0.000 0.467 118 L N 0.695 121.927 121.223 0.015 0.000 2.046 118 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 118 L C 2.821 179.680 176.870 -0.017 0.000 1.077 118 L CA 1.266 56.101 54.840 -0.008 0.000 0.747 118 L CB -0.442 41.630 42.059 0.020 0.000 0.896 118 L HN 0.221 nan 8.230 nan 0.000 0.432 119 R N -0.289 120.203 120.500 -0.014 0.000 2.083 119 R HA -0.172 4.168 4.340 -0.001 0.000 0.237 119 R C 2.383 178.648 176.300 -0.058 0.000 1.137 119 R CA 1.715 57.797 56.100 -0.030 0.000 0.951 119 R CB -0.247 30.037 30.300 -0.027 0.000 0.851 119 R HN 0.259 nan 8.270 nan 0.000 0.434 120 M N 0.139 119.701 119.600 -0.063 0.000 2.213 120 M HA -0.194 4.285 4.480 -0.001 0.000 0.263 120 M C 1.998 178.215 176.300 -0.139 0.000 1.062 120 M CA 1.504 56.745 55.300 -0.097 0.000 1.105 120 M CB -0.068 32.490 32.600 -0.070 0.000 1.385 120 M HN 0.168 nan 8.290 nan 0.000 0.417 121 L N -0.882 120.290 121.223 -0.086 0.000 2.044 121 L HA -0.216 4.124 4.340 -0.001 0.000 0.205 121 L C 2.550 179.383 176.870 -0.062 0.000 1.075 121 L CA 1.321 56.144 54.840 -0.029 0.000 0.747 121 L CB -0.688 41.364 42.059 -0.012 0.000 0.903 121 L HN 0.333 nan 8.230 nan 0.000 0.435 122 Q N 0.124 119.897 119.800 -0.046 0.000 2.152 122 Q HA -0.279 4.061 4.340 -0.001 0.000 0.206 122 Q C 1.888 177.822 176.000 -0.109 0.000 0.985 122 Q CA 1.741 57.520 55.803 -0.040 0.000 0.863 122 Q CB 0.080 28.804 28.738 -0.024 0.000 0.904 122 Q HN 0.538 nan 8.270 nan 0.000 0.422 123 Q N -0.604 119.093 119.800 -0.171 0.000 2.360 123 Q HA 0.062 4.401 4.340 -0.001 0.000 0.202 123 Q C -0.321 175.448 176.000 -0.385 0.000 0.915 123 Q CA 0.127 55.802 55.803 -0.214 0.000 0.943 123 Q CB 0.622 29.259 28.738 -0.167 0.000 1.064 123 Q HN 0.164 nan 8.270 nan 0.000 0.511 124 K N -0.153 119.861 120.400 -0.644 0.000 3.339 124 K HA -0.193 4.126 4.320 -0.001 0.000 0.299 124 K C -0.501 175.301 176.600 -1.329 0.000 1.270 124 K CA 0.502 55.946 56.287 -1.404 0.000 0.875 124 K CB -1.274 30.699 32.500 -0.878 0.000 1.298 124 K HN 0.280 nan 8.250 nan 0.000 0.485 125 R N 0.619 120.698 120.500 -0.702 0.000 4.164 125 R HA 0.044 4.384 4.340 -0.001 0.000 0.195 125 R C 0.943 177.099 176.300 -0.240 0.000 1.712 125 R CA -0.110 55.750 56.100 -0.400 0.000 1.457 125 R CB -0.460 29.702 30.300 -0.230 0.000 1.387 125 R HN 0.269 nan 8.270 nan 0.000 0.785 126 W N 0.660 121.953 121.300 -0.011 0.000 2.302 126 W HA -0.265 4.395 4.660 0.000 0.000 0.320 126 W C 1.567 178.091 176.519 0.009 0.000 1.241 126 W CA 0.483 57.830 57.345 0.003 0.000 1.264 126 W CB -0.174 29.301 29.460 0.026 0.000 