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 112l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKPELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI 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 0.000 175.742 176.300 -0.930 0.000 1.140 1 M CA 0.000 54.781 55.300 -0.866 0.000 0.988 1 M CB 0.000 31.731 32.600 -1.448 0.000 1.302 2 N N 2.509 120.791 118.700 -0.698 0.000 2.902 2 N HA 0.525 5.264 4.740 -0.001 0.000 0.268 2 N C 0.017 175.368 175.510 -0.266 0.000 1.450 2 N CA -0.780 52.058 53.050 -0.353 0.000 0.819 2 N CB 0.375 38.816 38.487 -0.077 0.000 1.540 2 N HN 0.610 nan 8.380 nan 0.000 0.545 3 I N -0.342 120.188 120.570 -0.066 0.000 2.194 3 I HA -0.083 4.086 4.170 -0.001 0.000 0.246 3 I C 1.181 177.161 176.117 -0.228 0.000 1.093 3 I CA 1.502 62.713 61.300 -0.149 0.000 1.355 3 I CB -0.479 37.400 38.000 -0.201 0.000 1.046 3 I HN 0.596 nan 8.210 nan 0.000 0.413 4 F N 0.957 120.831 119.950 -0.126 0.000 2.075 4 F HA -0.183 4.343 4.527 -0.001 0.000 0.297 4 F C 2.523 178.362 175.800 0.063 0.000 1.113 4 F CA 1.942 59.908 58.000 -0.056 0.000 1.218 4 F CB -0.837 38.090 39.000 -0.121 0.000 0.984 4 F HN 0.107 nan 8.300 nan 0.000 0.472 5 E N -0.225 120.036 120.200 0.103 0.000 2.150 5 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 5 E C 2.176 178.719 176.600 -0.095 0.000 0.985 5 E CA 1.057 57.451 56.400 -0.010 0.000 0.814 5 E CB -0.250 29.370 29.700 -0.133 0.000 0.752 5 E HN 0.443 nan 8.360 nan 0.000 0.466 6 M N 0.645 120.115 119.600 -0.216 0.000 2.077 6 M HA -0.155 4.324 4.480 -0.001 0.000 0.261 6 M C 2.067 178.288 176.300 -0.132 0.000 1.070 6 M CA 1.482 56.573 55.300 -0.348 0.000 1.125 6 M CB 0.031 32.369 32.600 -0.437 0.000 1.339 6 M HN 0.127 nan 8.290 nan 0.000 0.409 7 L N -0.100 121.073 121.223 -0.084 0.000 2.141 7 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 7 L C 2.604 179.421 176.870 -0.089 0.000 1.094 7 L CA 1.054 55.837 54.840 -0.096 0.000 0.763 7 L CB -0.578 41.359 42.059 -0.203 0.000 0.908 7 L HN 0.347 nan 8.230 nan 0.000 0.437 8 R N 0.711 121.193 120.500 -0.029 0.000 2.115 8 R HA -0.122 4.217 4.340 -0.001 0.000 0.230 8 R C 1.976 178.248 176.300 -0.045 0.000 1.111 8 R CA 1.520 57.556 56.100 -0.106 0.000 0.976 8 R CB -0.363 29.929 30.300 -0.013 0.000 0.870 8 R HN 0.293 nan 8.270 nan 0.000 0.445 9 I N 0.165 120.747 120.570 0.021 0.000 2.406 9 I HA -0.161 4.009 4.170 -0.001 0.000 0.249 9 I C 1.275 177.442 176.117 0.082 0.000 1.122 9 I CA 1.152 62.494 61.300 0.070 0.000 1.431 9 I CB -0.163 37.941 38.000 0.173 0.000 1.087 9 I HN 0.165 nan 8.210 nan 0.000 0.424 10 D N 0.469 120.936 120.400 0.113 0.000 2.183 10 D HA -0.112 4.527 4.640 -0.001 0.000 0.203 10 D C 1.966 178.308 176.300 0.070 0.000 0.969 10 D CA 1.053 55.123 54.000 0.115 0.000 0.842 10 D CB 0.053 40.955 40.800 0.170 0.000 0.957 10 D HN 0.338 nan 8.370 nan 0.000 0.484 11 E N -0.051 120.165 120.200 0.027 0.000 2.389 11 E HA 0.231 4.581 4.350 -0.001 0.000 0.199 11 E C 1.360 177.957 176.600 -0.004 0.000 0.978 11 E CA 0.406 56.834 56.400 0.046 0.000 0.912 11 E CB 0.966 30.696 29.700 0.050 0.000 0.907 11 E HN 0.162 nan 8.360 nan 0.000 0.494 12 G N 1.847 110.615 108.800 -0.053 0.000 2.750 12 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.228 12 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.228 12 G C -0.829 174.007 174.900 -0.108 0.000 1.367 12 G CA -0.051 44.999 45.100 -0.083 0.000 0.871 12 G HN 0.201 nan 8.290 nan 0.000 0.560 13 L N -0.285 120.870 121.223 -0.112 0.000 2.476 13 L HA 0.867 5.206 4.340 -0.001 0.000 0.269 13 L C -0.195 176.616 176.870 -0.099 0.000 0.965 13 L CA -0.627 54.159 54.840 -0.090 0.000 0.845 13 L CB 1.792 43.806 42.059 -0.074 0.000 1.259 13 L HN 0.816 nan 8.230 nan 0.000 0.403 14 R N 5.532 125.993 120.500 -0.065 0.000 2.538 14 R HA 0.479 4.818 4.340 -0.001 0.000 0.292 14 R C -0.140 176.198 176.300 0.064 0.000 1.008 14 R CA -0.715 55.346 56.100 -0.065 0.000 0.896 14 R CB 1.898 32.021 30.300 -0.295 0.000 1.187 14 R HN 0.718 nan 8.270 nan 0.000 0.440 15 L N 1.486 122.737 121.223 0.047 0.000 2.611 15 L HA 0.178 4.517 4.340 -0.001 0.000 0.229 15 L C 0.347 177.269 176.870 0.087 0.000 1.137 15 L CA 0.400 55.278 54.840 0.064 0.000 0.901 15 L CB -0.232 41.848 42.059 0.035 0.000 1.098 15 L HN 0.353 nan 8.230 nan 0.000 0.456 16 K N 0.573 121.048 120.400 0.124 0.000 2.426 16 K HA 0.444 4.763 4.320 -0.001 0.000 0.251 16 K C -0.393 176.336 176.600 0.215 0.000 0.941 16 K CA -0.592 55.773 56.287 0.129 0.000 0.808 16 K CB 1.610 34.165 32.500 0.092 0.000 1.265 16 K HN -0.109 nan 8.250 nan 0.000 0.432 17 I N 5.156 125.822 120.570 0.160 0.000 2.826 17 I HA -0.032 4.137 4.170 -0.001 0.000 0.295 17 I C -0.147 176.133 176.117 0.271 0.000 1.213 17 I CA 0.572 61.972 61.300 0.166 0.000 1.436 17 I CB -0.349 37.690 38.000 0.065 0.000 1.348 17 I HN 0.644 nan 8.210 nan 0.000 0.570 18 Y N 4.503 124.905 120.300 0.170 0.000 2.677 18 Y HA 0.654 5.203 4.550 -0.001 0.000 0.334 18 Y C -1.095 174.899 175.900 0.156 0.000 1.154 18 Y CA -1.632 56.554 58.100 0.144 0.000 1.070 18 Y CB 0.944 39.454 38.460 0.084 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.475 19 K N 2.051 122.538 120.400 0.145 0.000 2.159 19 K HA 0.223 4.542 4.320 -0.001 0.000 0.266 19 K C -0.920 175.710 176.600 0.051 0.000 0.975 19 K CA -0.830 55.421 56.287 -0.060 0.000 0.865 19 K CB 1.335 33.770 32.500 -0.108 0.000 1.087 19 K HN 0.868 nan 8.250 nan 0.000 0.446 20 D N 0.566 120.921 120.400 -0.075 0.000 2.398 20 D HA -0.076 4.563 4.640 -0.001 0.000 0.264 20 D C 1.152 177.460 176.300 0.014 0.000 1.263 20 D CA -0.142 53.895 54.000 0.061 0.000 1.037 20 D CB 0.098 40.927 40.800 0.048 0.000 1.101 20 D HN 0.571 nan 8.370 nan 0.000 0.551 21 T N -3.024 111.550 114.554 0.035 0.000 2.929 