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 1l25_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKAVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.820 176.300 -0.800 0.000 1.140 1 M CA 0.000 54.791 55.300 -0.849 0.000 0.988 1 M CB 0.000 31.645 32.600 -1.591 0.000 1.302 2 N N 2.462 120.824 118.700 -0.564 0.000 2.831 2 N HA 0.515 5.254 4.740 -0.002 0.000 0.276 2 N C -0.047 175.347 175.510 -0.192 0.000 1.416 2 N CA -0.851 52.061 53.050 -0.231 0.000 0.799 2 N CB 0.441 38.903 38.487 -0.041 0.000 1.554 2 N HN 0.618 nan 8.380 nan 0.000 0.541 3 I N -0.407 120.125 120.570 -0.064 0.000 2.208 3 I HA -0.035 4.134 4.170 -0.002 0.000 0.245 3 I C 1.191 177.144 176.117 -0.274 0.000 1.097 3 I CA 1.393 62.582 61.300 -0.185 0.000 1.363 3 I CB -0.517 37.316 38.000 -0.279 0.000 1.051 3 I HN 0.593 nan 8.210 nan 0.000 0.413 4 F N 0.817 120.672 119.950 -0.158 0.000 2.134 4 F HA -0.174 4.353 4.527 -0.001 0.000 0.299 4 F C 2.487 178.303 175.800 0.026 0.000 1.097 4 F CA 1.743 59.673 58.000 -0.117 0.000 1.264 4 F CB -0.775 38.116 39.000 -0.181 0.000 1.001 4 F HN 0.110 nan 8.300 nan 0.000 0.479 5 E N -0.198 120.050 120.200 0.079 0.000 2.106 5 E HA -0.220 4.129 4.350 -0.002 0.000 0.192 5 E C 2.223 178.773 176.600 -0.083 0.000 0.984 5 E CA 1.037 57.430 56.400 -0.013 0.000 0.806 5 E CB -0.246 29.375 29.700 -0.132 0.000 0.750 5 E HN 0.386 nan 8.360 nan 0.000 0.458 6 M N 0.551 120.017 119.600 -0.224 0.000 2.065 6 M HA -0.210 4.270 4.480 -0.002 0.000 0.259 6 M C 2.066 178.305 176.300 -0.103 0.000 1.069 6 M CA 1.582 56.684 55.300 -0.331 0.000 1.110 6 M CB -0.008 32.367 32.600 -0.375 0.000 1.328 6 M HN 0.142 nan 8.290 nan 0.000 0.405 7 L N -0.639 120.553 121.223 -0.052 0.000 2.217 7 L HA -0.167 4.172 4.340 -0.002 0.000 0.211 7 L C 2.517 179.383 176.870 -0.007 0.000 1.107 7 L CA 0.773 55.590 54.840 -0.039 0.000 0.783 7 L CB -0.495 41.463 42.059 -0.169 0.000 0.919 7 L HN 0.295 nan 8.230 nan 0.000 0.442 8 R N 0.809 121.343 120.500 0.056 0.000 2.120 8 R HA -0.127 4.212 4.340 -0.002 0.000 0.234 8 R C 1.995 178.299 176.300 0.007 0.000 1.123 8 R CA 1.556 57.646 56.100 -0.017 0.000 0.975 8 R CB -0.436 29.905 30.300 0.069 0.000 0.866 8 R HN 0.271 nan 8.270 nan 0.000 0.446 9 I N 0.339 120.943 120.570 0.056 0.000 2.202 9 I HA -0.224 3.945 4.170 -0.002 0.000 0.242 9 I C 1.449 177.626 176.117 0.100 0.000 1.091 9 I CA 1.487 62.845 61.300 0.096 0.000 1.368 9 I CB -0.280 37.832 38.000 0.187 0.000 1.058 9 I HN 0.172 nan 8.210 nan 0.000 0.410 10 D N 0.407 120.890 120.400 0.139 0.000 2.144 10 D HA -0.136 4.503 4.640 -0.002 0.000 0.200 10 D C 2.093 178.447 176.300 0.090 0.000 0.978 10 D CA 1.104 55.183 54.000 0.133 0.000 0.833 10 D CB -0.020 40.894 40.800 0.190 0.000 0.961 10 D HN 0.340 nan 8.370 nan 0.000 0.470 11 E N -0.273 119.963 120.200 0.061 0.000 2.340 11 E HA 0.249 4.598 4.350 -0.002 0.000 0.198 11 E C 1.325 177.936 176.600 0.018 0.000 0.961 11 E CA 0.539 56.985 56.400 0.077 0.000 0.905 11 E CB 0.831 30.589 29.700 0.096 0.000 0.884 11 E HN 0.184 nan 8.360 nan 0.000 0.491 12 G N 1.576 110.360 108.800 -0.027 0.000 2.760 12 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.246 12 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.246 12 G C -1.118 173.738 174.900 -0.073 0.000 1.359 12 G CA -0.210 44.855 45.100 -0.058 0.000 0.861 12 G HN 0.146 nan 8.290 nan 0.000 0.541 13 L N 0.125 121.305 121.223 -0.072 0.000 2.409 13 L HA 0.895 5.234 4.340 -0.002 0.000 0.272 13 L C -0.029 176.818 176.870 -0.038 0.000 0.980 13 L CA -0.788 54.025 54.840 -0.045 0.000 0.826 13 L CB 1.633 43.670 42.059 -0.036 0.000 1.268 13 L HN 0.788 nan 8.230 nan 0.000 0.407 14 R N 5.696 126.211 120.500 0.024 0.000 2.574 14 R HA 0.461 4.801 4.340 -0.002 0.000 0.288 14 R C -0.119 176.253 176.300 0.120 0.000 1.004 14 R CA -0.696 55.426 56.100 0.037 0.000 0.895 14 R CB 1.906 32.176 30.300 -0.050 0.000 1.191 14 R HN 0.723 nan 8.270 nan 0.000 0.444 15 L N 1.270 122.542 121.223 0.082 0.000 2.592 15 L HA 0.191 4.530 4.340 -0.002 0.000 0.227 15 L C 0.401 177.324 176.870 0.088 0.000 1.127 15 L CA 0.454 55.340 54.840 0.076 0.000 0.884 15 L CB -0.094 41.993 42.059 0.045 0.000 1.065 15 L HN 0.351 nan 8.230 nan 0.000 0.457 16 K N 0.657 121.131 120.400 0.123 0.000 2.371 16 K HA 0.445 4.764 4.320 -0.002 0.000 0.251 16 K C -0.242 176.471 176.600 0.188 0.000 0.934 16 K CA -0.618 55.743 56.287 0.123 0.000 0.798 16 K CB 1.659 34.216 32.500 0.095 0.000 1.204 16 K HN -0.129 nan 8.250 nan 0.000 0.427 17 I N 4.899 125.549 120.570 0.132 0.000 3.017 17 I HA -0.095 4.074 4.170 -0.002 0.000 0.310 17 I C -0.103 176.153 176.117 0.231 0.000 1.220 17 I CA 0.768 62.146 61.300 0.130 0.000 1.450 17 I CB -0.232 37.809 38.000 0.068 0.000 1.317 17 I HN 0.663 nan 8.210 nan 0.000 0.570 18 Y N 4.341 124.747 120.300 0.177 0.000 2.689 18 Y HA 0.647 5.196 4.550 -0.002 0.000 0.333 18 Y C -1.325 174.653 175.900 0.129 0.000 1.190 18 Y CA -1.602 56.582 58.100 0.138 0.000 1.063 18 Y CB 1.002 39.509 38.460 0.078 0.000 1.294 18 Y HN 0.286 nan 8.280 nan 0.000 0.466 19 K N 1.908 122.429 120.400 0.203 0.000 2.138 19 K HA 0.259 4.578 4.320 -0.002 0.000 0.263 19 K C -0.920 175.762 176.600 0.136 0.000 0.965 19 K CA -0.874 55.401 56.287 -0.021 0.000 0.868 19 K CB 1.307 33.734 32.500 -0.122 0.000 1.083 19 K HN 0.855 nan 8.250 nan 0.000 0.443 20 D N 0.095 120.496 120.400 0.001 0.000 2.440 20 D HA -0.049 4.590 4.640 -0.002 0.000 0.269 20 D C 1.103 177.417 176.300 0.023 0.000 1.249 20 D CA -0.193 53.866 54.000 0.099 0.000 1.055 20 D CB 0.184 41.028 40.800 0.073 0.000 1.104 20 D HN 0.574 nan 8.370 nan 0.000 0.561 21 T N -2.678 111.896 114.554 0.032 0.000 2.881 21 T HA -0.133 4.216 4.350 -0.002 0.000 0.270 21 T C 1.130 175.768 174.700 -0.103 0.000 1.068 21 T CA 0.920 63.010 62.100 -0.017 0.000 1.131 21 T CB -0.272 68.600 68.868 