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 1a3t_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTXKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.987 176.870 0.196 0.000 1.165 7 L CA 0.000 54.940 54.840 0.167 0.000 0.813 7 L CB 0.000 42.161 42.059 0.170 0.000 0.961 8 H N 3.718 122.855 119.070 0.112 0.000 2.529 8 H HA 0.296 nan 4.556 nan 0.000 0.348 8 H C -1.386 173.996 175.328 0.089 0.000 1.079 8 H CA -0.283 55.815 56.048 0.083 0.000 1.198 8 H CB 2.528 32.347 29.762 0.095 0.000 1.521 8 H HN 0.281 8.751 8.280 0.317 0.000 0.514 9 K N 3.350 123.526 120.400 -0.374 0.000 2.144 9 K HA 0.166 nan 4.320 nan 0.000 0.270 9 K C -0.658 175.717 176.600 -0.376 0.000 1.005 9 K CA -0.526 55.582 56.287 -0.298 0.000 0.932 9 K CB 0.848 33.144 32.500 -0.340 0.000 1.021 9 K HN 0.325 8.325 8.250 -0.418 0.000 0.462 10 E N 1.012 121.156 120.200 -0.094 0.000 2.293 10 E HA 0.487 nan 4.350 nan 0.000 0.270 10 E C -2.251 174.387 176.600 0.063 0.000 0.879 10 E CA -3.259 53.170 56.400 0.047 0.000 0.756 10 E CB 2.731 32.620 29.700 0.315 0.000 1.208 10 E HN 0.205 8.539 8.360 -0.044 0.000 0.428 11 P HA 0.247 nan 4.420 nan 0.000 0.272 11 P C -1.998 175.354 177.300 0.088 0.000 1.223 11 P CA 0.021 63.146 63.100 0.041 0.000 0.784 11 P CB 0.721 32.436 31.700 0.024 0.000 0.923 12 A N -0.331 122.517 122.820 0.046 0.000 2.602 12 A HA 0.593 nan 4.320 nan 0.000 0.290 12 A C -2.202 175.394 177.584 0.021 0.000 1.114 12 A CA -0.688 51.384 52.037 0.059 0.000 0.683 12 A CB 3.561 22.549 19.000 -0.019 0.000 1.281 12 A HN 0.165 8.324 8.150 0.015 0.000 0.416 13 T N 0.624 115.196 114.554 0.030 0.000 2.879 13 T HA 0.423 nan 4.350 nan 0.000 0.290 13 T C -1.065 173.646 174.700 0.019 0.000 0.993 13 T CA -0.396 61.716 62.100 0.020 0.000 0.975 13 T CB 1.801 70.686 68.868 0.029 0.000 0.981 13 T HN -0.076 8.198 8.240 0.056 0.000 0.439 14 L N 7.016 128.243 121.223 0.005 0.000 2.499 14 L HA 0.078 nan 4.340 nan 0.000 0.273 14 L C -1.052 175.832 176.870 0.023 0.000 1.195 14 L CA 1.239 56.084 54.840 0.008 0.000 0.882 14 L CB 0.233 42.291 42.059 -0.002 0.000 1.133 14 L HN 0.555 8.785 8.230 -0.000 0.000 0.483 15 I N 5.913 126.505 120.570 0.037 0.000 3.136 15 I HA 0.022 nan 4.170 nan 0.000 0.262 15 I C -0.477 175.660 176.117 0.033 0.000 1.132 15 I CA 1.390 62.714 61.300 0.040 0.000 1.450 15 I CB 1.784 39.819 38.000 0.058 0.000 1.315 15 I HN 0.785 9.021 8.210 0.042 0.000 0.460 16 K N -1.444 118.979 120.400 0.037 0.000 2.575 16 K HA 0.202 nan 4.320 nan 0.000 0.255 16 K C -2.413 174.207 176.600 0.033 0.000 0.953 16 K CA -0.037 56.268 56.287 0.031 0.000 0.840 16 K CB 3.474 35.993 32.500 0.032 0.000 1.303 16 K HN -0.443 7.835 