21 T HA -0.134 4.216 4.350 -0.001 0.000 0.271 21 T C 1.087 175.732 174.700 -0.092 0.000 1.085 21 T CA 0.935 63.030 62.100 -0.009 0.000 1.125 21 T CB -0.210 68.671 68.868 0.022 0.000 0.874 21 T HN 0.389 nan 8.240 nan 0.000 0.494 22 E N 0.760 120.847 120.200 -0.190 0.000 2.474 22 E HA 0.247 4.597 4.350 -0.001 0.000 0.194 22 E C 1.617 177.863 176.600 -0.590 0.000 1.041 22 E CA 0.594 56.768 56.400 -0.376 0.000 0.874 22 E CB 0.259 29.650 29.700 -0.515 0.000 0.914 22 E HN 0.743 nan 8.360 nan 0.000 0.498 23 G N 1.067 109.592 108.800 -0.458 0.000 2.141 23 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.231 23 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.231 23 G C -0.258 174.367 174.900 -0.458 0.000 0.984 23 G CA -0.106 44.749 45.100 -0.409 0.000 0.660 23 G HN 0.112 nan 8.290 nan 0.000 0.525 24 Y N -0.341 119.835 120.300 -0.205 0.000 2.335 24 Y HA 0.641 5.190 4.550 -0.001 0.000 0.323 24 Y C 0.772 176.494 175.900 -0.297 0.000 1.224 24 Y CA -2.026 55.920 58.100 -0.257 0.000 1.241 24 Y CB 0.376 38.756 38.460 -0.134 0.000 1.235 24 Y HN 0.144 nan 8.280 nan 0.000 0.492 25 Y N 1.223 121.574 120.300 0.084 0.000 2.650 25 Y HA 0.241 4.790 4.550 -0.001 0.000 0.331 25 Y C 0.571 176.387 175.900 -0.139 0.000 1.165 25 Y CA 0.129 58.198 58.100 -0.052 0.000 1.473 25 Y CB -0.110 38.339 38.460 -0.018 0.000 1.224 25 Y HN 0.494 nan 8.280 nan 0.000 0.533 26 T N 4.629 119.080 114.554 -0.171 0.000 2.883 26 T HA 0.721 5.070 4.350 -0.001 0.000 0.296 26 T C -1.162 173.347 174.700 -0.317 0.000 1.117 26 T CA -0.729 61.169 62.100 -0.336 0.000 1.006 26 T CB 2.129 70.604 68.868 -0.655 0.000 1.191 26 T HN 0.497 nan 8.240 nan 0.000 0.508 27 I N -0.361 120.212 120.570 0.004 0.000 3.102 27 I HA 0.579 4.748 4.170 -0.001 0.000 0.310 27 I C 0.629 176.939 176.117 0.322 0.000 1.246 27 I CA 0.248 61.683 61.300 0.226 0.000 0.979 27 I CB 1.657 39.755 38.000 0.163 0.000 1.267 27 I HN 0.912 nan 8.210 nan 0.000 0.451 28 G N 4.482 113.452 108.800 0.282 0.000 2.583 28 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.292 28 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.292 28 G C -0.056 174.945 174.900 0.167 0.000 1.203 28 G CA 0.401 45.609 45.100 0.180 0.000 0.987 28 G HN 0.718 nan 8.290 nan 0.000 0.554 29 I N 2.714 123.338 120.570 0.092 0.000 2.234 29 I HA 0.469 4.638 4.170 -0.001 0.000 0.287 29 I C 1.467 177.710 176.117 0.209 0.000 1.131 29 I CA 0.992 62.263 61.300 -0.049 0.000 1.335 29 I CB 0.116 37.746 38.000 -0.617 0.000 1.511 29 I HN 1.765 nan 8.210 nan 0.000 0.588 30 G N 2.431 111.426 108.800 0.326 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 0.216 175.288 174.900 0.286 0.000 1.010 30 G CA -0.023 45.315 45.100 0.395 0.000 0.736 30 G HN 0.708 nan 8.290 nan 0.000 0.513 31 H N -0.211 118.962 119.070 0.171 0.000 3.004 31 H HA 0.517 5.072 4.556 -0.001 0.000 0.267 31 H C 0.751 176.082 175.328 0.005 0.000 1.165 31 H CA -0.772 55.317 56.048 0.069 0.000 1.450 31 H CB 0.269 30.090 29.762 0.100 0.000 1.488 31 H HN 0.366 nan 8.280 nan 0.000 0.478 32 L N 5.502 126.485 121.223 -0.400 0.000 2.513 32 L HA 0.013 4.352 4.340 -0.001 0.000 0.272 32 L C -0.069 176.612 176.870 -0.315 0.000 1.187 32 L CA 0.569 55.236 54.840 -0.287 0.000 0.895 32 L CB 0.254 42.170 42.059 -0.238 0.000 1.147 32 L HN 0.855 nan 8.230 nan 0.000 0.483 33 L N 3.066 124.225 121.223 -0.106 0.000 2.221 33 L HA 0.252 4.592 4.340 -0.001 0.000 0.202 33 L C 0.756 177.601 176.870 -0.042 0.000 1.074 33 L CA 0.735 55.559 54.840 -0.026 0.000 0.795 33 L CB 0.006 42.099 42.059 0.056 0.000 0.960 33 L HN 0.799 nan 8.230 nan 0.000 0.458 34 T N -1.682 112.853 114.554 -0.032 0.000 2.977 34 T HA 0.184 4.534 4.350 -0.001 0.000 0.345 34 T C -0.394 174.228 174.700 -0.130 0.000 1.562 34 T CA -0.661 61.404 62.100 -0.059 0.000 1.090 34 T CB 1.361 70.239 68.868 0.015 0.000 1.383 34 T HN 0.020 nan 8.240 nan 0.000 0.484 35 K N 1.325 121.557 120.400 -0.280 0.000 2.426 35 K HA 0.166 4.485 4.320 -0.001 0.000 0.193 35 K C 1.072 177.617 176.600 -0.092 0.000 1.028 35 K CA -0.020 55.964 56.287 -0.505 0.000 1.047 35 K CB 0.259 32.340 32.500 -0.699 0.000 0.821 35 K HN 0.512 nan 8.250 nan 0.000 0.513 36 S N 1.854 117.556 115.700 0.005 0.000 2.576 36 S HA 0.102 4.571 4.470 -0.001 0.000 0.276 36 S C -1.732 172.987 174.600 0.199 0.000 1.339 36 S CA -1.278 56.972 58.200 0.083 0.000 1.039 36 S CB 0.865 64.101 63.200 0.061 0.000 0.902 36 S HN -0.125 nan 8.310 nan 0.000 0.516 37 P HA 0.048 nan 4.420 nan 0.000 0.223 37 P C 0.370 177.872 177.300 0.337 0.000 1.151 37 P CA 0.473 63.695 63.100 0.203 0.000 0.787 37 P CB -0.088 31.679 31.700 0.112 0.000 0.788 38 S N 0.052 115.885 115.700 0.222 0.000 2.523 38 S HA 0.128 4.597 4.470 -0.001 0.000 0.275 38 S C 1.037 175.638 174.600 0.002 0.000 1.281 38 S CA -0.654 57.626 58.200 0.133 0.000 1.050 38 S CB 0.071 63.302 63.200 0.052 0.000 0.937 38 S HN -0.129 nan 8.310 nan 0.000 0.492 39 L N 5.304 126.439 121.223 -0.146 0.000 2.456 39 L HA 0.121 4.461 4.340 -0.001 0.000 0.224 39 L C 1.583 178.289 176.870 -0.274 0.000 1.148 39 L CA 1.551 56.094 54.840 -0.495 0.000 0.825 39 L CB -0.571 41.301 42.059 -0.313 0.000 0.937 39 L HN 0.661 nan 8.230 nan 0.000 0.450 40 N N -0.729 117.893 118.700 -0.130 0.000 2.424 40 N HA 0.106 4.845 4.740 -0.001 0.000 0.178 40 N C 1.603 177.076 175.510 -0.062 0.000 1.060 40 N CA 0.940 53.943 53.050 -0.079 0.000 0.901 40 N CB 0.277 38.740 38.487 -0.040 0.000 0.979 40 N HN 0.458 nan 8.380 nan 0.000 0.451 41 A N 0.154 122.940 122.820 -0.057 0.000 2.081 41 A HA 0.353 4.672 4.320 -0.001 0.000 0.214 41 A C 2.131 179.684 177.584 -0.053 0.000 1.158 41 A CA 0.956 52.974 52.037 -0.032 0.000 0.724 41 A CB -0.047 18.955 19.000 0.004 0.000 0.826 41 A HN 0.221 nan 8.150 nan 0.000 0.463 42 A N 0.107 