0.006 0.000 0.871 21 T HN 0.413 nan 8.240 nan 0.000 0.479 22 E N 1.040 121.123 120.200 -0.194 0.000 2.489 22 E HA 0.210 4.560 4.350 -0.002 0.000 0.193 22 E C 1.662 177.894 176.600 -0.613 0.000 1.057 22 E CA 0.586 56.733 56.400 -0.422 0.000 0.866 22 E CB -0.063 29.286 29.700 -0.585 0.000 0.916 22 E HN 0.781 nan 8.360 nan 0.000 0.500 23 G N 0.990 109.545 108.800 -0.408 0.000 2.141 23 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.242 23 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.242 23 G C 0.001 174.685 174.900 -0.360 0.000 0.982 23 G CA 0.082 44.967 45.100 -0.358 0.000 0.662 23 G HN 0.309 nan 8.290 nan 0.000 0.527 24 Y N -0.917 119.274 120.300 -0.182 0.000 2.354 24 Y HA 0.572 5.121 4.550 -0.002 0.000 0.322 24 Y C 0.922 176.658 175.900 -0.274 0.000 1.253 24 Y CA -1.426 56.540 58.100 -0.224 0.000 1.272 24 Y CB 0.825 39.223 38.460 -0.103 0.000 1.255 24 Y HN 0.118 nan 8.280 nan 0.000 0.500 25 Y N 1.456 121.809 120.300 0.089 0.000 2.537 25 Y HA 0.153 4.702 4.550 -0.002 0.000 0.339 25 Y C 0.264 176.077 175.900 -0.145 0.000 1.066 25 Y CA 0.184 58.254 58.100 -0.050 0.000 1.357 25 Y CB 0.425 38.873 38.460 -0.020 0.000 1.175 25 Y HN 0.506 nan 8.280 nan 0.000 0.525 26 T N 4.903 119.337 114.554 -0.200 0.000 2.883 26 T HA 0.682 5.031 4.350 -0.002 0.000 0.296 26 T C -1.230 173.203 174.700 -0.446 0.000 1.117 26 T CA -0.730 61.139 62.100 -0.385 0.000 1.006 26 T CB 2.173 70.637 68.868 -0.674 0.000 1.191 26 T HN 0.510 nan 8.240 nan 0.000 0.508 27 I N -0.401 120.086 120.570 -0.139 0.000 3.093 27 I HA 0.569 4.738 4.170 -0.002 0.000 0.308 27 I C 0.616 176.864 176.117 0.219 0.000 1.303 27 I CA 0.290 61.642 61.300 0.086 0.000 0.975 27 I CB 1.656 39.712 38.000 0.093 0.000 1.286 27 I HN 0.905 nan 8.210 nan 0.000 0.459 28 G N 4.585 113.529 108.800 0.240 0.000 2.561 28 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.289 28 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.289 28 G C -0.079 174.910 174.900 0.149 0.000 1.169 28 G CA 0.426 45.623 45.100 0.162 0.000 0.980 28 G HN 0.729 nan 8.290 nan 0.000 0.550 29 I N 2.617 123.222 120.570 0.058 0.000 2.325 29 I HA 0.499 4.668 4.170 -0.002 0.000 0.285 29 I C 1.362 177.562 176.117 0.138 0.000 1.128 29 I CA 0.830 62.080 61.300 -0.084 0.000 1.261 29 I CB 0.369 37.974 38.000 -0.658 0.000 1.529 29 I HN 1.806 nan 8.210 nan 0.000 0.557 30 G N 2.503 111.457 108.800 0.256 0.000 2.198 30 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.260 30 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.260 30 G C 0.191 175.200 174.900 0.182 0.000 1.025 30 G CA -0.010 45.270 45.100 0.300 0.000 0.769 30 G HN 0.727 nan 8.290 nan 0.000 0.507 31 H N -0.270 118.857 119.070 0.094 0.000 3.004 31 H HA 0.483 5.038 4.556 -0.002 0.000 0.267 31 H C 0.791 176.101 175.328 -0.029 0.000 1.165 31 H CA -0.756 55.305 56.048 0.021 0.000 1.450 31 H CB 0.295 30.092 29.762 0.058 0.000 1.488 31 H HN 0.363 nan 8.280 nan 0.000 0.478 32 L N 5.726 126.715 121.223 -0.389 0.000 2.513 32 L HA 0.009 4.348 4.340 -0.002 0.000 0.272 32 L C -0.103 176.596 176.870 -0.284 0.000 1.187 32 L CA 0.578 55.257 54.840 -0.268 0.000 0.895 32 L CB 0.163 42.084 42.059 -0.230 0.000 1.147 32 L HN 0.854 nan 8.230 nan 0.000 0.483 33 L N 3.148 124.312 121.223 -0.098 0.000 2.200 33 L HA 0.233 4.572 4.340 -0.002 0.000 0.200 33 L C 0.827 177.667 176.870 -0.049 0.000 1.072 33 L CA 0.834 55.656 54.840 -0.030 0.000 0.787 33 L CB -0.116 41.968 42.059 0.042 0.000 0.957 33 L HN 0.806 nan 8.230 nan 0.000 0.459 34 T N -1.675 112.855 114.554 -0.041 0.000 2.957 34 T HA 0.192 4.541 4.350 -0.002 0.000 0.336 34 T C -0.370 174.241 174.700 -0.150 0.000 1.462 34 T CA -0.682 61.375 62.100 -0.073 0.000 1.073 34 T CB 1.416 70.278 68.868 -0.011 0.000 1.319 34 T HN 0.014 nan 8.240 nan 0.000 0.485 35 K N 1.565 121.776 120.400 -0.316 0.000 2.487 35 K HA 0.157 4.477 4.320 -0.002 0.000 0.192 35 K C 0.985 177.495 176.600 -0.150 0.000 1.027 35 K CA -0.054 55.873 56.287 -0.601 0.000 1.054 35 K CB 0.233 32.280 32.500 -0.754 0.000 0.824 35 K HN 0.516 nan 8.250 nan 0.000 0.510 36 S N 1.670 117.360 115.700 -0.016 0.000 2.564 36 S HA 0.128 4.597 4.470 -0.002 0.000 0.278 36 S C -1.789 172.934 174.600 0.205 0.000 1.333 36 S CA -1.342 56.901 58.200 0.072 0.000 1.048 36 S CB 0.881 64.104 63.200 0.038 0.000 0.900 36 S HN -0.099 nan 8.310 nan 0.000 0.505 37 P HA 0.080 nan 4.420 nan 0.000 0.233 37 P C 0.204 177.685 177.300 0.301 0.000 1.167 37 P CA 0.335 63.575 63.100 0.232 0.000 0.770 37 P CB -0.028 31.752 31.700 0.134 0.000 0.837 38 S N 0.396 116.199 115.700 0.172 0.000 2.474 38 S HA 0.146 4.615 4.470 -0.002 0.000 0.276 38 S C 1.062 175.589 174.600 -0.123 0.000 1.227 38 S CA -0.680 57.559 58.200 0.063 0.000 1.050 38 S CB 0.020 63.230 63.200 0.016 0.000 0.939 38 S HN -0.116 nan 8.310 nan 0.000 0.490 39 L N 5.851 126.930 121.223 -0.241 0.000 2.265 39 L HA 0.008 4.347 4.340 -0.002 0.000 0.215 39 L C 1.764 178.429 176.870 -0.342 0.000 1.117 39 L CA 1.714 56.200 54.840 -0.591 0.000 0.782 39 L CB -0.648 41.236 42.059 -0.293 0.000 0.914 39 L HN 0.668 nan 8.230 nan 0.000 0.441 40 N N -0.038 118.555 118.700 -0.180 0.000 2.173 40 N HA -0.027 4.712 4.740 -0.002 0.000 0.184 40 N C 1.859 177.305 175.510 -0.106 0.000 1.025 40 N CA 1.355 54.337 53.050 -0.114 0.000 0.852 40 N CB -0.252 38.198 38.487 -0.061 0.000 0.998 40 N HN 0.479 nan 8.380 nan 0.000 0.427 41 A N 1.206 123.970 122.820 -0.093 0.000 1.940 41 A HA -0.067 4.252 4.320 -0.002 0.000 0.219 41 A C 2.343 179.872 177.584 -0.091 0.000 1.176 41 A CA 2.034 54.031 52.037 -0.067 0.000 0.631 41 A CB -0.753 18.226 19.000 -0.034 0.000 0.814 41 A HN 0.329 nan 8.150 nan 0.000 0.446 42 A N -0.438 122.276 122.820 -0.176 0.000 1.902 42 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 42 A C 2.097 179.598 177.584 -0.139 0.000 1.181 