1.154 126 W HN 0.375 nan 8.180 nan 0.000 0.483 127 D N 0.445 120.966 120.400 0.201 0.000 2.097 127 D HA -0.172 4.467 4.640 -0.001 0.000 0.195 127 D C 1.795 178.141 176.300 0.077 0.000 0.989 127 D CA 1.882 55.957 54.000 0.125 0.000 0.827 127 D CB -0.439 40.412 40.800 0.084 0.000 0.966 127 D HN 0.453 nan 8.370 nan 0.000 0.456 128 E N 1.173 121.395 120.200 0.036 0.000 2.150 128 E HA -0.059 4.290 4.350 -0.001 0.000 0.193 128 E C 2.151 178.765 176.600 0.024 0.000 0.985 128 E CA 0.719 57.127 56.400 0.014 0.000 0.814 128 E CB -0.051 29.637 29.700 -0.019 0.000 0.752 128 E HN 0.156 nan 8.360 nan 0.000 0.466 129 A N 1.854 124.697 122.820 0.038 0.000 1.930 129 A HA -0.043 4.277 4.320 -0.001 0.000 0.217 129 A C 2.447 180.071 177.584 0.067 0.000 1.175 129 A CA 1.525 53.581 52.037 0.032 0.000 0.627 129 A CB -0.572 18.444 19.000 0.026 0.000 0.815 129 A HN 0.291 nan 8.150 nan 0.000 0.443 130 A N -0.647 122.237 122.820 0.106 0.000 1.930 130 A HA 0.045 4.364 4.320 -0.001 0.000 0.217 130 A C 2.193 179.820 177.584 0.072 0.000 1.175 130 A CA 1.645 53.759 52.037 0.129 0.000 0.627 130 A CB -0.762 18.329 19.000 0.152 0.000 0.815 130 A HN 0.350 nan 8.150 nan 0.000 0.443 131 V N 1.040 120.977 119.914 0.039 0.000 2.358 131 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 131 V C 2.491 178.579 176.094 -0.010 0.000 1.047 131 V CA 2.059 64.356 62.300 -0.005 0.000 1.035 131 V CB -0.860 30.959 31.823 -0.005 0.000 0.658 131 V HN 0.747 nan 8.190 nan 0.000 0.452 132 N N 0.286 118.997 118.700 0.018 0.000 2.142 132 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 132 N C 1.903 177.455 175.510 0.071 0.000 1.023 132 N CA 1.350 54.412 53.050 0.020 0.000 0.852 132 N CB -0.058 38.438 38.487 0.016 0.000 0.998 132 N HN 0.423 nan 8.380 nan 0.000 0.424 133 L N 0.855 122.170 121.223 0.153 0.000 2.127 133 L HA -0.128 4.212 4.340 -0.001 0.000 0.211 133 L C 2.451 179.518 176.870 0.329 0.000 1.089 133 L CA 1.240 56.285 54.840 0.343 0.000 0.757 133 L CB -0.400 41.909 42.059 0.416 0.000 0.899 133 L HN 0.179 nan 8.230 nan 0.000 0.434 134 A N -0.735 122.107 122.820 0.036 0.000 2.168 134 A HA -0.075 4.245 4.320 -0.001 0.000 0.215 134 A C 1.293 178.729 177.584 -0.247 0.000 1.152 134 A CA 0.654 52.463 52.037 -0.380 0.000 0.716 134 A CB -0.213 18.347 19.000 -0.733 0.000 0.794 134 A HN 0.240 nan 8.150 nan 0.000 0.465 135 K N 1.827 122.196 120.400 -0.053 0.000 2.518 135 K HA 0.234 4.554 4.320 -0.001 0.000 0.244 135 K C -0.636 175.991 176.600 0.045 0.000 1.232 135 K CA 0.119 56.394 56.287 -0.019 0.000 1.189 135 K CB -0.074 32.404 