122.850 122.820 -0.129 0.000 1.935 42 A HA 0.047 4.366 4.320 -0.001 0.000 0.214 42 A C 2.016 179.527 177.584 -0.122 0.000 1.178 42 A CA 1.483 53.425 52.037 -0.158 0.000 0.640 42 A CB -0.276 18.469 19.000 -0.425 0.000 0.825 42 A HN 0.410 nan 8.150 nan 0.000 0.447 43 K N -0.223 120.094 120.400 -0.138 0.000 2.063 43 K HA -0.095 4.224 4.320 -0.001 0.000 0.208 43 K C -0.894 175.679 176.600 -0.045 0.000 1.048 43 K CA 1.827 58.062 56.287 -0.086 0.000 0.928 43 K CB -0.743 31.708 32.500 -0.082 0.000 0.713 43 K HN 0.373 nan 8.250 nan 0.000 0.442 44 P HA -0.143 nan 4.420 nan 0.000 0.216 44 P C 0.740 178.034 177.300 -0.011 0.000 1.153 44 P CA 1.191 64.278 63.100 -0.022 0.000 0.848 44 P CB 0.108 31.796 31.700 -0.020 0.000 0.787 45 E N -0.346 119.849 120.200 -0.009 0.000 2.077 45 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 45 E C 1.987 178.602 176.600 0.026 0.000 0.989 45 E CA 0.823 57.229 56.400 0.010 0.000 0.800 45 E CB -1.031 28.677 29.700 0.013 0.000 0.746 45 E HN 0.167 nan 8.360 nan 0.000 0.452 46 L N 1.845 123.078 121.223 0.017 0.000 2.046 46 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 46 L C 1.542 178.418 176.870 0.010 0.000 1.077 46 L CA 1.914 56.768 54.840 0.023 0.000 0.747 46 L CB -0.433 41.634 42.059 0.013 0.000 0.896 46 L HN -0.090 nan 8.230 nan 0.000 0.432 47 D N -0.427 119.973 120.400 0.001 0.000 2.144 47 D HA -0.208 4.432 4.640 -0.001 0.000 0.200 47 D C 2.108 178.408 176.300 0.001 0.000 0.978 47 D CA 1.322 55.321 54.000 -0.001 0.000 0.833 47 D CB -0.039 40.758 40.800 -0.005 0.000 0.961 47 D HN 0.429 nan 8.370 nan 0.000 0.470 48 K N 0.771 121.173 120.400 0.004 0.000 2.097 48 K HA -0.045 4.274 4.320 -0.001 0.000 0.205 48 K C 1.940 178.545 176.600 0.008 0.000 1.050 48 K CA 1.164 57.454 56.287 0.006 0.000 0.938 48 K CB 0.032 32.537 32.500 0.009 0.000 0.718 48 K HN 0.001 nan 8.250 nan 0.000 0.442 49 A N 0.951 123.778 122.820 0.012 0.000 1.930 49 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 49 A C 1.894 179.465 177.584 -0.023 0.000 1.175 49 A CA 1.066 53.103 52.037 -0.000 0.000 0.627 49 A CB -0.244 18.759 19.000 0.004 0.000 0.815 49 A HN 0.299 nan 8.150 nan 0.000 0.443 50 I N -1.650 118.910 120.570 -0.017 0.000 3.035 50 I HA 0.136 4.306 4.170 -0.001 0.000 0.271 50 I C 1.796 177.909 176.117 -0.007 0.000 1.190 50 I CA 1.281 62.572 61.300 -0.015 0.000 1.472 50 I CB -1.310 36.684 38.000 -0.010 0.000 1.116 50 I HN 0.515 nan 8.210 nan 0.000 0.443 51 G N 2.645 111.443 108.800 -0.004 0.000 2.132 51 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.228 51 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.228 51 G C 0.374 175.273 174.900 -0.002 0.000 1.000 51 G CA 0.418 45.516 45.100 -0.002 0.000 0.693 51 G HN 0.601 nan 8.290 nan 0.000 0.515 52 R N -1.948 118.551 120.500 -0.002 0.000 2.733 52 R HA 0.530 4.870 4.340 -0.001 0.000 0.272 52 R C -1.066 175.233 176.300 -0.002 0.000 1.029 52 R CA -0.902 55.197 56.100 -0.001 0.000 0.888 52 R CB 0.188 30.488 30.300 -0.000 0.000 1.251 52 R HN 0.015 nan 8.270 nan 0.000 0.464 53 N N 0.475 119.174 118.700 -0.002 0.000 2.402 53 N HA 0.052 4.791 4.740 -0.001 0.000 0.259 53 N C 0.449 175.959 175.510 -0.002 0.000 1.167 53 N CA 0.291 53.340 53.050 -0.003 0.000 0.949 53 N CB 1.238 39.724 38.487 -0.003 0.000 1.212 53 N HN 0.676 nan 8.380 nan 0.000 0.493 54 T N -0.154 114.399 114.554 -0.002 0.000 3.014 54 T HA 0.086 4.435 4.350 -0.001 0.000 0.250 54 T C 0.766 175.467 174.700 0.001 0.000 1.060 54 T CA -0.205 61.895 62.100 0.001 0.000 1.040 54 T CB -0.020 68.850 68.868 0.004 0.000 0.971 54 T HN 0.457 nan 8.240 nan 0.000 0.497 55 N N 1.189 119.886 118.700 -0.004 0.000 2.735 55 N HA -0.167 4.573 4.740 -0.001 0.000 0.248 55 N C 1.002 176.510 175.510 -0.002 0.000 1.083 55 N CA 1.348 54.395 53.050 -0.005 0.000 0.703 55 N CB -1.649 36.837 38.487 -0.002 0.000 1.005 55 N HN 1.105 nan 8.380 nan 0.000 0.550 56 G N -2.897 105.901 108.800 -0.004 0.000 2.168 56 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.263 56 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.263 56 G C -0.003 174.913 174.900 0.026 0.000 0.977 56 G CA 0.617 45.719 45.100 0.004 0.000 0.659 56 G HN 0.768 nan 8.290 nan 0.000 0.533 57 V N 1.416 121.345 119.914 0.024 0.000 2.735 57 V HA 0.806 4.926 4.120 -0.001 0.000 0.310 57 V C 0.410 176.521 176.094 0.028 0.000 1.061 57 V CA -0.356 61.963 62.300 0.032 0.000 0.913 57 V CB 1.963 33.802 31.823 0.026 0.000 1.005 57 V HN 0.735 nan 8.190 nan 0.000 0.428 58 I N 0.698 121.288 120.570 0.035 0.000 3.145 58 I HA 0.878 5.047 4.170 -0.001 0.000 0.313 58 I C 0.192 176.325 176.117 0.026 0.000 1.122 58 I CA -0.643 60.673 61.300 0.028 0.000 0.987 58 I CB 2.477 40.495 38.000 0.030 0.000 1.236 58 I HN 0.655 nan 8.210 nan 0.000 0.453 59 T N -1.185 113.381 114.554 0.021 0.000 2.862 59 T HA 0.313 4.662 4.350 -0.001 0.000 0.276 59 T C 0.768 175.481 174.700 0.023 0.000 0.974 59 T CA -0.426 61.685 62.100 0.019 0.000 0.966 59 T CB 1.634 70.511 68.868 0.014 0.000 1.072 59 T HN 0.891 nan 8.240 nan 0.000 0.538 60 K N 0.000 120.412 120.400 0.019 0.000 2.057 60 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 60 K C 1.530 178.149 176.600 0.031 0.000 1.049 60 K CA 1.768 58.069 56.287 0.022 0.000 0.931 60 K CB -0.317 32.192 32.500 0.014 0.000 0.714 60 K HN 0.596 nan 8.250 nan 0.000 0.440 61 D N 0.774 121.189 120.400 0.024 0.000 2.123 61 D HA -0.155 4.484 4.640 -0.001 0.000 0.196 61 D C 1.708 178.028 176.300 0.033 0.000 0.992 61 D CA 1.250 55.265 54.000 0.026 0.000 0.833 61 D CB -0.060 40.749 40.800 0.015 0.000 0.954 61 D HN 0.360 nan 8.370 nan 0.000 0.455 62 E N 0.355 120.571 120.200 0.027 0.000 2.110 62 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 62 E C 2.083 178.704 176.600 0.036 0.000 0.988 