42 A CA 1.888 53.809 52.037 -0.193 0.000 0.623 42 A CB -0.379 18.344 19.000 -0.462 0.000 0.818 42 A HN 0.522 nan 8.150 nan 0.000 0.443 43 K N -0.440 119.870 120.400 -0.151 0.000 2.217 43 K HA -0.051 4.268 4.320 -0.002 0.000 0.202 43 K C 2.364 178.932 176.600 -0.053 0.000 1.051 43 K CA 1.108 57.341 56.287 -0.091 0.000 0.952 43 K CB -0.095 32.353 32.500 -0.086 0.000 0.736 43 K HN 0.465 nan 8.250 nan 0.000 0.453 44 S N 0.758 116.426 115.700 -0.053 0.000 2.357 44 S HA -0.116 4.353 4.470 -0.002 0.000 0.221 44 S C 1.779 176.366 174.600 -0.022 0.000 1.031 44 S CA 0.996 59.176 58.200 -0.033 0.000 0.982 44 S CB -0.057 63.123 63.200 -0.033 0.000 0.853 44 S HN 0.166 nan 8.310 nan 0.000 0.458 45 E N 1.018 121.205 120.200 -0.022 0.000 2.110 45 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 45 E C 2.045 178.653 176.600 0.014 0.000 0.988 45 E CA 0.854 57.253 56.400 -0.001 0.000 0.804 45 E CB -0.610 29.090 29.700 -0.000 0.000 0.745 45 E HN 0.503 nan 8.360 nan 0.000 0.458 46 L N 1.580 122.805 121.223 0.004 0.000 2.046 46 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 46 L C 1.512 178.382 176.870 -0.001 0.000 1.077 46 L CA 1.855 56.701 54.840 0.010 0.000 0.747 46 L CB -0.339 41.720 42.059 0.001 0.000 0.896 46 L HN -0.090 nan 8.230 nan 0.000 0.432 47 D N -0.387 120.009 120.400 -0.007 0.000 2.144 47 D HA -0.206 4.433 4.640 -0.002 0.000 0.200 47 D C 2.069 178.366 176.300 -0.005 0.000 0.978 47 D CA 1.242 55.238 54.000 -0.007 0.000 0.833 47 D CB -0.039 40.755 40.800 -0.010 0.000 0.961 47 D HN 0.436 nan 8.370 nan 0.000 0.470 48 K N 0.980 121.379 120.400 -0.002 0.000 2.057 48 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 48 K C 1.990 178.592 176.600 0.003 0.000 1.049 48 K CA 1.410 57.698 56.287 0.001 0.000 0.931 48 K CB -0.027 32.475 32.500 0.003 0.000 0.714 48 K HN 0.005 nan 8.250 nan 0.000 0.440 49 A N 0.923 123.746 122.820 0.006 0.000 1.930 49 A HA -0.078 4.241 4.320 -0.002 0.000 0.217 49 A C 1.939 179.508 177.584 -0.025 0.000 1.175 49 A CA 1.184 53.218 52.037 -0.004 0.000 0.627 49 A CB -0.271 18.728 19.000 -0.002 0.000 0.815 49 A HN 0.330 nan 8.150 nan 0.000 0.443 50 I N -1.651 118.906 120.570 -0.021 0.000 3.228 50 I HA 0.133 4.302 4.170 -0.002 0.000 0.279 50 I C 1.852 177.963 176.117 -0.011 0.000 1.221 50 I CA 1.227 62.515 61.300 -0.020 0.000 1.458 50 I CB -1.221 36.769 38.000 -0.017 0.000 1.105 50 I HN 0.517 nan 8.210 nan 0.000 0.445 51 G N 2.477 111.272 108.800 -0.008 0.000 2.141 51 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.242 51 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.242 51 G C 0.477 175.374 174.900 -0.004 0.000 0.982 51 G CA 0.514 45.611 45.100 -0.005 0.000 0.662 51 G HN 0.567 nan 8.290 nan 0.000 0.527 52 R N -1.449 119.048 120.500 -0.005 0.000 2.831 52 R HA 0.593 4.932 4.340 -0.002 0.000 0.266 52 R C -1.211 175.086 176.300 -0.005 0.000 1.051 52 R CA -0.907 55.191 56.100 -0.004 0.000 0.943 52 R CB 0.360 30.659 30.300 -0.003 0.000 1.228 52 R HN -0.007 nan 8.270 nan 0.000 0.467 53 N N 0.103 118.800 118.700 -0.004 0.000 2.415 53 N HA 0.211 4.950 4.740 -0.002 0.000 0.246 53 N C -0.346 175.162 175.510 -0.004 0.000 1.078 53 N CA -0.276 52.771 53.050 -0.005 0.000 0.942 53 N CB 0.839 39.324 38.487 -0.005 0.000 1.140 53 N HN 0.514 nan 8.380 nan 0.000 0.501 54 C N 1.458 120.756 119.300 -0.005 0.000 2.735 54 C HA 0.254 4.713 4.460 -0.002 0.000 0.271 54 C C 1.032 176.022 174.990 -0.001 0.000 1.281 54 C CA -0.347 58.670 59.018 -0.001 0.000 1.719 54 C CB -1.453 26.287 27.740 0.000 0.000 2.024 54 C HN 0.937 nan 8.230 nan 0.000 0.566 55 N N 0.295 118.991 118.700 -0.006 0.000 2.740 55 N HA -0.143 4.596 4.740 -0.002 0.000 0.248 55 N C 0.757 176.264 175.510 -0.004 0.000 1.062 55 N CA 1.389 54.435 53.050 -0.007 0.000 0.704 55 N CB -1.324 37.161 38.487 -0.002 0.000 0.968 55 N HN 0.900 nan 8.380 nan 0.000 0.547 56 G N -2.662 106.134 108.800 -0.007 0.000 2.168 56 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.263 56 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.263 56 G C -0.034 174.879 174.900 0.023 0.000 0.977 56 G CA 0.544 45.645 45.100 0.002 0.000 0.659 56 G HN 0.964 nan 8.290 nan 0.000 0.533 57 V N 1.388 121.314 119.914 0.020 0.000 2.841 57 V HA 0.783 4.902 4.120 -0.002 0.000 0.310 57 V C 0.286 176.395 176.094 0.025 0.000 1.090 57 V CA -0.390 61.927 62.300 0.030 0.000 0.930 57 V CB 2.062 33.900 31.823 0.025 0.000 1.014 57 V HN 0.767 nan 8.190 nan 0.000 0.425 58 I N 0.741 121.331 120.570 0.033 0.000 3.042 58 I HA 0.864 5.033 4.170 -0.002 0.000 0.310 58 I C 0.232 176.365 176.117 0.026 0.000 1.117 58 I CA -0.606 60.709 61.300 0.025 0.000 1.003 58 I CB 2.512 40.527 38.000 0.025 0.000 1.228 58 I HN 0.667 nan 8.210 nan 0.000 0.443 59 T N -0.547 114.019 114.554 0.020 0.000 2.824 59 T HA 0.297 4.646 4.350 -0.002 0.000 0.277 59 T C 0.836 175.551 174.700 0.024 0.000 0.975 59 T CA -0.385 61.726 62.100 0.020 0.000 0.966 59 T CB 1.589 70.466 68.868 0.014 0.000 1.054 59 T HN 0.882 nan 8.240 nan 0.000 0.533 60 K N 0.384 120.797 120.400 0.023 0.000 2.020 60 K HA -0.220 4.099 4.320 -0.002 0.000 0.212 60 K C 1.776 178.396 176.600 0.033 0.000 1.050 60 K CA 2.302 58.605 56.287 0.027 0.000 0.929 60 K CB -0.554 31.958 32.500 0.020 0.000 0.714 60 K HN 0.725 nan 8.250 nan 0.000 0.443 61 D N 0.166 120.581 120.400 0.025 0.000 2.133 61 D HA -0.191 4.448 4.640 -0.002 0.000 0.192 61 D C 1.716 178.034 176.300 0.030 0.000 1.001 61 D CA 1.790 55.804 54.000 0.023 0.000 0.844 61 D CB 0.050 40.858 40.800 0.013 0.000 0.944 61 D HN 0.351 nan 8.370 nan 0.000 0.447 62 E N -0.172 120.043 120.200 0.025 0.000 2.110 62 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 62 E C 2.103 178.721 176.600 0.030 0.000 0.988 62 E CA 0.882 57.294 56.400 0.019 0.000 0.804 62 E CB -0.082 29.625 29.700 0.011 0.000 0.745 62 E HN 