8.250 0.047 0.000 0.438 17 A N 5.971 128.806 122.820 0.024 0.000 2.366 17 A HA 0.404 nan 4.320 nan 0.000 0.272 17 A C -0.603 176.998 177.584 0.028 0.000 1.135 17 A CA 0.147 52.200 52.037 0.027 0.000 0.804 17 A CB 0.126 19.138 19.000 0.019 0.000 1.064 17 A HN 0.737 8.899 8.150 0.019 0.000 0.499 18 I N 2.044 122.633 120.570 0.033 0.000 2.899 18 I HA 0.190 nan 4.170 nan 0.000 0.257 18 I C -0.150 175.983 176.117 0.027 0.000 1.115 18 I CA 1.500 62.817 61.300 0.028 0.000 1.451 18 I CB 1.204 39.220 38.000 0.027 0.000 1.251 18 I HN 0.268 8.502 8.210 0.039 0.000 0.456 19 D N -3.992 116.428 120.400 0.033 0.000 2.921 19 D HA 0.150 nan 4.640 nan 0.000 0.329 19 D C 1.776 178.105 176.300 0.047 0.000 1.293 19 D CA -1.014 53.008 54.000 0.036 0.000 0.964 19 D CB 1.149 41.966 40.800 0.029 0.000 1.435 19 D HN -0.403 7.989 8.370 0.037 0.000 0.548 20 G N -3.079 105.753 108.800 0.052 0.000 2.450 20 G HA2 -0.356 nan 3.960 nan 0.000 0.220 20 G HA3 -0.356 nan 3.960 nan 0.000 0.220 20 G C 0.090 175.027 174.900 0.062 0.000 1.130 20 G CA 2.670 47.809 45.100 0.065 0.000 0.760 20 G HN 0.186 8.504 8.290 0.046 0.000 0.557 21 D N -3.976 116.455 120.400 0.052 0.000 2.503 21 D HA 0.186 nan 4.640 nan 0.000 0.218 21 D C -0.911 175.420 176.300 0.052 0.000 1.183 21 D CA -0.972 53.060 54.000 0.053 0.000 0.827 21 D CB 0.458 41.291 40.800 0.056 0.000 1.034 21 D HN -0.313 8.184 8.370 0.046 -0.099 0.510 25 L N 0.608 121.952 121.223 0.202 0.000 2.350 25 L HA 0.843 nan 4.340 nan 0.000 0.260 25 L C -2.049 174.941 176.870 0.200 0.000 1.015 25 L CA -1.496 53.431 54.840 0.144 0.000 0.821 25 L CB 4.134 46.206 42.059 0.023 0.000 1.370 25 L HN 0.924 9.230 8.230 0.303 0.105 0.416 26 M N 1.416 121.105 119.600 0.149 0.000 2.063 26 M HA 0.352 nan 4.480 nan 0.000 0.348 26 M C -2.270 174.164 176.300 0.222 0.000 1.180 26 M CA -1.641 53.754 55.300 0.159 0.000 1.059 26 M CB 0.451 33.106 32.600 0.093 0.000 1.544 26 M HN 0.549 8.791 8.290 0.101 0.108 0.447 27 Y N 8.496 128.888 120.300 0.154 0.000 2.376 27 Y HA 0.252 nan 4.550 nan 0.000 0.340 27 Y C -1.210 174.785 175.900 0.157 0.000 0.965 27 Y CA -1.093 57.113 58.100 0.177 0.000 1.078 27 Y CB 3.018 41.681 38.460 0.338 0.000 1.193 27 Y HN 1.072 9.474 8.280 0.363 0.096 0.452 28 K N 7.366 127.436 120.400 -0.550 0.000 3.156 28 K HA -0.422 nan 4.320 nan 0.000 0.266 28 K C -0.137 176.381 176.600 -0.137 0.000 0.966 28 K CA 0.763 56.797 56.287 -0.423 0.000 0.719 28 K CB -1.592 30.568 32.500 -0.567 0.000 1.333 28 K HN 0.935 8.854 8.250 -0.551 0.000 0.468 29 G N -5.299 103.463 108.800 -0.062 0.000 2.245 29 G HA2 -0.345 nan 3.960 nan 0.000 0.264 29 G HA3 -0.345 nan 3.960 nan 0.000 0.264 29 G C -1.434 173.483 174.900 0.029 0.000 0.985 29 G CA 0.243 45.337 45.100 -0.010 0.000 0.625 29 G HN -0.065 8.182 8.290 -0.064 0.005 0.536 30 Q N 0.990 120.826 119.800 0.060 0.000 2.377 30 Q HA 0.574 nan 4.340 nan 0.000 0.271 30 Q C -2.764 173.326 176.000 0.150 0.000 1.077 30 Q CA -3.455 52.404 55.803 0.094 0.000 0.820 30 Q CB 1.207 29.997 28.738 0.086 0.000 1.347 30 Q HN 0.102 8.215 8.270 0.054 0.190 0.444 31 P HA 0.412 nan 4.420 nan 0.000 0.276 31 P C -0.986 176.408 177.300 0.157 0.000 1.230 31 P CA -0.031 63.154 63.100 0.142 0.000 0.776 31 P CB 0.635 32.392 31.700 0.096 0.000 0.888 32 M N 3.592 123.318 119.600 0.209 0.000 2.470 32 M HA 0.223 nan 4.480 nan 0.000 0.285 32 M C -1.609 174.801 176.300 0.183 0.000 1.213 32 M CA -0.157 55.239 55.300 0.159 0.000 0.901 32 M CB 5.318 38.019 32.600 0.168 0.000 1.718 32 M HN 0.878 9.219 8.290 0.254 0.102 0.469 33 T N 1.919 116.512 114.554 0.064 0.000 2.845 33 T HA 0.391 nan 4.350 nan 0.000 0.288 33 T C -1.344 173.355 174.700 -0.001 0.000 0.980 33 T CA -1.696 60.458 62.100 0.091 0.000 1.071 33 T CB 0.848 69.743 68.868 0.045 0.000 0.941 33 T HN 0.389 8.631 8.240 0.002 0.000 0.487 34 F N 3.557 123.513 119.950 0.010 0.000 2.507 34 F HA 0.782 nan 4.527 nan 0.000 0.327 34 F C -1.126 174.665 175.800 -0.016 0.000 1.068 34 F CA -1.188 56.805 58.000 -0.011 0.000 0.965 34 F CB 3.399 42.369 39.000 -0.049 0.000 1.192 34 F HN 0.102 8.595 8.300 0.322 0.000 0.476 35 R N 1.881 122.460 120.500 0.131 0.000 2.532 35 R HA 0.409 nan 4.340 nan 0.000 0.297 35 R C -1.521 174.819 176.300 0.067 0.000 0.984 35 R CA -2.073 54.068 56.100 0.068 0.000 0.884 35 R CB 2.638 32.944 30.300 0.011 0.000 1.182 35 R HN 0.721 9.057 8.270 0.110 0.000 0.442 36 L N 5.653 126.909 121.223 0.054 0.000 2.499 36 L HA 0.059 nan 4.340 nan 0.000 0.273 36 L C -0.076 176.794 176.870 -0.000 0.000 1.195 36 L CA 0.490 55.345 54.840 0.025 0.000 0.882 36 L CB -0.102 41.982 42.059 0.041 0.000 1.133 36 L HN 0.269 8.534 8.230 0.058 0.000 0.483 37 L N 3.291 124.458 121.223 -0.094 0.000 2.439 37 L HA -0.148 nan 4.340 nan 0.000 0.269 37 L C 0.265 177.147 176.870 0.020 0.000 1.179 37 L CA 0.799 55.559 54.840 -0.134 0.000 0.828 37 L CB 0.441 42.189 42.059 -0.520 0.000 1.106 37 L HN 0.188 8.223 8.230 -0.158 0.100 0.467 38 L N -3.978 117.282 121.223 0.062 0.000 4.625 38 L HA -0.324 nan 4.340 nan 0.000 0.428 38 L C -0.744 176.183 176.870 0.095 0.000 1.129 38 L CA 0.792 55.691 54.840 0.099 0.000 0.978 38 L CB -1.966 40.196 42.059 0.170 0.000 2.043 38 L HN 0.477 8.731 8.230 0.040 0.000 0.847 39 V N -9.118 110.863 119.914 0.112 0.000 3.160 39 V HA 0.776 nan 4.120 nan 0.000 0.310 39 V C -2.284 173.885 176.094 