62 E CA 0.929 57.343 56.400 0.023 0.000 0.804 62 E CB -0.026 29.683 29.700 0.014 0.000 0.745 62 E HN 0.194 nan 8.360 nan 0.000 0.458 63 A N 1.275 124.124 122.820 0.049 0.000 1.902 63 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 63 A C 1.897 179.560 177.584 0.131 0.000 1.181 63 A CA 1.510 53.590 52.037 0.072 0.000 0.623 63 A CB -0.367 18.669 19.000 0.060 0.000 0.818 63 A HN 0.155 nan 8.150 nan 0.000 0.443 64 E N -0.757 119.521 120.200 0.131 0.000 2.208 64 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 64 E C 2.018 178.736 176.600 0.197 0.000 0.988 64 E CA 1.195 57.720 56.400 0.209 0.000 0.828 64 E CB -0.045 29.738 29.700 0.139 0.000 0.763 64 E HN 0.668 nan 8.360 nan 0.000 0.478 65 K N 0.979 121.448 120.400 0.114 0.000 2.057 65 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 65 K C 1.961 178.620 176.600 0.100 0.000 1.050 65 K CA 0.814 57.151 56.287 0.082 0.000 0.935 65 K CB 0.015 32.538 32.500 0.039 0.000 0.715 65 K HN 0.044 nan 8.250 nan 0.000 0.439 66 L N 0.123 121.395 121.223 0.082 0.000 2.046 66 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 66 L C 2.381 179.400 176.870 0.249 0.000 1.077 66 L CA 0.914 55.776 54.840 0.037 0.000 0.747 66 L CB -0.550 41.406 42.059 -0.173 0.000 0.896 66 L HN 0.208 nan 8.230 nan 0.000 0.432 67 F N 1.632 121.676 119.950 0.156 0.000 2.095 67 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 67 F C 2.467 178.452 175.800 0.308 0.000 1.104 67 F CA 1.508 59.669 58.000 0.267 0.000 1.232 67 F CB -0.599 38.546 39.000 0.242 0.000 0.987 67 F HN 0.126 nan 8.300 nan 0.000 0.475 68 N N 0.476 119.317 118.700 0.234 0.000 2.104 68 N HA -0.199 4.540 4.740 -0.001 0.000 0.190 68 N C 1.847 177.439 175.510 0.138 0.000 1.024 68 N CA 1.575 54.725 53.050 0.166 0.000 0.853 68 N CB -0.558 37.980 38.487 0.085 0.000 1.008 68 N HN 0.527 nan 8.380 nan 0.000 0.424 69 Q N 0.344 120.224 119.800 0.134 0.000 2.084 69 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 69 Q C 1.106 177.181 176.000 0.124 0.000 0.978 69 Q CA 1.102 56.968 55.803 0.106 0.000 0.844 69 Q CB 0.006 28.795 28.738 0.086 0.000 0.898 69 Q HN 0.319 nan 8.270 nan 0.000 0.426 70 D N -0.160 120.362 120.400 0.203 0.000 2.144 70 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 70 D C 1.932 178.365 176.300 0.221 0.000 0.978 70 D CA 0.805 54.936 54.000 0.220 0.000 0.833 70 D CB -0.035 40.969 40.800 0.340 0.000 0.961 70 D HN 0.048 nan 8.370 nan 0.000 0.470 71 V N 0.913 120.919 119.914 0.154 0.000 2.307 71 V HA -0.217 3.903 4.120 -0.001 0.000 0.245 71 V C 2.131 178.210 176.094 -0.024 0.000 1.045 71 V CA 1.746 64.020 62.300 -0.042 0.000 1.024 71 V CB -0.460 31.016 31.823 -0.578 0.000 0.651 71 V HN 0.082 nan 8.190 nan 0.000 0.449 72 D N 0.496 120.905 120.400 0.015 0.000 2.104 72 D HA -0.193 4.447 4.640 -0.001 0.000 0.194 72 D C 2.116 178.420 176.300 0.007 0.000 0.994 72 D CA 1.789 55.802 54.000 0.021 0.000 0.830 72 D CB -0.195 40.632 40.800 0.046 0.000 0.959 72 D HN 0.359 nan 8.370 nan 0.000 0.452 73 A N 0.358 123.190 122.820 0.020 0.000 1.933 73 A HA 0.015 4.335 4.320 -0.001 0.000 0.218 73 A C 2.369 179.944 177.584 -0.015 0.000 1.175 73 A CA 2.318 54.356 52.037 0.002 0.000 0.628 73 A CB -1.086 17.918 19.000 0.007 0.000 0.814 73 A HN 0.340 nan 8.150 nan 0.000 0.444 74 A N -0.403 122.420 122.820 0.005 0.000 1.865 74 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 74 A C 2.245 179.797 177.584 -0.054 0.000 1.191 74 A CA 1.945 53.983 52.037 0.002 0.000 0.623 74 A CB -1.122 17.932 19.000 0.089 0.000 0.826 74 A HN 0.433 nan 8.150 nan 0.000 0.444 75 V N 0.044 119.915 119.914 -0.072 0.000 2.252 75 V HA -0.324 3.795 4.120 -0.001 0.000 0.249 75 V C 2.643 178.632 176.094 -0.175 0.000 1.056 75 V CA 2.451 64.658 62.300 -0.155 0.000 1.022 75 V CB -0.897 30.860 31.823 -0.110 0.000 0.641 75 V HN 0.533 nan 8.190 nan 0.000 0.445 76 R N 0.023 120.464 120.500 -0.099 0.000 2.120 76 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 76 R C 2.444 178.696 176.300 -0.081 0.000 1.123 76 R CA 1.358 57.410 56.100 -0.080 0.000 0.975 76 R CB -0.752 29.522 30.300 -0.043 0.000 0.866 76 R HN 0.627 nan 8.270 nan 0.000 0.446 77 G N 1.047 109.802 108.800 -0.075 0.000 2.404 77 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.215 77 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.215 77 G C 1.427 176.276 174.900 -0.085 0.000 1.174 77 G CA 0.444 45.504 45.100 -0.066 0.000 0.780 77 G HN 0.144 nan 8.290 nan 0.000 0.537 78 I N 0.611 121.106 120.570 -0.125 0.000 2.151 78 I HA -0.188 3.981 4.170 -0.001 0.000 0.243 78 I C 2.585 178.607 176.117 -0.158 0.000 1.080 78 I CA 0.942 62.148 61.300 -0.157 0.000 1.339 78 I CB -0.144 37.679 38.000 -0.294 0.000 1.039 78 I HN 0.120 nan 8.210 nan 0.000 0.409 79 L N -0.318 120.790 121.223 -0.193 0.000 2.275 79 L HA -0.111 4.228 4.340 -0.001 0.000 0.215 79 L C 2.349 179.178 176.870 -0.068 0.000 1.119 79 L CA 0.929 55.688 54.840 -0.135 0.000 0.790 79 L CB -0.487 41.492 42.059 -0.133 0.000 0.919 79 L HN 0.150 nan 8.230 nan 0.000 0.443 80 R N -0.468 119.995 120.500 -0.060 0.000 2.300 80 R HA 0.077 4.416 4.340 -0.001 0.000 0.199 80 R C 0.594 176.877 176.300 -0.028 0.000 0.920 80 R CA -0.147 55.931 56.100 -0.036 0.000 1.046 80 R CB 0.109 30.389 30.300 -0.034 0.000 0.984 80 R HN 0.244 nan 8.270 nan 0.000 0.493 81 N N 0.521 119.202 118.700 -0.032 0.000 2.434 81 N HA 0.076 4.815 4.740 -0.001 0.000 0.272 81 N C 0.340 175.846 175.510 -0.007 0.000 1.040 81 N CA 0.102 53.140 53.050 -0.019 0.000 0.956 81 N CB 1.777 40.251 38.487 -0.022 0.000 1.108 81 N HN 0.021 nan 8.380 nan 0.000 0.481 82 A N 4.116 126.934 122.820 -0.002 0.000 2.066 82 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 82 A C 1.854 179.444 177.584 0.010 0.000 1.157 82 A CA 1.251 