0.282 nan 8.360 nan 0.000 0.458 63 A N 1.147 123.995 122.820 0.046 0.000 1.930 63 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 63 A C 1.883 179.544 177.584 0.127 0.000 1.175 63 A CA 1.261 53.339 52.037 0.068 0.000 0.627 63 A CB -0.250 18.786 19.000 0.059 0.000 0.815 63 A HN 0.126 nan 8.150 nan 0.000 0.443 64 E N -0.604 119.672 120.200 0.127 0.000 2.152 64 E HA -0.140 4.209 4.350 -0.002 0.000 0.192 64 E C 2.026 178.737 176.600 0.184 0.000 0.983 64 E CA 1.141 57.658 56.400 0.196 0.000 0.818 64 E CB -0.030 29.745 29.700 0.124 0.000 0.758 64 E HN 0.675 nan 8.360 nan 0.000 0.467 65 K N 0.932 121.395 120.400 0.105 0.000 2.057 65 K HA -0.121 4.198 4.320 -0.002 0.000 0.206 65 K C 2.003 178.662 176.600 0.099 0.000 1.050 65 K CA 0.809 57.142 56.287 0.077 0.000 0.935 65 K CB -0.009 32.511 32.500 0.035 0.000 0.715 65 K HN 0.067 nan 8.250 nan 0.000 0.439 66 L N 0.312 121.585 121.223 0.083 0.000 2.042 66 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 66 L C 2.443 179.476 176.870 0.272 0.000 1.076 66 L CA 1.563 56.434 54.840 0.053 0.000 0.749 66 L CB -0.499 41.482 42.059 -0.129 0.000 0.893 66 L HN 0.267 nan 8.230 nan 0.000 0.432 67 F N 0.986 121.035 119.950 0.165 0.000 2.075 67 F HA -0.278 4.248 4.527 -0.001 0.000 0.297 67 F C 2.299 178.296 175.800 0.328 0.000 1.113 67 F CA 1.716 59.886 58.000 0.282 0.000 1.218 67 F CB -0.091 39.063 39.000 0.257 0.000 0.984 67 F HN 0.152 nan 8.300 nan 0.000 0.472 68 N N -0.081 118.781 118.700 0.271 0.000 2.061 68 N HA -0.280 4.459 4.740 -0.002 0.000 0.193 68 N C 1.675 177.285 175.510 0.168 0.000 1.030 68 N CA 1.759 54.918 53.050 0.181 0.000 0.856 68 N CB -0.238 38.292 38.487 0.072 0.000 1.023 68 N HN 0.472 nan 8.380 nan 0.000 0.424 69 Q N 0.381 120.277 119.800 0.160 0.000 2.061 69 Q HA -0.163 4.176 4.340 -0.002 0.000 0.204 69 Q C 1.175 177.269 176.000 0.157 0.000 0.984 69 Q CA 1.256 57.138 55.803 0.131 0.000 0.846 69 Q CB 0.021 28.823 28.738 0.107 0.000 0.902 69 Q HN 0.393 nan 8.270 nan 0.000 0.421 70 D N -0.223 120.325 120.400 0.248 0.000 2.144 70 D HA -0.108 4.531 4.640 -0.002 0.000 0.200 70 D C 1.951 178.422 176.300 0.286 0.000 0.978 70 D CA 0.843 55.003 54.000 0.266 0.000 0.833 70 D CB -0.077 40.942 40.800 0.366 0.000 0.961 70 D HN 0.054 nan 8.370 nan 0.000 0.470 71 V N 0.867 120.925 119.914 0.241 0.000 2.358 71 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 71 V C 2.089 178.194 176.094 0.018 0.000 1.047 71 V CA 1.703 64.019 62.300 0.026 0.000 1.035 71 V CB -0.475 31.052 31.823 -0.493 0.000 0.658 71 V HN 0.085 nan 8.190 nan 0.000 0.452 72 D N 0.518 120.950 120.400 0.054 0.000 2.104 72 D HA -0.184 4.455 4.640 -0.002 0.000 0.194 72 D C 2.136 178.453 176.300 0.029 0.000 0.994 72 D CA 1.689 55.715 54.000 0.043 0.000 0.830 72 D CB -0.179 40.658 40.800 0.061 0.000 0.959 72 D HN 0.360 nan 8.370 nan 0.000 0.452 73 A N 0.360 123.208 122.820 0.047 0.000 1.933 73 A HA 0.000 4.319 4.320 -0.002 0.000 0.218 73 A C 2.346 179.939 177.584 0.016 0.000 1.175 73 A CA 2.264 54.318 52.037 0.028 0.000 0.628 73 A CB -1.089 17.934 19.000 0.038 0.000 0.814 73 A HN 0.342 nan 8.150 nan 0.000 0.444 74 A N -0.446 122.402 122.820 0.046 0.000 1.858 74 A HA -0.037 4.282 4.320 -0.002 0.000 0.216 74 A C 2.236 179.810 177.584 -0.018 0.000 1.190 74 A CA 1.916 53.978 52.037 0.042 0.000 0.617 74 A CB -1.138 17.943 19.000 0.136 0.000 0.827 74 A HN 0.443 nan 8.150 nan 0.000 0.443 75 V N 0.081 119.972 119.914 -0.038 0.000 2.287 75 V HA -0.317 3.802 4.120 -0.002 0.000 0.248 75 V C 2.653 178.667 176.094 -0.133 0.000 1.053 75 V CA 2.421 64.653 62.300 -0.113 0.000 1.027 75 V CB -0.899 30.870 31.823 -0.089 0.000 0.646 75 V HN 0.522 nan 8.190 nan 0.000 0.447 76 R N 0.021 120.477 120.500 -0.073 0.000 2.096 76 R HA -0.104 4.235 4.340 -0.002 0.000 0.235 76 R C 2.480 178.740 176.300 -0.067 0.000 1.127 76 R CA 1.383 57.445 56.100 -0.064 0.000 0.968 76 R CB -0.798 29.482 30.300 -0.032 0.000 0.861 76 R HN 0.617 nan 8.270 nan 0.000 0.440 77 G N 1.159 109.926 108.800 -0.055 0.000 2.418 77 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.217 77 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.217 77 G C 1.433 176.293 174.900 -0.067 0.000 1.158 77 G CA 0.593 45.664 45.100 -0.049 0.000 0.771 77 G HN 0.164 nan 8.290 nan 0.000 0.545 78 I N 0.561 121.070 120.570 -0.103 0.000 2.163 78 I HA -0.189 3.980 4.170 -0.002 0.000 0.243 78 I C 2.607 178.637 176.117 -0.146 0.000 1.085 78 I CA 0.930 62.148 61.300 -0.135 0.000 1.347 78 I CB -0.181 37.669 38.000 -0.251 0.000 1.044 78 I HN 0.130 nan 8.210 nan 0.000 0.408 79 L N -0.255 120.861 121.223 -0.179 0.000 2.275 79 L HA -0.136 4.204 4.340 -0.002 0.000 0.215 79 L C 2.459 179.287 176.870 -0.070 0.000 1.119 79 L CA 1.035 55.792 54.840 -0.138 0.000 0.790 79 L CB -0.533 41.441 42.059 -0.141 0.000 0.919 79 L HN 0.162 nan 8.230 nan 0.000 0.443 80 R N -0.631 119.835 120.500 -0.057 0.000 2.254 80 R HA 0.067 4.406 4.340 -0.002 0.000 0.195 80 R C 0.708 176.993 176.300 -0.025 0.000 0.957 80 R CA -0.087 55.992 56.100 -0.034 0.000 1.024 80 R CB 0.109 30.391 30.300 -0.030 0.000 0.952 80 R HN 0.224 nan 8.270 nan 0.000 0.484 81 N N 0.752 119.435 118.700 -0.028 0.000 2.434 81 N HA 0.087 4.826 4.740 -0.002 0.000 0.272 81 N C 0.494 176.000 175.510 -0.007 0.000 1.040 81 N CA 0.141 53.182 53.050 -0.015 0.000 0.956 81 N CB 1.714 40.193 38.487 -0.014 0.000 1.108 81 N HN 0.017 nan 8.380 nan 0.000 0.481 82 A N 5.925 128.745 122.820 -0.001 0.000 1.849 82 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 82 A C 1.900 179.492 177.584 0.013 0.000 1.202 82 A CA 1.679 53.720 52.037 0.006 0.000 0.629 82 A CB -0.486 18.517 19.000 0.006 0.000 0.834 82 A HN 0.859 nan 8.150 nan 0.000 0.447 83 K N -0.144 120.264 120.400 0.013 0.000 2.074 83 K HA -0.151 4.168 4.320 -0.002 0.000 0.209 83 K C 2.003 178.620 