0.124 0.000 1.181 39 V CA -2.998 59.355 62.300 0.088 0.000 1.047 39 V CB 4.462 36.328 31.823 0.071 0.000 1.068 39 V HN -0.978 7.246 8.190 0.127 0.042 0.441 40 D N 0.382 120.823 120.400 0.069 0.000 2.478 40 D HA 0.453 nan 4.640 nan 0.000 0.240 40 D C -1.043 175.271 176.300 0.024 0.000 1.364 40 D CA -0.669 53.384 54.000 0.089 0.000 0.987 40 D CB 3.341 44.190 40.800 0.081 0.000 1.328 40 D HN 0.151 8.538 8.370 0.029 0.000 0.584 41 T N 2.150 116.723 114.554 0.032 0.000 2.904 41 T HA 0.422 nan 4.350 nan 0.000 0.290 41 T C -1.647 173.060 174.700 0.012 0.000 1.018 41 T CA -2.979 59.123 62.100 0.004 0.000 1.075 41 T CB -0.891 67.988 68.868 0.019 0.000 0.986 41 T HN -0.378 8.107 8.240 0.054 -0.213 0.523 42 P HA -0.029 nan 4.420 nan 0.000 0.269 42 P C -1.373 175.941 177.300 0.023 0.000 1.209 42 P CA -0.466 62.641 63.100 0.012 0.000 0.776 42 P CB 0.669 32.382 31.700 0.022 0.000 0.876 43 E N 2.337 122.552 120.200 0.024 0.000 2.392 43 E HA -0.127 nan 4.350 nan 0.000 0.264 43 E C 0.857 177.472 176.600 0.026 0.000 1.024 43 E CA 0.599 57.018 56.400 0.032 0.000 0.903 43 E CB 1.747 31.472 29.700 0.041 0.000 0.963 43 E HN 0.185 8.944 8.360 0.020 -0.387 0.432 44 T N -1.227 113.343 114.554 0.026 0.000 3.130 44 T HA 0.298 nan 4.350 nan 0.000 0.288 44 T C -0.007 174.702 174.700 0.014 0.000 0.936 44 T CA 0.410 62.520 62.100 0.016 0.000 0.897 44 T CB 0.382 69.258 68.868 0.013 0.000 1.178 44 T HN 0.090 8.348 8.240 0.030 0.000 0.543 45 K N 1.057 121.473 120.400 0.026 0.000 2.494 45 K HA 0.208 nan 4.320 nan 0.000 0.244 45 K C 0.245 176.857 176.600 0.020 0.000 1.137 45 K CA -0.627 55.669 56.287 0.014 0.000 0.872 45 K CB 1.277 33.783 32.500 0.009 0.000 1.456 45 K HN -0.467 8.039 8.250 0.039 -0.233 0.435 46 H N 3.496 122.552 119.070 -0.024 0.000 3.231 46 H HA -0.015 nan 4.556 nan 0.000 0.280 46 H C -0.438 174.883 175.328 -0.012 0.000 0.901 46 H CA -0.208 55.827 56.048 -0.021 0.000 1.414 46 H CB 0.168 29.914 29.762 -0.026 0.000 1.433 46 H HN -0.548 8.045 8.280 0.140 -0.229 0.549 47 P HA -0.183 nan 4.420 nan 0.000 0.217 47 P C 0.015 177.406 177.300 0.151 0.000 1.148 47 P CA 1.973 65.078 63.100 0.009 0.000 0.828 47 P CB 0.136 31.784 31.700 -0.088 0.000 0.783 48 K N -3.246 117.404 120.400 0.417 0.000 2.280 48 K HA -0.211 nan 4.320 nan 0.000 0.202 48 K C 1.285 177.960 176.600 0.126 0.000 1.047 48 K CA 2.197 58.636 56.287 0.253 0.000 0.942 48 K CB 0.428 33.039 32.500 0.186 0.000 0.739 48 K HN -0.269 8.384 8.250 0.706 0.020 0.457 49 K N -5.204 115.283 120.400 0.145 0.000 2.399 49 K HA 0.029 nan 4.320 nan 0.000 0.196 49 K C 0.138 176.770 176.600 0.053 0.000 1.103 49 K CA -0.161 56.163 56.287 0.063 0.000 0.986 49 