53.291 52.037 0.004 0.000 0.670 82 A CB 0.051 19.053 19.000 0.003 0.000 0.804 82 A HN 0.682 nan 8.150 nan 0.000 0.453 83 K N -0.622 119.784 120.400 0.011 0.000 2.211 83 K HA 0.287 4.606 4.320 -0.001 0.000 0.201 83 K C 1.582 178.197 176.600 0.025 0.000 1.052 83 K CA 0.531 56.828 56.287 0.017 0.000 0.973 83 K CB -0.089 32.422 32.500 0.017 0.000 0.766 83 K HN 0.452 nan 8.250 nan 0.000 0.466 84 L N 0.193 121.430 121.223 0.022 0.000 2.202 84 L HA 0.050 4.389 4.340 -0.001 0.000 0.205 84 L C 2.300 179.210 176.870 0.067 0.000 1.083 84 L CA 0.664 55.526 54.840 0.037 0.000 0.790 84 L CB -0.242 41.824 42.059 0.011 0.000 0.942 84 L HN 0.093 nan 8.230 nan 0.000 0.452 85 K N 0.871 121.295 120.400 0.041 0.000 2.044 85 K HA -0.175 4.144 4.320 -0.001 0.000 0.210 85 K C -0.588 176.078 176.600 0.110 0.000 1.049 85 K CA 1.718 58.042 56.287 0.062 0.000 0.927 85 K CB -0.764 31.750 32.500 0.023 0.000 0.713 85 K HN 0.165 nan 8.250 nan 0.000 0.443 86 P HA -0.108 nan 4.420 nan 0.000 0.218 86 P C 1.474 178.825 177.300 0.085 0.000 1.149 86 P CA 0.991 64.133 63.100 0.070 0.000 0.817 86 P CB -0.027 31.698 31.700 0.042 0.000 0.785 87 V N -0.966 119.005 119.914 0.095 0.000 2.307 87 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 87 V C 2.528 178.712 176.094 0.148 0.000 1.045 87 V CA 1.674 64.035 62.300 0.102 0.000 1.024 87 V CB -1.661 30.213 31.823 0.085 0.000 0.651 87 V HN -0.028 nan 8.190 nan 0.000 0.449 88 Y N 1.579 121.910 120.300 0.052 0.000 2.114 88 Y HA -0.299 4.250 4.550 -0.003 0.000 0.282 88 Y C 2.440 178.372 175.900 0.054 0.000 1.165 88 Y CA 2.236 60.370 58.100 0.057 0.000 1.148 88 Y CB -0.346 38.138 38.460 0.040 0.000 0.972 88 Y HN 0.292 nan 8.280 nan 0.000 0.504 89 D N -0.821 119.696 120.400 0.196 0.000 2.182 89 D HA -0.175 4.464 4.640 -0.001 0.000 0.201 89 D C 2.395 178.716 176.300 0.035 0.000 0.986 89 D CA 1.628 55.691 54.000 0.105 0.000 0.847 89 D CB -0.494 40.370 40.800 0.107 0.000 0.942 89 D HN 0.484 nan 8.370 nan 0.000 0.467 90 S N -0.607 115.121 115.700 0.046 0.000 2.481 90 S HA -0.011 4.458 4.470 -0.001 0.000 0.231 90 S C 1.023 175.654 174.600 0.051 0.000 0.996 90 S CA -0.028 58.199 58.200 0.044 0.000 0.942 90 S CB -0.146 63.084 63.200 0.050 0.000 0.768 90 S HN 0.102 nan 8.310 nan 0.000 0.520 91 L N 2.751 123.978 121.223 0.006 0.000 2.399 91 L HA 0.377 4.716 4.340 -0.001 0.000 0.265 91 L C 0.615 177.444 176.870 -0.069 0.000 1.089 91 L CA -0.937 53.907 54.840 0.007 0.000 0.802 91 L CB 0.597 42.634 42.059 -0.036 0.000 1.180 91 L HN 0.404 nan 8.230 nan 0.000 0.454 92 D N 0.956 121.318 120.400 -0.062 0.000 2.398 92 D HA 0.080 4.719 4.640 -0.001 0.000 0.247 92 D C 0.703 176.908 176.300 -0.159 0.000 1.227 92 D CA -0.174 53.765 54.000 -0.100 0.000 0.980 92 D CB 1.395 42.133 40.800 -0.103 0.000 1.106 92 D HN 0.561 nan 8.370 nan 0.000 0.493 93 A N 0.464 123.206 122.820 -0.131 0.000 1.930 93 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 93 A C 2.373 179.856 177.584 -0.169 0.000 1.175 93 A CA 1.251 53.217 52.037 -0.118 0.000 0.627 93 A CB -0.806 18.175 19.000 -0.032 0.000 0.815 93 A HN 0.429 nan 8.150 nan 0.000 0.443 94 V N 0.040 119.784 119.914 -0.283 0.000 2.270 94 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 94 V C 2.588 178.356 176.094 -0.544 0.000 1.043 94 V CA 2.202 64.159 62.300 -0.572 0.000 1.014 94 V CB -0.828 30.519 31.823 -0.794 0.000 0.645 94 V HN 0.530 nan 8.190 nan 0.000 0.447 95 R N -0.254 119.998 120.500 -0.413 0.000 2.120 95 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 95 R C 2.508 178.684 176.300 -0.207 0.000 1.123 95 R CA 1.192 57.097 56.100 -0.326 0.000 0.975 95 R CB -0.347 29.857 30.300 -0.159 0.000 0.866 95 R HN 0.484 nan 8.270 nan 0.000 0.446 96 R N 0.422 120.796 120.500 -0.211 0.000 2.091 96 R HA -0.101 4.238 4.340 -0.001 0.000 0.238 96 R C 2.351 178.621 176.300 -0.049 0.000 1.136 96 R CA 1.431 57.402 56.100 -0.215 0.000 0.959 96 R CB -0.387 29.617 30.300 -0.495 0.000 0.856 96 R HN 0.210 nan 8.270 nan 0.000 0.437 97 A N 1.204 123.961 122.820 -0.106 0.000 1.940 97 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 97 A C 2.356 179.862 177.584 -0.130 0.000 1.176 97 A CA 1.722 53.730 52.037 -0.049 0.000 0.631 97 A CB -0.589 18.445 19.000 0.058 0.000 0.814 97 A HN 0.413 nan 8.150 nan 0.000 0.446 98 A N -0.755 121.862 122.820 -0.339 0.000 1.933 98 A HA -0.002 4.317 4.320 -0.001 0.000 0.218 98 A C 2.111 179.529 177.584 -0.275 0.000 1.175 98 A CA 1.665 53.375 52.037 -0.546 0.000 0.628 98 A CB -0.503 17.624 19.000 -1.455 0.000 0.814 98 A HN 0.609 nan 8.150 nan 0.000 0.444 99 L N -0.195 121.028 121.223 0.001 0.000 2.109 99 L HA -0.003 4.337 4.340 -0.001 0.000 0.207 99 L C 2.173 179.122 176.870 0.131 0.000 1.086 99 L CA 1.460 56.453 54.840 0.256 0.000 0.760 99 L CB -0.332 41.939 42.059 0.354 0.000 0.910 99 L HN 0.420 nan 8.230 nan 0.000 0.437 100 I N -0.318 120.322 120.570 0.116 0.000 2.286 100 I HA -0.286 3.884 4.170 -0.001 0.000 0.248 100 I C 2.329 178.491 176.117 0.075 0.000 1.115 100 I CA 1.216 62.569 61.300 0.088 0.000 1.392 100 I CB -0.564 37.475 38.000 0.065 0.000 1.065 100 I HN 0.433 nan 8.210 nan 0.000 0.418 101 N N 1.486 120.208 118.700 0.036 0.000 2.084 101 N HA -0.190 4.549 4.740 -0.001 0.000 0.190 101 N C 1.966 177.544 175.510 0.113 0.000 1.030 101 N CA 1.755 54.841 53.050 0.060 0.000 0.849 101 N CB -0.108 38.404 38.487 0.042 0.000 1.012 101 N HN 0.266 nan 8.380 nan 0.000 0.423 102 M N 0.022 119.644 119.600 0.037 0.000 2.080 102 M HA -0.151 4.328 4.480 -0.001 0.000 0.260 102 M C 2.240 178.495 176.300 -0.075 0.000 1.068 102 M CA 1.224 56.456 55.300 -0.114 0.000 1.109 102 M CB -0.270 32.147 32.600 -0.306 0.000 1.342 102 M HN -0.044 nan 8.290 nan 0.000 0.405 103 V N -0.166 119.744 119.914 -0.007 0.000 