176.600 0.029 0.000 1.048 83 K CA 1.604 57.902 56.287 0.019 0.000 0.926 83 K CB -0.693 31.818 32.500 0.018 0.000 0.713 83 K HN 0.522 nan 8.250 nan 0.000 0.444 84 L N 1.318 122.556 121.223 0.026 0.000 2.027 84 L HA -0.129 4.211 4.340 -0.002 0.000 0.206 84 L C 2.872 179.783 176.870 0.069 0.000 1.074 84 L CA 1.331 56.195 54.840 0.039 0.000 0.745 84 L CB -0.500 41.568 42.059 0.014 0.000 0.898 84 L HN 0.238 nan 8.230 nan 0.000 0.433 85 K N 0.466 120.890 120.400 0.039 0.000 2.103 85 K HA -0.201 4.118 4.320 -0.002 0.000 0.207 85 K C 2.110 178.775 176.600 0.109 0.000 1.048 85 K CA 1.316 57.639 56.287 0.061 0.000 0.930 85 K CB -0.055 32.455 32.500 0.016 0.000 0.716 85 K HN 0.273 nan 8.250 nan 0.000 0.444 86 A N 0.692 123.556 122.820 0.073 0.000 1.883 86 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 86 A C 2.221 179.856 177.584 0.085 0.000 1.186 86 A CA 1.838 53.915 52.037 0.067 0.000 0.624 86 A CB -0.693 18.331 19.000 0.040 0.000 0.822 86 A HN 0.172 nan 8.150 nan 0.000 0.444 87 V N -1.571 118.400 119.914 0.094 0.000 2.261 87 V HA -0.302 3.817 4.120 -0.002 0.000 0.246 87 V C 2.325 178.506 176.094 0.145 0.000 1.047 87 V CA 2.138 64.499 62.300 0.102 0.000 1.015 87 V CB -1.246 30.630 31.823 0.087 0.000 0.642 87 V HN 0.660 nan 8.190 nan 0.000 0.446 88 Y N 1.538 121.868 120.300 0.049 0.000 2.069 88 Y HA -0.321 4.227 4.550 -0.003 0.000 0.278 88 Y C 2.480 178.409 175.900 0.048 0.000 1.175 88 Y CA 2.303 60.434 58.100 0.052 0.000 1.134 88 Y CB -0.357 38.125 38.460 0.037 0.000 0.965 88 Y HN 0.313 nan 8.280 nan 0.000 0.498 89 D N -0.890 119.654 120.400 0.241 0.000 2.178 89 D HA -0.163 4.476 4.640 -0.002 0.000 0.201 89 D C 2.335 178.664 176.300 0.049 0.000 0.980 89 D CA 1.617 55.696 54.000 0.132 0.000 0.842 89 D CB -0.500 40.373 40.800 0.122 0.000 0.948 89 D HN 0.488 nan 8.370 nan 0.000 0.472 90 S N -0.605 115.127 115.700 0.055 0.000 2.522 90 S HA 0.020 4.489 4.470 -0.002 0.000 0.227 90 S C 0.986 175.615 174.600 0.048 0.000 0.986 90 S CA -0.092 58.135 58.200 0.046 0.000 0.929 90 S CB -0.124 63.106 63.200 0.049 0.000 0.769 90 S HN 0.082 nan 8.310 nan 0.000 0.529 91 L N 2.213 123.434 121.223 -0.003 0.000 2.387 91 L HA 0.451 4.790 4.340 -0.002 0.000 0.266 91 L C 0.240 177.064 176.870 -0.076 0.000 1.059 91 L CA -1.052 53.789 54.840 0.002 0.000 0.801 91 L CB 0.764 42.797 42.059 -0.044 0.000 1.223 91 L HN 0.297 nan 8.230 nan 0.000 0.456 92 D N 0.238 120.599 120.400 -0.064 0.000 2.371 92 D HA 0.212 4.851 4.640 -0.002 0.000 0.242 92 D C 0.912 177.107 176.300 -0.175 0.000 1.218 92 D CA 0.008 53.944 54.000 -0.107 0.000 0.945 92 D CB 0.889 41.626 40.800 -0.105 0.000 1.137 92 D HN 0.554 nan 8.370 nan 0.000 0.464 93 A N 0.426 123.157 122.820 -0.149 0.000 1.908 93 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 93 A C 2.161 179.620 177.584 -0.209 0.000 1.181 93 A CA 1.615 53.565 52.037 -0.144 0.000 0.627 93 A CB -1.044 17.921 19.000 -0.058 0.000 0.818 93 A HN 0.446 nan 8.150 nan 0.000 0.445 94 V N -0.069 119.656 119.914 -0.316 0.000 2.307 94 V HA -0.245 3.874 4.120 -0.002 0.000 0.245 94 V C 2.583 178.347 176.094 -0.551 0.000 1.045 94 V CA 2.121 64.068 62.300 -0.588 0.000 1.024 94 V CB -0.855 30.466 31.823 -0.836 0.000 0.651 94 V HN 0.529 nan 8.190 nan 0.000 0.449 95 R N -0.087 120.160 120.500 -0.422 0.000 2.105 95 R HA -0.149 4.190 4.340 -0.002 0.000 0.239 95 R C 2.514 178.668 176.300 -0.244 0.000 1.135 95 R CA 1.442 57.343 56.100 -0.332 0.000 0.967 95 R CB -0.406 29.784 30.300 -0.183 0.000 0.861 95 R HN 0.462 nan 8.270 nan 0.000 0.442 96 R N 0.034 120.380 120.500 -0.258 0.000 2.117 96 R HA -0.158 4.181 4.340 -0.002 0.000 0.243 96 R C 2.417 178.650 176.300 -0.111 0.000 1.143 96 R CA 1.640 57.575 56.100 -0.275 0.000 0.968 96 R CB -0.495 29.502 30.300 -0.506 0.000 0.863 96 R HN 0.286 nan 8.270 nan 0.000 0.444 97 C N -0.177 119.017 119.300 -0.178 0.000 2.413 97 C HA -0.112 4.347 4.460 -0.002 0.000 0.276 97 C C 2.917 177.799 174.990 -0.180 0.000 1.248 97 C CA 0.794 59.738 59.018 -0.123 0.000 1.742 97 C CB -0.987 26.717 27.740 -0.059 0.000 2.017 97 C HN 0.615 nan 8.230 nan 0.000 0.481 98 A N -0.059 122.522 122.820 -0.397 0.000 1.902 98 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 98 A C 2.032 179.433 177.584 -0.305 0.000 1.181 98 A CA 1.701 53.378 52.037 -0.601 0.000 0.623 98 A CB -0.659 17.431 19.000 -1.517 0.000 0.818 98 A HN 0.492 nan 8.150 nan 0.000 0.443 99 L N -0.063 121.144 121.223 -0.027 0.000 2.083 99 L HA -0.082 4.257 4.340 -0.002 0.000 0.209 99 L C 2.231 179.179 176.870 0.131 0.000 1.083 99 L CA 1.564 56.553 54.840 0.248 0.000 0.752 99 L CB -0.372 41.889 42.059 0.336 0.000 0.899 99 L HN 0.449 nan 8.230 nan 0.000 0.433 100 I N -0.577 120.054 120.570 0.102 0.000 2.226 100 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 100 I C 2.366 178.526 176.117 0.071 0.000 1.100 100 I CA 1.276 62.625 61.300 0.080 0.000 1.374 100 I CB -0.598 37.430 38.000 0.046 0.000 1.057 100 I HN 0.428 nan 8.210 nan 0.000 0.413 101 N N 1.480 120.197 118.700 0.029 0.000 2.036 101 N HA -0.223 4.516 4.740 -0.002 0.000 0.195 101 N C 1.977 177.573 175.510 0.144 0.000 1.037 101 N CA 1.902 54.990 53.050 0.064 0.000 0.855 101 N CB -0.164 38.348 38.487 0.042 0.000 1.033 101 N HN 0.265 nan 8.380 nan 0.000 0.423 102 M N 0.077 119.719 119.600 0.069 0.000 2.106 102 M HA -0.168 4.311 4.480 -0.002 0.000 0.259 102 M C 2.235 178.516 176.300 -0.032 0.000 1.068 102 M CA 1.290 56.551 55.300 -0.064 0.000 1.100 102 M CB -0.292 32.161 32.600 -0.244 0.000 1.351 102 M HN -0.023 nan 8.290 nan 0.000 0.404 103 V N -0.294 119.636 119.914 0.027 0.000 2.358 103 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 103 V C 2.092 178.247 176.094 0.101 0.000 1.047 103 V CA 1.810 64.132 62.300 0.036 0.000 1.035 103 V CB -0.805 31.035 31.823 0.029 0.000 0.658 103 V HN 0.374 