32.500 -0.036 0.000 1.737 135 K HN 0.533 nan 8.250 nan 0.000 0.333 136 S N -1.037 114.759 115.700 0.159 0.000 2.671 136 S HA 0.332 4.802 4.470 -0.001 0.000 0.277 136 S C 0.634 175.396 174.600 0.269 0.000 1.165 136 S CA -1.129 57.195 58.200 0.207 0.000 0.822 136 S CB 2.102 65.527 63.200 0.374 0.000 1.150 136 S HN 0.454 nan 8.310 nan 0.000 0.479 137 R N -0.544 120.112 120.500 0.259 0.000 2.092 137 R HA -0.072 4.267 4.340 -0.001 0.000 0.231 137 R C 1.893 178.418 176.300 0.375 0.000 1.119 137 R CA 1.508 57.762 56.100 0.256 0.000 0.970 137 R CB -0.460 29.968 30.300 0.213 0.000 0.864 137 R HN 0.756 nan 8.270 nan 0.000 0.440 138 W N 0.947 122.457 121.300 0.350 0.000 2.289 138 W HA -0.356 4.304 4.660 0.001 0.000 0.331 138 W C 1.859 178.682 176.519 0.506 0.000 1.283 138 W CA 2.187 59.813 57.345 0.468 0.000 1.252 138 W CB -1.226 28.520 29.460 0.477 0.000 1.153 138 W HN 0.194 nan 8.180 nan 0.000 0.467 139 Y N 1.489 121.752 120.300 -0.061 0.000 2.053 139 Y HA -0.353 4.197 4.550 -0.001 0.000 0.277 139 Y C 2.371 178.189 175.900 -0.137 0.000 1.159 139 Y CA 2.975 60.907 58.100 -0.280 0.000 1.125 139 Y CB -1.210 37.217 38.460 -0.055 0.000 0.969 139 Y HN 0.109 nan 8.280 nan 0.000 0.492 140 N N -0.678 118.095 118.700 0.121 0.000 2.205 140 N HA -0.202 4.537 4.740 -0.001 0.000 0.186 140 N C 1.499 176.931 175.510 -0.131 0.000 1.015 140 N CA 1.340 54.398 53.050 0.013 0.000 0.862 140 N CB -0.071 38.485 38.487 0.115 0.000 0.986 140 N HN 0.455 nan 8.380 nan 0.000 0.429 141 Q N -0.205 119.497 119.800 -0.164 0.000 2.402 141 Q HA 0.040 4.379 4.340 -0.001 0.000 0.206 141 Q C -0.068 175.518 176.000 -0.690 0.000 0.919 141 Q CA 0.860 56.446 55.803 -0.361 0.000 0.923 141 Q CB 0.372 28.926 28.738 -0.305 0.000 1.048 141 Q HN 0.640 nan 8.270 nan 0.000 0.515 142 H N -1.286 117.590 119.070 -0.323 0.000 2.511 142 H HA 0.218 4.773 4.556 -0.001 0.000 0.228 142 H C -1.985 172.995 175.328 -0.580 0.000 1.424 142 H CA -1.848 53.945 56.048 -0.424 0.000 1.321 142 H CB 0.437 29.974 29.762 -0.374 0.000 1.720 142 H HN -0.054 nan 8.280 nan 0.000 0.512 143 P HA -0.209 nan 4.420 nan 0.000 0.214 143 P C 1.008 178.025 177.300 -0.471 0.000 1.163 143 P CA 1.350 64.047 63.100 -0.672 0.000 0.889 143 P CB 0.534 31.968 31.700 -0.443 0.000 0.790 144 N N -0.643 117.882 118.700 -0.291 0.000 2.106 144 N HA -0.135 4.604 4.740 -0.001 0.000 0.188 144 N C 1.999 177.396 175.510 -0.188 0.000 1.029 144 N CA 0.931 53.858 53.050 -0.204 0.000 0.848 144 N CB -0.716 37.682 38.487 -0.148 0.000 1.007 144 N HN 0.165 nan 8.380 nan 0.000 0.423 145 R N 1.172 