2.343 103 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 103 V C 2.119 178.251 176.094 0.063 0.000 1.051 103 V CA 1.856 64.157 62.300 0.002 0.000 1.036 103 V CB -0.789 31.036 31.823 0.003 0.000 0.654 103 V HN 0.370 nan 8.190 nan 0.000 0.451 104 F N 0.561 120.502 119.950 -0.015 0.000 2.161 104 F HA -0.241 4.285 4.527 -0.002 0.000 0.300 104 F C 2.535 178.358 175.800 0.038 0.000 1.089 104 F CA 2.379 60.392 58.000 0.022 0.000 1.282 104 F CB -0.124 38.907 39.000 0.052 0.000 1.010 104 F HN 0.138 nan 8.300 nan 0.000 0.485 105 Q N -0.086 119.889 119.800 0.292 0.000 2.062 105 Q HA -0.130 4.210 4.340 -0.001 0.000 0.196 105 Q C 1.961 178.013 176.000 0.087 0.000 0.967 105 Q CA 1.724 57.662 55.803 0.225 0.000 0.832 105 Q CB -0.025 28.865 28.738 0.253 0.000 0.899 105 Q HN 0.615 nan 8.270 nan 0.000 0.442 106 M N -2.492 117.116 119.600 0.015 0.000 2.313 106 M HA 0.407 4.887 4.480 -0.001 0.000 0.273 106 M C 0.404 176.688 176.300 -0.027 0.000 1.049 106 M CA 0.486 55.781 55.300 -0.009 0.000 1.004 106 M CB 1.367 33.942 32.600 -0.042 0.000 1.461 106 M HN 0.089 nan 8.290 nan 0.000 0.514 107 G N 2.231 111.003 108.800 -0.047 0.000 2.733 107 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.686 107 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.686 107 G C -0.045 174.828 174.900 -0.044 0.000 1.373 107 G CA 0.087 45.155 45.100 -0.052 0.000 0.838 107 G HN 0.614 nan 8.290 nan 0.000 0.588 108 E N -0.338 119.837 120.200 -0.041 0.000 2.110 108 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 108 E C 2.356 178.947 176.600 -0.016 0.000 0.988 108 E CA 2.031 58.411 56.400 -0.033 0.000 0.804 108 E CB -0.211 29.468 29.700 -0.035 0.000 0.745 108 E HN 0.618 nan 8.360 nan 0.000 0.458 109 T N 0.014 114.562 114.554 -0.009 0.000 2.737 109 T HA -0.086 4.263 4.350 -0.001 0.000 0.265 109 T C 1.733 176.454 174.700 0.036 0.000 1.038 109 T CA 1.203 63.309 62.100 0.009 0.000 1.144 109 T CB -0.639 68.232 68.868 0.005 0.000 0.866 109 T HN 0.416 nan 8.240 nan 0.000 0.434 110 G N 1.360 110.183 108.800 0.038 0.000 2.459 110 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.217 110 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.217 110 G C 1.715 176.702 174.900 0.145 0.000 1.183 110 G CA 1.086 46.243 45.100 0.095 0.000 0.776 110 G HN 0.430 nan 8.290 nan 0.000 0.552 111 V N 1.794 121.702 119.914 -0.010 0.000 2.287 111 V HA -0.166 3.953 4.120 -0.001 0.000 0.248 111 V C 3.354 179.474 176.094 0.044 0.000 1.053 111 V CA 2.051 64.282 62.300 -0.114 0.000 1.027 111 V CB -1.099 30.600 31.823 -0.207 0.000 0.646 111 V HN 0.483 nan 8.190 nan 0.000 0.447 112 A N 0.604 123.449 122.820 0.042 0.000 2.084 112 A HA -0.129 4.190 4.320 -0.001 0.000 0.221 112 A C 2.294 179.936 177.584 0.096 0.000 1.161 112 A CA 1.806 53.876 52.037 0.054 0.000 0.653 112 A CB -1.045 17.972 19.000 0.028 0.000 0.802 112 A HN 0.588 nan 8.150 nan 0.000 0.457 113 G N -1.791 107.099 108.800 0.150 0.000 2.534 113 G HA2 0.041 4.001 3.960 -0.001 0.000 0.217 113 G HA3 0.041 4.001 3.960 -0.001 0.000 0.217 113 G C 0.441 175.429 174.900 0.147 0.000 1.128 113 G CA 0.110 45.290 45.100 0.133 0.000 0.784 113 G HN 0.384 nan 8.290 nan 0.000 0.542 114 F N 2.562 122.494 119.950 -0.031 0.000 2.705 114 F HA 0.227 4.752 4.527 -0.003 0.000 0.355 114 F C 2.018 177.799 175.800 -0.032 0.000 1.172 114 F CA -0.580 57.403 58.000 -0.030 0.000 1.332 114 F CB -0.768 38.202 39.000 -0.051 0.000 1.621 114 F HN -0.070 nan 8.300 nan 0.000 0.605 115 T N -0.498 114.105 114.554 0.082 0.000 2.592 115 T HA -0.308 4.041 4.350 -0.001 0.000 0.267 115 T C 2.008 176.724 174.700 0.026 0.000 1.060 115 T CA 2.061 64.185 62.100 0.040 0.000 1.167 115 T CB -0.115 68.759 68.868 0.009 0.000 0.863 115 T HN 0.360 nan 8.240 nan 0.000 0.431 116 N N 0.923 119.630 118.700 0.013 0.000 2.142 116 N HA -0.019 4.720 4.740 -0.001 0.000 0.186 116 N C 2.227 177.741 175.510 0.007 0.000 1.023 116 N CA 1.119 54.169 53.050 0.001 0.000 0.852 116 N CB -0.555 37.925 38.487 -0.013 0.000 0.998 116 N HN 0.321 nan 8.380 nan 0.000 0.424 117 S N 1.425 117.152 115.700 0.044 0.000 2.368 117 S HA 0.047 4.516 4.470 -0.001 0.000 0.224 117 S C 2.178 176.763 174.600 -0.025 0.000 1.029 117 S CA 0.534 58.755 58.200 0.035 0.000 0.988 117 S CB -0.247 63.029 63.200 0.127 0.000 0.838 117 S HN 0.232 nan 8.310 nan 0.000 0.462 118 L N 1.130 122.353 121.223 0.000 0.000 2.042 118 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 118 L C 2.778 179.628 176.870 -0.033 0.000 1.076 118 L CA 1.406 56.230 54.840 -0.025 0.000 0.749 118 L CB -0.474 41.591 42.059 0.010 0.000 0.893 118 L HN 0.273 nan 8.230 nan 0.000 0.432 119 R N 0.283 120.767 120.500 -0.026 0.000 2.081 119 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 119 R C 2.306 178.563 176.300 -0.071 0.000 1.131 119 R CA 1.464 57.540 56.100 -0.040 0.000 0.960 119 R CB -0.136 30.145 30.300 -0.031 0.000 0.856 119 R HN 0.289 nan 8.270 nan 0.000 0.436 120 M N 0.397 119.951 119.600 -0.076 0.000 2.175 120 M HA -0.150 4.329 4.480 -0.001 0.000 0.264 120 M C 2.222 178.418 176.300 -0.174 0.000 1.063 120 M CA 1.472 56.703 55.300 -0.115 0.000 1.119 120 M CB -0.125 32.426 32.600 -0.082 0.000 1.377 120 M HN 0.186 nan 8.290 nan 0.000 0.415 121 L N -0.391 120.758 121.223 -0.123 0.000 2.017 121 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 121 L C 2.638 179.439 176.870 -0.116 0.000 1.073 121 L CA 1.445 56.238 54.840 -0.079 0.000 0.745 121 L CB -0.636 41.381 42.059 -0.069 0.000 0.894 121 L HN 0.391 nan 8.230 nan 0.000 0.432 122 Q N -0.079 119.673 119.800 -0.080 0.000 2.181 122 Q HA -0.249 4.090 4.340 -0.001 0.000 0.205 122 Q C 1.917 177.839 176.000 -0.130 0.000 0.980 122 Q CA 1.469 57.236 55.803 -0.061 0.000 0.862 122 Q CB 0.114 28.834 28.738 -0.030 0.000 