nan 8.190 nan 0.000 0.452 104 F N 0.509 120.463 119.950 0.006 0.000 2.134 104 F HA -0.202 4.324 4.527 -0.002 0.000 0.299 104 F C 2.546 178.379 175.800 0.055 0.000 1.097 104 F CA 2.236 60.260 58.000 0.040 0.000 1.264 104 F CB -0.132 38.909 39.000 0.067 0.000 1.001 104 F HN 0.101 nan 8.300 nan 0.000 0.479 105 Q N 0.038 120.025 119.800 0.312 0.000 2.049 105 Q HA -0.178 4.161 4.340 -0.002 0.000 0.198 105 Q C 1.922 177.975 176.000 0.088 0.000 0.971 105 Q CA 1.864 57.801 55.803 0.224 0.000 0.833 105 Q CB -0.078 28.834 28.738 0.290 0.000 0.896 105 Q HN 0.601 nan 8.270 nan 0.000 0.434 106 M N -1.664 117.953 119.600 0.029 0.000 2.412 106 M HA 0.359 4.839 4.480 -0.002 0.000 0.315 106 M C 0.235 176.526 176.300 -0.015 0.000 1.092 106 M CA 0.459 55.762 55.300 0.006 0.000 0.974 106 M CB 1.075 33.651 32.600 -0.040 0.000 1.437 106 M HN 0.137 nan 8.290 nan 0.000 0.524 107 G N 1.837 110.618 108.800 -0.031 0.000 2.881 107 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.681 107 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.681 107 G C 0.021 174.905 174.900 -0.026 0.000 1.567 107 G CA 0.239 45.318 45.100 -0.035 0.000 1.013 107 G HN 0.654 nan 8.290 nan 0.000 0.580 108 E N -0.375 119.811 120.200 -0.022 0.000 2.070 108 E HA -0.193 4.156 4.350 -0.002 0.000 0.197 108 E C 2.732 179.330 176.600 -0.003 0.000 1.004 108 E CA 2.211 58.602 56.400 -0.016 0.000 0.805 108 E CB -0.192 29.498 29.700 -0.016 0.000 0.744 108 E HN 0.665 nan 8.360 nan 0.000 0.451 109 T N -0.373 114.183 114.554 0.003 0.000 2.708 109 T HA -0.145 4.204 4.350 -0.002 0.000 0.266 109 T C 1.741 176.467 174.700 0.043 0.000 1.037 109 T CA 1.235 63.346 62.100 0.018 0.000 1.146 109 T CB -0.721 68.154 68.868 0.012 0.000 0.865 109 T HN 0.399 nan 8.240 nan 0.000 0.435 110 G N 1.119 109.946 108.800 0.045 0.000 2.446 110 G HA2 -0.198 3.762 3.960 -0.002 0.000 0.217 110 G HA3 -0.198 3.762 3.960 -0.002 0.000 0.217 110 G C 1.710 176.701 174.900 0.152 0.000 1.168 110 G CA 1.073 46.231 45.100 0.096 0.000 0.771 110 G HN 0.448 nan 8.290 nan 0.000 0.551 111 V N 1.526 121.448 119.914 0.013 0.000 2.358 111 V HA -0.067 4.052 4.120 -0.002 0.000 0.246 111 V C 3.298 179.440 176.094 0.079 0.000 1.047 111 V CA 1.799 64.054 62.300 -0.074 0.000 1.035 111 V CB -0.841 30.877 31.823 -0.175 0.000 0.658 111 V HN 0.469 nan 8.190 nan 0.000 0.452 112 A N 0.702 123.559 122.820 0.062 0.000 2.076 112 A HA -0.087 4.232 4.320 -0.002 0.000 0.220 112 A C 2.278 179.922 177.584 0.100 0.000 1.160 112 A CA 1.647 53.724 52.037 0.066 0.000 0.653 112 A CB -0.944 18.076 19.000 0.034 0.000 0.801 112 A HN 0.560 nan 8.150 nan 0.000 0.455 113 G N -1.696 107.191 108.800 0.146 0.000 2.598 113 G HA2 0.015 3.974 3.960 -0.002 0.000 0.215 113 G HA3 0.015 3.974 3.960 -0.002 0.000 0.215 113 G C 0.616 175.573 174.900 0.095 0.000 1.131 113 G CA 0.035 45.195 45.100 0.099 0.000 0.785 113 G HN 0.495 nan 8.290 nan 0.000 0.539 114 F N 2.187 122.112 119.950 -0.043 0.000 2.783 114 F HA 0.142 4.667 4.527 -0.003 0.000 0.338 114 F C 2.065 177.838 175.800 -0.044 0.000 1.178 114 F CA -0.525 57.447 58.000 -0.046 0.000 1.343 114 F CB -0.272 38.682 39.000 -0.077 0.000 1.496 114 F HN -0.045 nan 8.300 nan 0.000 0.583 115 T N -0.229 114.362 114.554 0.063 0.000 2.565 115 T HA -0.309 4.040 4.350 -0.002 0.000 0.265 115 T C 1.957 176.667 174.700 0.018 0.000 1.082 115 T CA 1.997 64.114 62.100 0.028 0.000 1.173 115 T CB -0.168 68.700 68.868 0.000 0.000 0.864 115 T HN 0.397 nan 8.240 nan 0.000 0.425 116 N N 1.064 119.766 118.700 0.003 0.000 2.084 116 N HA -0.054 4.685 4.740 -0.002 0.000 0.190 116 N C 2.250 177.762 175.510 0.003 0.000 1.030 116 N CA 1.373 54.420 53.050 -0.005 0.000 0.849 116 N CB -0.718 37.758 38.487 -0.017 0.000 1.012 116 N HN 0.341 nan 8.380 nan 0.000 0.423 117 S N 1.671 117.393 115.700 0.036 0.000 2.359 117 S HA -0.025 4.444 4.470 -0.002 0.000 0.224 117 S C 2.206 176.788 174.600 -0.030 0.000 1.035 117 S CA 0.734 58.950 58.200 0.027 0.000 1.018 117 S CB -0.435 62.825 63.200 0.101 0.000 0.876 117 S HN 0.249 nan 8.310 nan 0.000 0.448 118 L N 0.970 122.187 121.223 -0.010 0.000 2.042 118 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 118 L C 2.834 179.683 176.870 -0.035 0.000 1.076 118 L CA 1.405 56.225 54.840 -0.033 0.000 0.749 118 L CB -0.527 41.534 42.059 0.002 0.000 0.893 118 L HN 0.260 nan 8.230 nan 0.000 0.432 119 R N 0.223 120.707 120.500 -0.027 0.000 2.083 119 R HA -0.190 4.149 4.340 -0.002 0.000 0.237 119 R C 2.385 178.646 176.300 -0.065 0.000 1.137 119 R CA 1.832 57.910 56.100 -0.037 0.000 0.951 119 R CB -0.191 30.091 30.300 -0.030 0.000 0.851 119 R HN 0.306 nan 8.270 nan 0.000 0.434 120 M N 0.293 119.852 119.600 -0.068 0.000 2.117 120 M HA -0.183 4.296 4.480 -0.002 0.000 0.262 120 M C 2.259 178.474 176.300 -0.141 0.000 1.065 120 M CA 1.561 56.801 55.300 -0.101 0.000 1.114 120 M CB -0.279 32.278 32.600 -0.072 0.000 1.361 120 M HN 0.157 nan 8.290 nan 0.000 0.408 121 L N -0.298 120.867 121.223 -0.097 0.000 2.046 121 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 121 L C 2.723 179.541 176.870 -0.086 0.000 1.077 121 L CA 1.401 56.214 54.840 -0.045 0.000 0.747 121 L CB -0.739 41.297 42.059 -0.039 0.000 0.896 121 L HN 0.402 nan 8.230 nan 0.000 0.432 122 Q N -0.041 119.719 119.800 -0.066 0.000 2.135 122 Q HA -0.260 4.079 4.340 -0.002 0.000 0.204 122 Q C 1.996 177.922 176.000 -0.123 0.000 0.981 122 Q CA 1.583 57.353 55.803 -0.055 0.000 0.856 122 Q CB 0.023 28.744 28.738 -0.030 0.000 0.902 122 Q HN 0.590 nan 8.270 nan 0.000 0.425 123 Q N -0.089 119.607 119.800 -0.172 0.000 2.482 123 Q HA -0.015 4.324 4.340 -0.002 0.000 0.209 123 Q C -0.353 175.417 176.000 -0.383 0.000 0.961 123 Q CA 0.228 55.901 55.803 -0.217 0.000 0.945 123 Q CB 0.278 28.909 28.738 -0.179 0.000 1.012 123 Q HN 0.184 nan 8.270 nan 0.000 0.515 124 K N 0.146 