K CB 2.210 34.732 32.500 0.037 0.000 0.952 49 K HN -0.336 7.910 8.250 0.252 0.155 0.541 50 G N 0.522 109.362 108.800 0.067 0.000 2.752 50 G HA2 -0.407 nan 3.960 nan 0.000 0.234 50 G HA3 -0.407 nan 3.960 nan 0.000 0.234 50 G C -1.172 173.741 174.900 0.022 0.000 1.367 50 G CA -0.328 44.793 45.100 0.034 0.000 0.879 50 G HN -0.386 7.778 8.290 0.105 0.190 0.563 51 V N 2.259 122.176 119.914 0.005 0.000 2.352 51 V HA -0.124 nan 4.120 nan 0.000 0.253 51 V C -0.104 175.982 176.094 -0.013 0.000 1.083 51 V CA -0.228 62.069 62.300 -0.004 0.000 0.993 51 V CB -1.473 30.341 31.823 -0.015 0.000 1.111 51 V HN 0.063 8.253 8.190 0.000 0.000 0.490 52 E N 7.511 127.707 120.200 -0.005 0.000 2.392 52 E HA 0.016 nan 4.350 nan 0.000 0.259 52 E C -0.514 176.067 176.600 -0.031 0.000 1.108 52 E CA -0.673 55.720 56.400 -0.012 0.000 0.916 52 E CB 1.519 31.220 29.700 0.001 0.000 0.989 52 E HN 0.112 8.372 8.360 0.006 0.104 0.432 53 K N 1.017 121.387 120.400 -0.049 0.000 2.451 53 K HA -0.206 nan 4.320 nan 0.000 0.280 53 K C -0.521 176.054 176.600 -0.043 0.000 1.020 53 K CA 1.408 57.606 56.287 -0.149 0.000 1.008 53 K CB -0.255 32.140 32.500 -0.175 0.000 0.917 53 K HN 0.263 8.493 8.250 -0.033 0.000 0.478 54 Y N -0.615 119.646 120.300 -0.065 0.000 4.936 54 Y HA -0.370 nan 4.550 nan 0.000 0.260 54 Y C 0.938 176.804 175.900 -0.057 0.000 0.928 54 Y CA 1.683 59.739 58.100 -0.074 0.000 1.869 54 Y CB -2.009 36.379 38.460 -0.120 0.000 1.344 54 Y HN 0.027 8.117 8.280 -0.409 -0.055 0.521 55 G N -0.805 108.025 108.800 0.050 0.000 2.480 55 G HA2 -0.245 nan 3.960 nan 0.000 0.216 55 G HA3 -0.245 nan 3.960 nan 0.000 0.216 55 G C -1.547 173.373 174.900 0.034 0.000 1.200 55 G CA 2.823 47.944 45.100 0.034 0.000 0.782 55 G HN -0.022 8.180 8.290 0.010 0.093 0.554 56 P HA -0.210 nan 4.420 nan 0.000 0.216 56 P C 1.515 178.840 177.300 0.043 0.000 1.150 56 P CA 2.633 65.743 63.100 0.017 0.000 0.837 56 P CB -0.161 31.534 31.700 -0.010 0.000 0.786 57 E N -1.872 118.363 120.200 0.058 0.000 2.047 57 E HA -0.296 nan 4.350 nan 0.000 0.191 57 E C 1.835 178.510 176.600 0.124 0.000 0.987 57 E CA 3.663 60.123 56.400 0.101 0.000 0.799 57 E CB -0.977 28.812 29.700 0.149 0.000 0.752 57 E HN -0.069 8.211 8.360 0.042 0.106 0.449 58 A N -0.505 122.372 122.820 0.096 0.000 1.933 58 A HA -0.259 nan 4.320 nan 0.000 0.218 58 A C 2.366 180.025 177.584 0.125 0.000 1.175 58 A CA 3.172 55.256 52.037 0.079 0.000 0.628 58 A CB -0.760 18.259 19.000 0.032 0.000 0.814 58 A HN 0.478 8.574 8.150 0.092 0.109 0.444 59 S N -0.969 114.787 115.700 0.092 0.000 2.383 59 S HA -0.331 nan 4.470 nan 0.000 0.227 59 S C 1.955 176.610 174.600 0.091 0.000 1.026 59 S CA 4.191 