0.905 122 Q HN 0.555 nan 8.270 nan 0.000 0.429 123 Q N -0.233 119.451 119.800 -0.193 0.000 2.403 123 Q HA 0.027 4.366 4.340 -0.001 0.000 0.203 123 Q C -0.468 175.304 176.000 -0.380 0.000 0.932 123 Q CA 0.184 55.854 55.803 -0.222 0.000 0.945 123 Q CB 0.473 29.101 28.738 -0.182 0.000 1.045 123 Q HN 0.200 nan 8.270 nan 0.000 0.511 124 K N 0.355 120.359 120.400 -0.659 0.000 3.117 124 K HA -0.195 4.124 4.320 -0.001 0.000 0.269 124 K C -0.692 175.089 176.600 -1.365 0.000 1.098 124 K CA 0.549 55.999 56.287 -1.396 0.000 0.785 124 K CB -1.474 30.531 32.500 -0.826 0.000 1.242 124 K HN 0.259 nan 8.250 nan 0.000 0.491 125 R N 0.427 120.430 120.500 -0.828 0.000 3.171 125 R HA 0.110 4.449 4.340 -0.001 0.000 0.241 125 R C 0.749 176.871 176.300 -0.296 0.000 1.421 125 R CA -0.364 55.449 56.100 -0.477 0.000 1.444 125 R CB -0.184 29.966 30.300 -0.250 0.000 1.247 125 R HN 0.276 nan 8.270 nan 0.000 0.636 126 W N 0.839 122.139 121.300 0.000 0.000 2.333 126 W HA -0.194 4.466 4.660 0.000 0.000 0.316 126 W C 1.257 177.788 176.519 0.021 0.000 1.215 126 W CA 0.596 57.951 57.345 0.016 0.000 1.278 126 W CB -0.151 29.330 29.460 0.034 0.000 1.154 126 W HN 0.366 nan 8.180 nan 0.000 0.486 127 D N 0.299 120.835 120.400 0.226 0.000 2.117 127 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 127 D C 1.792 178.141 176.300 0.082 0.000 0.987 127 D CA 1.722 55.803 54.000 0.135 0.000 0.829 127 D CB -0.530 40.326 40.800 0.093 0.000 0.961 127 D HN 0.339 nan 8.370 nan 0.000 0.460 128 E N 0.442 120.667 120.200 0.041 0.000 2.152 128 E HA -0.021 4.329 4.350 -0.001 0.000 0.192 128 E C 2.046 178.661 176.600 0.025 0.000 0.983 128 E CA 0.894 57.303 56.400 0.014 0.000 0.818 128 E CB -0.055 29.633 29.700 -0.020 0.000 0.758 128 E HN 0.215 nan 8.360 nan 0.000 0.467 129 A N 1.632 124.477 122.820 0.042 0.000 1.930 129 A HA -0.033 4.287 4.320 -0.001 0.000 0.217 129 A C 2.411 180.047 177.584 0.086 0.000 1.175 129 A CA 1.445 53.508 52.037 0.044 0.000 0.627 129 A CB -0.585 18.440 19.000 0.042 0.000 0.815 129 A HN 0.283 nan 8.150 nan 0.000 0.443 130 A N -0.495 122.400 122.820 0.125 0.000 1.902 130 A HA -0.007 4.313 4.320 -0.001 0.000 0.217 130 A C 2.214 179.838 177.584 0.067 0.000 1.181 130 A CA 1.783 53.902 52.037 0.137 0.000 0.623 130 A CB -0.889 18.199 19.000 0.147 0.000 0.818 130 A HN 0.370 nan 8.150 nan 0.000 0.443 131 V N 1.180 121.116 119.914 0.037 0.000 2.343 131 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 131 V C 2.511 178.596 176.094 -0.015 0.000 1.051 131 V CA 2.131 64.425 62.300 -0.010 0.000 1.036 131 V CB -0.882 30.937 31.823 -0.007 0.000 0.654 131 V HN 0.774 nan 8.190 nan 0.000 0.451 132 N N 0.200 118.912 118.700 0.020 0.000 2.216 132 N HA -0.085 4.654 4.740 -0.001 0.000 0.183 132 N C 1.876 177.440 175.510 0.089 0.000 1.017 132 N CA 1.120 54.188 53.050 0.030 0.000 0.861 132 N CB -0.018 38.487 38.487 0.029 0.000 0.986 132 N HN 0.433 nan 8.380 nan 0.000 0.428 133 L N 0.878 122.198 121.223 0.162 0.000 2.191 133 L HA -0.096 4.243 4.340 -0.001 0.000 0.212 133 L C 2.491 179.543 176.870 0.304 0.000 1.103 133 L CA 1.076 56.132 54.840 0.360 0.000 0.769 133 L CB -0.352 41.972 42.059 0.442 0.000 0.908 133 L HN 0.177 nan 8.230 nan 0.000 0.438 134 A N -0.437 122.374 122.820 -0.016 0.000 2.119 134 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 134 A C 1.334 178.750 177.584 -0.280 0.000 1.153 134 A CA 0.764 52.517 52.037 -0.473 0.000 0.692 134 A CB -0.228 18.250 19.000 -0.870 0.000 0.799 134 A HN 0.267 nan 8.150 nan 0.000 0.458 135 K N 1.772 122.133 120.400 -0.066 0.000 2.502 135 K HA 0.243 4.562 4.320 -0.001 0.000 0.244 135 K C -0.618 176.011 176.600 0.048 0.000 1.249 135 K CA 0.208 56.485 56.287 -0.017 0.000 1.193 135 K CB -0.131 32.353 32.500 -0.027 0.000 1.674 135 K HN 0.506 nan 8.250 nan 0.000 0.302 136 S N -1.172 114.615 115.700 0.145 0.000 2.570 136 S HA 0.290 4.759 4.470 -0.001 0.000 0.270 136 S C 0.568 175.320 174.600 0.253 0.000 1.149 136 S CA -1.163 57.152 58.200 0.191 0.000 0.837 136 S CB 2.046 65.479 63.200 0.389 0.000 1.124 136 S HN 0.454 nan 8.310 nan 0.000 0.465 137 R N -0.178 120.449 120.500 0.211 0.000 2.091 137 R HA -0.143 4.197 4.340 -0.001 0.000 0.238 137 R C 1.899 178.377 176.300 0.298 0.000 1.136 137 R CA 2.192 58.416 56.100 0.206 0.000 0.959 137 R CB -0.518 29.881 30.300 0.165 0.000 0.856 137 R HN 0.810 nan 8.270 nan 0.000 0.437 138 W N 0.640 122.069 121.300 0.215 0.000 2.302 138 W HA -0.329 4.331 4.660 -0.000 0.000 0.320 138 W C 1.889 178.536 176.519 0.212 0.000 1.241 138 W CA 2.079 59.566 57.345 0.237 0.000 1.264 138 W CB -0.994 28.681 29.460 0.358 0.000 1.154 138 W HN 0.224 nan 8.180 nan 0.000 0.483 139 Y N 1.320 121.604 120.300 -0.027 0.000 2.242 139 Y HA -0.158 4.392 4.550 -0.001 0.000 0.291 139 Y C 2.139 177.948 175.900 -0.153 0.000 1.137 139 Y CA 2.608 60.527 58.100 -0.302 0.000 1.181 139 Y CB -0.850 37.536 38.460 -0.123 0.000 0.989 139 Y HN 0.038 nan 8.280 nan 0.000 0.527 140 N N -0.823 117.929 118.700 0.085 0.000 2.270 140 N HA -0.148 4.591 4.740 -0.001 0.000 0.181 140 N C 1.648 177.120 175.510 -0.064 0.000 1.016 140 N CA 1.098 54.157 53.050 0.015 0.000 0.870 140 N CB -0.002 38.548 38.487 0.104 0.000 0.979 140 N HN 0.310 nan 8.380 nan 0.000 0.431 141 Q N -0.394 119.389 119.800 -0.028 0.000 2.096 141 Q HA 0.040 4.379 4.340 -0.001 0.000 0.197 141 Q C 0.553 176.504 176.000 -0.083 0.000 0.964 141 Q CA 1.112 56.900 55.803 -0.025 0.000 0.838 141 Q CB -0.101 28.664 28.738 0.045 0.000 0.906 141 Q HN 0.412 nan 8.270 nan 0.000 0.444 142 T N -1.721 112.738 114.554 -0.159 0.000 3.466 142 T HA 0.294 4.643 4.350 -0.001 0.000 0.297 142 T C -2.298 172.171 174.700 -0.386 0.000 1.640 142 T CA -1.590 60.392 62.100 -0.198 0.000 1.631 142 T CB 1.147 69.961 68.868 -0.091 