121.569 120.500 -0.172 0.000 2.062 145 R HA 0.006 4.346 4.340 -0.001 0.000 0.231 145 R C 2.082 178.302 176.300 -0.133 0.000 1.136 145 R CA 1.341 57.377 56.100 -0.107 0.000 0.948 145 R CB -0.322 29.952 30.300 -0.043 0.000 0.845 145 R HN 0.151 nan 8.270 nan 0.000 0.430 146 A N 1.574 124.175 122.820 -0.364 0.000 1.948 146 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 146 A C 2.041 179.552 177.584 -0.123 0.000 1.177 146 A CA 1.952 53.635 52.037 -0.590 0.000 0.636 146 A CB -0.385 17.905 19.000 -1.184 0.000 0.815 146 A HN 0.418 nan 8.150 nan 0.000 0.449 147 K N -0.741 119.596 120.400 -0.105 0.000 2.057 147 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 147 K C 2.271 178.884 176.600 0.021 0.000 1.049 147 K CA 1.451 57.765 56.287 0.044 0.000 0.931 147 K CB -0.203 32.305 32.500 0.014 0.000 0.714 147 K HN 0.429 nan 8.250 nan 0.000 0.440 148 R N 0.581 121.040 120.500 -0.067 0.000 2.091 148 R HA -0.109 4.230 4.340 -0.001 0.000 0.238 148 R C 2.322 178.661 176.300 0.065 0.000 1.136 148 R CA 1.301 57.315 56.100 -0.142 0.000 0.959 148 R CB -0.486 29.488 30.300 -0.542 0.000 0.856 148 R HN 0.012 nan 8.270 nan 0.000 0.437 149 V N 1.239 121.258 119.914 0.175 0.000 2.307 149 V HA -0.217 3.903 4.120 -0.001 0.000 0.245 149 V C 2.242 178.470 176.094 0.223 0.000 1.045 149 V CA 1.688 64.117 62.300 0.214 0.000 1.024 149 V CB -0.380 31.672 31.823 0.382 0.000 0.651 149 V HN 0.247 nan 8.190 nan 0.000 0.449 150 I N 0.037 120.837 120.570 0.383 0.000 2.208 150 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 150 I C 2.565 178.852 176.117 0.282 0.000 1.097 150 I CA 1.908 63.474 61.300 0.444 0.000 1.363 150 I CB -0.575 37.649 38.000 0.375 0.000 1.051 150 I HN 0.309 nan 8.210 nan 0.000 0.413 151 T N -0.189 114.463 114.554 0.163 0.000 2.746 151 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 151 T C 1.899 176.617 174.700 0.031 0.000 1.039 151 T CA 2.018 64.169 62.100 0.085 0.000 1.142 151 T CB -0.256 68.635 68.868 0.038 0.000 0.866 151 T HN 0.381 nan 8.240 nan 0.000 0.444 152 T N 1.461 116.015 114.554 -0.001 0.000 2.788 152 T HA -0.023 4.326 4.350 -0.001 0.000 0.268 152 T C 1.522 176.098 174.700 -0.207 0.000 1.044 152 T CA 0.884 62.895 62.100 -0.147 0.000 1.139 152 T CB -0.417 68.322 68.868 -0.216 0.000 0.867 152 T HN 0.258 nan 8.240 nan 0.000 0.454 153 F N 1.306 121.190 119.950 -0.110 0.000 2.234 153 F HA 0.088 4.615 4.527 -0.000 0.000 0.299 153 F C 2.541 178.159 175.800 -0.303 0.000 1.087 153 F CA 0.616 58.503 58.000 -0.188 0.000 1.340 153 F CB -0.314 38.683 39.000 -0.005 0.000 1.031 153 F