62.439 58.200 0.080 0.000 0.981 59 S CB -0.394 62.837 63.200 0.051 0.000 0.818 59 S HN -0.034 8.316 8.310 0.075 0.005 0.472 60 A N 1.658 124.540 122.820 0.103 0.000 1.929 60 A HA -0.156 nan 4.320 nan 0.000 0.216 60 A C 1.547 179.198 177.584 0.112 0.000 1.176 60 A CA 2.726 54.816 52.037 0.088 0.000 0.628 60 A CB -0.856 18.192 19.000 0.081 0.000 0.816 60 A HN -0.438 7.674 8.150 0.103 0.100 0.444 61 F N -0.850 119.108 119.950 0.013 0.000 2.051 61 F HA -0.482 nan 4.527 nan 0.000 0.296 61 F C 1.645 177.448 175.800 0.005 0.000 1.122 61 F CA 4.423 62.429 58.000 0.010 0.000 1.201 61 F CB 0.303 39.309 39.000 0.011 0.000 0.978 61 F HN 0.166 8.648 8.300 0.303 0.000 0.472 62 T N 1.887 116.586 114.554 0.241 0.000 2.652 62 T HA -0.505 nan 4.350 nan 0.000 0.267 62 T C 1.712 176.416 174.700 0.007 0.000 1.039 62 T CA 4.955 67.126 62.100 0.118 0.000 1.153 62 T CB -0.719 68.225 68.868 0.128 0.000 0.863 62 T HN -0.194 8.244 8.240 0.330 0.000 0.428 63 K N 0.942 121.351 120.400 0.016 0.000 2.020 63 K HA -0.464 nan 4.320 nan 0.000 0.212 63 K C 2.086 178.661 176.600 -0.043 0.000 1.050 63 K CA 3.540 59.823 56.287 -0.006 0.000 0.929 63 K CB -0.021 32.484 32.500 0.008 0.000 0.714 63 K HN -0.417 7.863 8.250 0.049 0.000 0.443 64 K N -1.732 118.624 120.400 -0.074 0.000 2.032 64 K HA -0.340 nan 4.320 nan 0.000 0.209 64 K C 2.540 179.058 176.600 -0.136 0.000 1.048 64 K CA 2.753 58.976 56.287 -0.107 0.000 0.927 64 K CB -0.492 31.922 32.500 -0.143 0.000 0.712 64 K HN -0.429 7.783 8.250 -0.062 0.000 0.441 65 M N -0.954 118.528 119.600 -0.197 0.000 2.117 65 M HA -0.335 nan 4.480 nan 0.000 0.262 65 M C 1.805 178.048 176.300 -0.096 0.000 1.065 65 M CA 3.396 58.585 55.300 -0.186 0.000 1.114 65 M CB 0.369 32.826 32.600 -0.238 0.000 1.361 65 M HN -0.489 7.656 8.290 -0.233 0.005 0.408 66 V N -7.087 112.787 119.914 -0.066 0.000 3.052 66 V HA -0.024 nan 4.120 nan 0.000 0.254 66 V C 2.120 178.194 176.094 -0.034 0.000 1.100 66 V CA 1.972 64.248 62.300 -0.041 0.000 1.112 66 V CB -0.693 31.113 31.823 -0.028 0.000 0.738 66 V HN -0.026 8.125 8.190 -0.065 0.000 0.469 67 E N 1.740 121.918 120.200 -0.037 0.000 2.158 67 E HA -0.177 nan 4.350 nan 0.000 0.191 67 E C 1.542 178.124 176.600 -0.030 0.000 0.982 67 E CA 2.496 58.879 56.400 -0.028 0.000 0.823 67 E CB 0.037 29.722 29.700 -0.025 0.000 0.766 67 E HN 0.332 8.664 8.360 -0.046 0.000 0.468 68 N N -2.232 116.443 118.700 -0.041 0.000 2.314 68 N HA 0.010 nan 4.740 nan 0.000 0.200 68 N C -1.423 174.067 175.510 -0.034 0.000 1.135 68 N CA -0.078 52.949 53.050 -0.038 0.000 0.835 68 N CB 0.241 38.699 38.487 -0.048 0.000 0.989 68 N HN -0.530 7.817 8.380 -0.054 0.000 0.478 69 A N -1.440 