120.160 120.400 -0.643 0.000 3.129 124 K HA -0.209 4.110 4.320 -0.002 0.000 0.273 124 K C -0.625 175.165 176.600 -1.350 0.000 1.123 124 K CA 0.564 56.010 56.287 -1.401 0.000 0.800 124 K CB -1.356 30.592 32.500 -0.920 0.000 1.238 124 K HN 0.270 nan 8.250 nan 0.000 0.492 125 R N 0.420 120.465 120.500 -0.759 0.000 3.570 125 R HA 0.097 4.437 4.340 -0.002 0.000 0.233 125 R C 0.743 176.930 176.300 -0.188 0.000 1.492 125 R CA -0.336 55.515 56.100 -0.416 0.000 1.504 125 R CB -0.219 29.945 30.300 -0.226 0.000 1.314 125 R HN 0.283 nan 8.270 nan 0.000 0.687 126 W N 0.691 121.992 121.300 0.000 0.000 2.317 126 W HA -0.233 4.427 4.660 -0.000 0.000 0.318 126 W C 1.191 177.723 176.519 0.021 0.000 1.227 126 W CA 0.637 57.991 57.345 0.016 0.000 1.269 126 W CB -0.127 29.351 29.460 0.030 0.000 1.155 126 W HN 0.376 nan 8.180 nan 0.000 0.484 127 D N 0.112 120.647 120.400 0.226 0.000 2.117 127 D HA -0.162 4.477 4.640 -0.002 0.000 0.197 127 D C 1.792 178.144 176.300 0.087 0.000 0.987 127 D CA 1.718 55.799 54.000 0.135 0.000 0.829 127 D CB -0.346 40.511 40.800 0.094 0.000 0.961 127 D HN 0.178 nan 8.370 nan 0.000 0.460 128 E N 0.499 120.731 120.200 0.054 0.000 2.072 128 E HA 0.004 4.354 4.350 -0.002 0.000 0.190 128 E C 2.007 178.626 176.600 0.032 0.000 0.982 128 E CA 1.068 57.482 56.400 0.023 0.000 0.803 128 E CB -0.381 29.312 29.700 -0.013 0.000 0.755 128 E HN 0.239 nan 8.360 nan 0.000 0.453 129 A N 1.216 124.063 122.820 0.046 0.000 1.933 129 A HA -0.061 4.258 4.320 -0.002 0.000 0.218 129 A C 2.368 179.999 177.584 0.078 0.000 1.175 129 A CA 1.735 53.797 52.037 0.042 0.000 0.628 129 A CB -0.826 18.193 19.000 0.032 0.000 0.814 129 A HN 0.279 nan 8.150 nan 0.000 0.444 130 A N -0.599 122.291 122.820 0.117 0.000 1.902 130 A HA -0.023 4.296 4.320 -0.002 0.000 0.217 130 A C 2.230 179.860 177.584 0.076 0.000 1.181 130 A CA 1.819 53.937 52.037 0.134 0.000 0.623 130 A CB -0.901 18.184 19.000 0.142 0.000 0.818 130 A HN 0.378 nan 8.150 nan 0.000 0.443 131 V N 1.040 120.980 119.914 0.043 0.000 2.358 131 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 131 V C 2.480 178.572 176.094 -0.004 0.000 1.047 131 V CA 2.078 64.378 62.300 -0.001 0.000 1.035 131 V CB -0.852 30.972 31.823 0.000 0.000 0.658 131 V HN 0.748 nan 8.190 nan 0.000 0.452 132 N N 0.129 118.844 118.700 0.026 0.000 2.188 132 N HA -0.104 4.635 4.740 -0.002 0.000 0.184 132 N C 1.893 177.458 175.510 0.092 0.000 1.018 132 N CA 1.179 54.249 53.050 0.034 0.000 0.858 132 N CB -0.021 38.486 38.487 0.033 0.000 0.989 132 N HN 0.421 nan 8.380 nan 0.000 0.426 133 L N 0.870 122.189 121.223 0.160 0.000 2.131 133 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 133 L C 2.475 179.550 176.870 0.343 0.000 1.092 133 L CA 1.138 56.187 54.840 0.348 0.000 0.759 133 L CB -0.347 41.959 42.059 0.412 0.000 0.903 133 L HN 0.172 nan 8.230 nan 0.000 0.435 134 A N -0.460 122.375 122.820 0.026 0.000 2.119 134 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 134 A C 1.330 178.755 177.584 -0.264 0.000 1.153 134 A CA 0.770 52.547 52.037 -0.433 0.000 0.692 134 A CB -0.259 18.215 19.000 -0.877 0.000 0.799 134 A HN 0.280 nan 8.150 nan 0.000 0.458 135 K N 1.765 122.136 120.400 -0.047 0.000 2.502 135 K HA 0.237 4.556 4.320 -0.002 0.000 0.244 135 K C -0.626 176.013 176.600 0.064 0.000 1.249 135 K CA 0.182 56.470 56.287 0.002 0.000 1.193 135 K CB -0.126 32.365 32.500 -0.015 0.000 1.674 135 K HN 0.497 nan 8.250 nan 0.000 0.302 136 S N -1.191 114.611 115.700 0.170 0.000 2.579 136 S HA 0.294 4.763 4.470 -0.002 0.000 0.272 136 S C 0.599 175.361 174.600 0.270 0.000 1.141 136 S CA -1.183 57.143 58.200 0.210 0.000 0.843 136 S CB 2.110 65.573 63.200 0.437 0.000 1.122 136 S HN 0.452 nan 8.310 nan 0.000 0.468 137 R N -0.082 120.551 120.500 0.222 0.000 2.091 137 R HA -0.153 4.186 4.340 -0.002 0.000 0.238 137 R C 1.882 178.365 176.300 0.306 0.000 1.136 137 R CA 2.153 58.382 56.100 0.214 0.000 0.959 137 R CB -0.553 29.845 30.300 0.165 0.000 0.856 137 R HN 0.807 nan 8.270 nan 0.000 0.437 138 W N 0.765 122.196 121.300 0.218 0.000 2.290 138 W HA -0.346 4.314 4.660 -0.000 0.000 0.323 138 W C 1.936 178.585 176.519 0.216 0.000 1.260 138 W CA 2.243 59.730 57.345 0.236 0.000 1.266 138 W CB -1.001 28.669 29.460 0.350 0.000 1.149 138 W HN 0.246 nan 8.180 nan 0.000 0.482 139 Y N 1.405 121.763 120.300 0.096 0.000 2.200 139 Y HA -0.216 4.334 4.550 -0.001 0.000 0.290 139 Y C 2.212 178.044 175.900 -0.114 0.000 1.137 139 Y CA 2.688 60.663 58.100 -0.208 0.000 1.163 139 Y CB -0.955 37.480 38.460 -0.042 0.000 0.988 139 Y HN 0.044 nan 8.280 nan 0.000 0.518 140 N N -0.654 118.121 118.700 0.125 0.000 2.244 140 N HA -0.176 4.563 4.740 -0.002 0.000 0.183 140 N C 1.665 177.141 175.510 -0.056 0.000 1.016 140 N CA 1.312 54.381 53.050 0.032 0.000 0.866 140 N CB -0.040 38.512 38.487 0.108 0.000 0.980 140 N HN 0.352 nan 8.380 nan 0.000 0.430 141 Q N -0.436 119.348 119.800 -0.027 0.000 2.062 141 Q HA 0.038 4.377 4.340 -0.002 0.000 0.196 141 Q C 0.539 176.479 176.000 -0.101 0.000 0.967 141 Q CA 1.156 56.938 55.803 -0.036 0.000 0.832 141 Q CB -0.258 28.500 28.738 0.033 0.000 0.899 141 Q HN 0.415 nan 8.270 nan 0.000 0.442 142 T N -1.436 113.009 114.554 -0.180 0.000 3.401 142 T HA 0.307 4.656 4.350 -0.002 0.000 0.341 142 T C -2.325 172.138 174.700 -0.395 0.000 1.674 142 T CA -1.609 60.360 62.100 -0.218 0.000 1.600 142 T CB 1.357 70.143 68.868 -0.138 0.000 0.974 142 T HN -0.091 nan 8.240 nan 0.000 0.672 143 P HA -0.111 nan 4.420 nan 0.000 0.216 143 P C 1.067 178.071 177.300 -0.494 0.000 1.150 143 P CA 1.164 63.856 63.100 -0.680 0.000 0.837 143 P CB 0.099 31.400 31.700 -0.666 0.000 0.786 144 N N -0.530 117.988 118.700 -0.303 0.000 2.171 144 N HA -0.101 4.638 4.740 -0.002 0.000 0.184 144 N C 2.101 177.495 175.510 -0.193 0.000 1.021 144 N CA 0.487 53.408 53.050 -0.214 0.000 0.854 144 N CB -0.335 38.060 38.487 -0.152 0.000 0.994 144 N HN 0.077 nan 8.380 nan 0.000 0.426 145 R N 1.371 121.766 120.500 -0.175 0.000 2.070 145 R HA -0.048 4.291 4.340 -0.002 0.000 0.233 145 R C 2.181 178.390 176.300 -0.151 0.000 1.137 145 R CA 1.445 57.485 56.100 -0.100 0.000 0.945 145 R CB -0.309 29.982 30.300 -0.014 0.000 0.845 145 R HN 0.150 nan 8.270 nan 0.000 0.430 146 A N 1.291 123.860 122.820 -0.418 0.000 1.917 146 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 146 A C 2.077 179.515 177.584 -0.244 0.000 1.182 146 A CA 1.884 53.481 52.037 -0.733 0.000 0.633 146 A CB -0.454 17.709 19.000 -1.395 0.000 0.819 146 A HN 0.420 nan 8.150 nan 0.000 0.448 147 K N -0.858 119.448 120.400 -0.156 0.000 2.097 147 K HA -0.089 4.230 4.320 -0.002 0.000 0.205 147 K C 2.308 178.906 176.600 -0.003 0.000 1.050 147 K CA 1.240 57.531 56.287 0.007 0.000 0.938 147 K CB -0.148 32.337 32.500 -0.025 0.000 0.718 147 K HN 0.434 nan 8.250 nan 0.000 0.442 148 R N 0.213 120.667 120.500 -0.077 0.000 2.096 148 R HA -0.096 4.243 4.340 -0.002 0.000 0.235 148 R C 2.223 178.559 176.300 0.060 0.000 1.127 148 R CA 1.182 57.202 56.100 -0.133 0.000 0.968 148 R CB -0.318 29.716 30.300 -0.444 0.000 0.861 148 R HN 0.018 nan 8.270 nan 0.000 0.440 149 V N 1.202 121.216 119.914 0.165 0.000 2.379 149 V HA -0.192 3.927 4.120 -0.002 0.000 0.245 149 V C 2.232 178.457 176.094 0.219 0.000 1.044 149 V CA 1.521 63.958 62.300 0.228 0.000 1.036 149 V CB -0.333 31.746 31.823 0.427 0.000 0.664 149 V HN 0.233 nan 8.190 nan 0.000 0.453 150 I N 0.183 120.948 120.570 0.325 0.000 2.163 150 I HA -0.263 3.906 4.170 -0.002 0.000 0.243 150 I C 2.560 178.813 176.117 0.228 0.000 1.085 150 I CA 1.969 63.489 61.300 0.368 0.000 1.347 150 I CB -0.611 37.574 38.000 0.309 0.000 1.044 150 I HN 0.304 nan 8.210 nan 0.000 0.408 151 T N -0.156 114.474 114.554 0.126 0.000 2.788 151 T HA -0.174 4.175 4.350 -0.002 0.000 0.268 151 T C 1.874 176.584 174.700 0.016 0.000 1.044 151 T CA 1.974 64.114 62.100 0.066 0.000 1.139 151 T CB -0.396 68.492 68.868 0.032 0.000 0.867 151 T HN 0.388 nan 8.240 nan 0.000 0.454 152 T N 1.441 115.987 114.554 -0.013 0.000 2.720 152 T HA -0.041 4.308 4.350 -0.002 0.000 0.268 152 T C 1.568 176.121 174.700 -0.245 0.000 1.037 152 T CA 1.150 63.152 62.100 -0.163 0.000 1.144 152 T CB -0.514 68.243 68.868 -0.184 0.000 0.864 152 T HN 0.411 nan 8.240 nan 0.000 0.444 153 F N 0.626 120.522 119.950 -0.090 0.000 2.293 153 F HA 0.107 4.634 4.527 -0.001 0.000 0.297 153 F C 2.768 178.447 175.800 -0.202 0.000 1.089 153 F CA 0.484 58.400 58.000 -0.139 0.000 1.377 153 F CB -0.040 38.977 39.000 0.027 0.000 1.051 153 F HN -0.063 nan 8.300 nan 0.000 0.511 154 R N 0.219 120.788 120.500 0.115 0.000 2.066 154 R HA -0.150 4.189 4.340 -0.002 0.000 0.232 154 R C 2.308 178.543 176.300 -0.109 0.000 1.131 154 R CA 2.102 58.244 56.100 0.069 0.000 0.955 154 R CB -0.487 29.878 30.300 0.108 0.000 0.851 154 R HN 0.339 nan 8.270 nan 0.000 0.432 155 T N -4.116 110.354 114.554 -0.141 0.000 3.031 155 T HA 0.145 4.494 4.350 -0.002 0.000 0.254 155 T C 1.339 175.859 174.700 -0.300 0.000 1.060 155 T CA 0.759 62.752 62.100 -0.178 0.000 1.135 155 T CB 0.396 69.206 68.868 -0.097 0.000 0.896 155 T HN 0.424 nan 8.240 nan 0.000 0.472 156 G N 1.632 110.204 108.800 -0.381 0.000 2.143 156 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.248 156 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.248 156 G C 0.235 174.914 174.900 -0.369 0.000 0.991 156 G CA 0.768 45.610 45.100 -0.430 0.000 0.689 156 G HN 1.272 nan 8.290 nan 0.000 0.522 157 T N -4.570 109.798 114.554 -0.310 0.000 2.888 157 T HA 0.588 4.938 4.350 -0.002 0.000 0.288 157 T C 0.348 174.922 174.700 -0.210 0.000 1.063 157 T CA -0.520 61.439 62.100 -0.236 0.000 1.010 157 T CB 1.352 70.177 68.868 -0.071 0.000 1.214 157 T HN 0.307 nan 8.240 nan 0.000 0.533 158 W N 0.414 121.713 121.300 -0.003 0.000 3.325 158 W HA 0.238 4.898 4.660 -0.001 0.000 0.370 158 W C 0.839 177.415 176.519 0.095 0.000 1.169 158 W CA -0.598 56.778 57.345 0.051 0.000 1.874 158 W CB -0.002 29.466 29.460 0.015 0.000 1.076 158 W HN 0.738 nan 8.180 nan 0.000 0.684 159 D N 1.055 121.592 120.400 0.228 0.000 2.133 159 D HA -0.262 4.377 4.640 -0.002 0.000 0.192 159 D C 2.241 178.617 176.300 0.128 0.000 1.001 159 D CA 2.006 56.095 54.000 0.149 0.000 0.844 159 D CB -0.745 40.097 40.800 0.071 0.000 0.944 159 D HN 0.194 nan 8.370 nan 0.000 0.447 160 A N -0.572 122.314 122.820 0.109 0.000 2.125 160 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 160 A C 1.436 178.908 177.584 -0.187 0.000 1.156 160 A CA 0.979 52.978 52.037 -0.063 0.000 0.671 160 A CB -0.645 18.265 19.000 -0.150 0.000 0.794 160 A HN 0.330 nan 8.150 nan 0.000 0.459 161 Y N -1.206 119.156 120.300 0.104 0.000 2.467 161 Y HA 0.199 4.748 4.550 -0.002 0.000 0.250 161 Y C 1.845 177.765 175.900 0.034 0.000 1.155 161 Y CA 0.220 58.363 58.100 0.071 0.000 1.249 161 Y CB 0.393 38.914 38.460 0.102 0.000 1.146 161 Y HN 0.163 nan 8.280 nan 0.000 0.524 162 K N -0.053 120.443 120.400 0.160 0.000 2.459 162 K HA -0.034 4.286 4.320 -0.002 0.000 0.193 162 K C 1.074 177.703 176.600 0.048 0.000 1.030 162 K CA 0.311 56.656 56.287 0.097 0.000 1.026 162 K CB 0.107 32.667 32.500 0.100 0.000 0.809 162 K HN 0.233 nan 8.250 nan 0.000 0.504 163 N N 0.488 119.209 118.700 0.035 0.000 2.051 163 N HA -0.073 4.666 4.740 -0.002 0.000 0.192 163 N C 0.427 175.940 175.510 0.005 0.000 1.049 163 N CA 0.855 53.909 53.050 0.007 0.000 0.845 163 N CB -0.113 38.364 38.487 -0.018 0.000 1.031 163 N HN -0.066 nan 8.380 nan 0.000 0.425 164 L N 0.000 121.229 121.223 0.011 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.848 54.840 0.013 0.000 0.813 164 L CB 0.000 42.070 42.059 0.019 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502