HN -0.017 nan 8.300 nan 0.000 0.500 154 R N -0.264 120.280 120.500 0.072 0.000 2.073 154 R HA -0.115 4.225 4.340 -0.001 0.000 0.229 154 R C 2.250 178.454 176.300 -0.160 0.000 1.120 154 R CA 1.958 58.071 56.100 0.021 0.000 0.967 154 R CB -0.408 29.960 30.300 0.113 0.000 0.862 154 R HN 0.400 nan 8.270 nan 0.000 0.436 155 T N -4.106 110.352 114.554 -0.159 0.000 3.031 155 T HA 0.123 4.473 4.350 -0.001 0.000 0.254 155 T C 1.349 175.881 174.700 -0.280 0.000 1.060 155 T CA 0.718 62.715 62.100 -0.171 0.000 1.135 155 T CB 0.376 69.188 68.868 -0.093 0.000 0.896 155 T HN 0.375 nan 8.240 nan 0.000 0.472 156 G N 1.823 110.399 108.800 -0.372 0.000 2.160 156 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.251 156 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.251 156 G C 0.221 174.899 174.900 -0.369 0.000 1.008 156 G CA 0.789 45.634 45.100 -0.424 0.000 0.724 156 G HN 1.289 nan 8.290 nan 0.000 0.514 157 T N -4.360 110.001 114.554 -0.321 0.000 2.916 157 T HA 0.567 4.917 4.350 -0.001 0.000 0.292 157 T C 0.476 175.030 174.700 -0.245 0.000 1.064 157 T CA -0.535 61.418 62.100 -0.244 0.000 1.011 157 T CB 1.392 70.213 68.868 -0.079 0.000 1.152 157 T HN 0.299 nan 8.240 nan 0.000 0.510 158 W N 0.484 121.791 121.300 0.010 0.000 3.405 158 W HA 0.219 4.878 4.660 -0.000 0.000 0.300 158 W C 1.087 177.678 176.519 0.119 0.000 1.286 158 W CA -0.556 56.830 57.345 0.068 0.000 1.762 158 W CB -0.007 29.466 29.460 0.022 0.000 1.087 158 W HN 0.747 nan 8.180 nan 0.000 0.703 159 D N 0.910 121.442 120.400 0.220 0.000 2.172 159 D HA -0.227 4.412 4.640 -0.001 0.000 0.196 159 D C 2.180 178.545 176.300 0.108 0.000 0.999 159 D CA 1.774 55.857 54.000 0.138 0.000 0.856 159 D CB -0.539 40.299 40.800 0.064 0.000 0.934 159 D HN 0.217 nan 8.370 nan 0.000 0.453 160 A N -0.596 122.277 122.820 0.088 0.000 2.216 160 A HA -0.122 4.198 4.320 -0.001 0.000 0.214 160 A C 1.062 178.494 177.584 -0.253 0.000 1.160 160 A CA 0.634 52.603 52.037 -0.113 0.000 0.725 160 A CB -0.504 18.353 19.000 -0.238 0.000 0.784 160 A HN 0.273 nan 8.150 nan 0.000 0.472 161 Y N -0.384 119.981 120.300 0.108 0.000 2.531 161 Y HA 0.274 4.823 4.550 -0.001 0.000 0.249 161 Y C 0.713 176.647 175.900 0.056 0.000 1.168 161 Y CA -0.089 58.069 58.100 0.096 0.000 1.226 161 Y CB 0.390 38.951 38.460 0.169 0.000 1.177 161 Y HN 0.143 nan 8.280 nan 0.000 0.527 162 K N 0.000 120.482 120.400 0.136 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.337 56.287 0.083 0.000 0.838 162 K CB 0.000 32.554 32.500 0.090 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543