0.000 0.928 142 T HN -0.102 nan 8.240 nan 0.000 0.688 143 P HA -0.115 nan 4.420 nan 0.000 0.215 143 P C 1.284 178.291 177.300 -0.489 0.000 1.153 143 P CA 1.172 63.855 63.100 -0.694 0.000 0.853 143 P CB 0.191 31.537 31.700 -0.590 0.000 0.788 144 N N -0.359 118.163 118.700 -0.296 0.000 2.171 144 N HA -0.120 4.619 4.740 -0.001 0.000 0.184 144 N C 1.995 177.394 175.510 -0.186 0.000 1.021 144 N CA 0.925 53.851 53.050 -0.208 0.000 0.854 144 N CB -0.667 37.733 38.487 -0.144 0.000 0.994 144 N HN 0.221 nan 8.380 nan 0.000 0.426 145 R N 1.019 121.421 120.500 -0.163 0.000 2.075 145 R HA 0.043 4.382 4.340 -0.001 0.000 0.232 145 R C 2.033 178.274 176.300 -0.098 0.000 1.126 145 R CA 1.289 57.341 56.100 -0.079 0.000 0.963 145 R CB -0.224 30.086 30.300 0.018 0.000 0.858 145 R HN 0.110 nan 8.270 nan 0.000 0.435 146 A N 1.534 124.145 122.820 -0.350 0.000 1.883 146 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 146 A C 2.043 179.506 177.584 -0.201 0.000 1.186 146 A CA 1.821 53.474 52.037 -0.640 0.000 0.624 146 A CB -0.439 17.785 19.000 -1.293 0.000 0.822 146 A HN 0.400 nan 8.150 nan 0.000 0.444 147 K N -0.754 119.559 120.400 -0.145 0.000 2.103 147 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 147 K C 2.351 178.951 176.600 -0.001 0.000 1.048 147 K CA 1.480 57.771 56.287 0.007 0.000 0.930 147 K CB -0.190 32.294 32.500 -0.028 0.000 0.716 147 K HN 0.418 nan 8.250 nan 0.000 0.444 148 R N 0.363 120.820 120.500 -0.072 0.000 2.073 148 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 148 R C 2.330 178.672 176.300 0.070 0.000 1.134 148 R CA 1.404 57.428 56.100 -0.127 0.000 0.952 148 R CB -0.536 29.522 30.300 -0.403 0.000 0.850 148 R HN 0.014 nan 8.270 nan 0.000 0.433 149 V N 1.478 121.497 119.914 0.176 0.000 2.343 149 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 149 V C 2.284 178.506 176.094 0.213 0.000 1.051 149 V CA 1.751 64.192 62.300 0.235 0.000 1.036 149 V CB -0.405 31.675 31.823 0.428 0.000 0.654 149 V HN 0.274 nan 8.190 nan 0.000 0.451 150 I N -0.118 120.644 120.570 0.320 0.000 2.208 150 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 150 I C 2.537 178.791 176.117 0.229 0.000 1.097 150 I CA 1.885 63.404 61.300 0.364 0.000 1.363 150 I CB -0.565 37.614 38.000 0.300 0.000 1.051 150 I HN 0.299 nan 8.210 nan 0.000 0.413 151 T N -0.147 114.483 114.554 0.126 0.000 2.788 151 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 151 T C 1.879 176.586 174.700 0.012 0.000 1.044 151 T CA 1.931 64.070 62.100 0.064 0.000 1.139 151 T CB -0.272 68.614 68.868 0.030 0.000 0.867 151 T HN 0.389 nan 8.240 nan 0.000 0.454 152 T N 1.561 116.103 114.554 -0.020 0.000 2.788 152 T HA -0.023 4.326 4.350 -0.001 0.000 0.268 152 T C 1.526 176.079 174.700 -0.245 0.000 1.044 152 T CA 0.947 62.941 62.100 -0.176 0.000 1.139 152 T CB -0.413 68.323 68.868 -0.220 0.000 0.867 152 T HN 0.268 nan 8.240 nan 0.000 0.454 153 F N 1.224 121.122 119.950 -0.087 0.000 2.146 153 F HA 0.139 4.665 4.527 -0.000 0.000 0.298 153 F C 2.574 178.251 175.800 -0.205 0.000 1.096 153 F CA 0.503 58.425 58.000 -0.130 0.000 1.275 153 F CB -0.408 38.623 39.000 0.051 0.000 1.008 153 F HN -0.034 nan 8.300 nan 0.000 0.480 154 R N -0.177 120.396 120.500 0.121 0.000 2.081 154 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 154 R C 2.218 178.452 176.300 -0.111 0.000 1.131 154 R CA 2.077 58.225 56.100 0.080 0.000 0.960 154 R CB -0.396 29.973 30.300 0.114 0.000 0.856 154 R HN 0.424 nan 8.270 nan 0.000 0.436 155 T N -4.555 109.906 114.554 -0.155 0.000 3.040 155 T HA 0.160 4.509 4.350 -0.001 0.000 0.252 155 T C 1.287 175.808 174.700 -0.299 0.000 1.064 155 T CA 0.688 62.677 62.100 -0.185 0.000 1.110 155 T CB 0.598 69.405 68.868 -0.101 0.000 0.921 155 T HN 0.382 nan 8.240 nan 0.000 0.480 156 G N 1.746 110.314 108.800 -0.387 0.000 2.160 156 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.251 156 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.251 156 G C 0.237 174.904 174.900 -0.389 0.000 1.008 156 G CA 0.837 45.672 45.100 -0.440 0.000 0.724 156 G HN 1.282 nan 8.290 nan 0.000 0.514 157 T N -4.612 109.741 114.554 -0.335 0.000 2.888 157 T HA 0.585 4.934 4.350 -0.001 0.000 0.288 157 T C 0.408 174.930 174.700 -0.297 0.000 1.063 157 T CA -0.507 61.421 62.100 -0.286 0.000 1.010 157 T CB 1.327 70.135 68.868 -0.100 0.000 1.214 157 T HN 0.296 nan 8.240 nan 0.000 0.533 158 W N 0.345 121.644 121.300 -0.002 0.000 3.400 158 W HA 0.240 4.899 4.660 -0.001 0.000 0.347 158 W C 0.900 177.479 176.519 0.100 0.000 1.218 158 W CA -0.578 56.798 57.345 0.053 0.000 1.837 158 W CB -0.024 29.447 29.460 0.019 0.000 1.067 158 W HN 0.728 nan 8.180 nan 0.000 0.701 159 D N 0.983 121.512 120.400 0.214 0.000 2.133 159 D HA -0.236 4.403 4.640 -0.001 0.000 0.195 159 D C 2.247 178.620 176.300 0.121 0.000 0.997 159 D CA 1.886 55.971 54.000 0.142 0.000 0.840 159 D CB -0.680 40.160 40.800 0.066 0.000 0.947 159 D HN 0.188 nan 8.370 nan 0.000 0.452 160 A N -0.463 122.416 122.820 0.100 0.000 2.125 160 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 160 A C 1.315 178.795 177.584 -0.174 0.000 1.156 160 A CA 0.950 52.952 52.037 -0.059 0.000 0.671 160 A CB -0.625 18.303 19.000 -0.121 0.000 0.794 160 A HN 0.300 nan 8.150 nan 0.000 0.459 161 Y N -0.464 119.898 120.300 0.103 0.000 2.467 161 Y HA 0.263 4.812 4.550 -0.001 0.000 0.250 161 Y C 0.918 176.847 175.900 0.049 0.000 1.155 161 Y CA -0.063 58.087 58.100 0.082 0.000 1.249 161 Y CB 0.297 38.828 38.460 0.118 0.000 1.146 161 Y HN 0.144 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.495 120.400 0.159 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.346 56.287 0.098 0.000 0.838 162 K CB 0.000 32.560 32.500 0.101 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543