121.362 122.820 -0.030 0.000 2.304 69 A HA 0.183 nan 4.320 nan 0.000 0.301 69 A C -0.404 177.171 177.584 -0.016 0.000 1.132 69 A CA -0.812 51.211 52.037 -0.023 0.000 0.819 69 A CB 0.984 19.971 19.000 -0.021 0.000 1.094 69 A HN -0.614 7.435 8.150 -0.031 0.082 0.492 70 K N 0.024 120.417 120.400 -0.013 0.000 2.137 70 K HA -0.106 nan 4.320 nan 0.000 0.202 70 K C 0.272 176.867 176.600 -0.008 0.000 1.052 70 K CA 1.515 57.796 56.287 -0.010 0.000 0.961 70 K CB 0.597 33.091 32.500 -0.010 0.000 0.741 70 K HN 0.081 8.752 8.250 -0.013 -0.428 0.452 71 K N -1.272 119.123 120.400 -0.007 0.000 2.443 71 K HA 0.298 nan 4.320 nan 0.000 0.252 71 K C -2.065 174.535 176.600 -0.001 0.000 0.933 71 K CA -0.629 55.654 56.287 -0.006 0.000 0.792 71 K CB 2.991 35.485 32.500 -0.010 0.000 1.185 71 K HN -0.435 8.063 8.250 -0.007 -0.252 0.425 72 I N 3.385 123.951 120.570 -0.005 0.000 2.509 72 I HA 0.520 nan 4.170 nan 0.000 0.293 72 I C -1.763 174.348 176.117 -0.010 0.000 1.020 72 I CA -0.917 60.378 61.300 -0.008 0.000 1.088 72 I CB 3.010 40.991 38.000 -0.031 0.000 1.267 72 I HN 0.615 8.820 8.210 -0.007 0.000 0.430 73 E N 4.742 124.950 120.200 0.013 0.000 2.293 73 E HA 0.744 nan 4.350 nan 0.000 0.270 73 E C -1.712 174.893 176.600 0.009 0.000 0.879 73 E CA -1.570 54.831 56.400 0.001 0.000 0.756 73 E CB 3.876 33.558 29.700 -0.029 0.000 1.208 73 E HN 0.161 8.554 8.360 0.056 0.000 0.428 74 V N -1.242 118.610 119.914 -0.104 0.000 2.547 74 V HA 0.837 nan 4.120 nan 0.000 0.299 74 V C -2.009 173.998 176.094 -0.145 0.000 1.040 74 V CA -3.085 59.056 62.300 -0.264 0.000 0.913 74 V CB 2.043 33.448 31.823 -0.697 0.000 0.992 74 V HN 0.896 9.039 8.190 -0.078 0.000 0.449 75 E N 5.295 125.450 120.200 -0.074 0.000 2.325 75 E HA 0.420 nan 4.350 nan 0.000 0.248 75 E C -1.564 175.079 176.600 0.070 0.000 0.912 75 E CA -1.790 54.680 56.400 0.116 0.000 0.782 75 E CB 3.579 33.535 29.700 0.428 0.000 1.264 75 E HN 0.133 8.442 8.360 -0.085 0.000 0.417 76 F N 4.701 124.762 119.950 0.185 0.000 2.450 76 F HA 0.097 nan 4.527 nan 0.000 0.339 76 F C -0.240 175.650 175.800 0.150 0.000 1.146 76 F CA 1.181 59.253 58.000 0.119 0.000 1.267 76 F CB 0.614 39.671 39.000 0.095 0.000 1.178 76 F HN 0.403 8.827 8.300 0.206 0.000 0.585 77 D N 0.758 121.329 120.400 0.285 0.000 2.453 77 D HA 0.121 nan 4.640 nan 0.000 0.282 77 D C 0.322 176.733 176.300 0.185 0.000 1.222 77 D CA -0.999 53.142 54.000 0.235 0.000 1.079 77 D CB 2.394 43.291 40.800 0.162 0.000 1.128 77 D HN 0.221 8.741 8.370 0.250 0.000 0.568 78 K N -1.885 118.592 120.400 0.129 0.000 2.393 78 K HA 0.073 nan 4.320 nan 0.000 0.193 78 K C 0.685 177.324 176.600 0.066 0.000 1.026 78 K CA 0.313 56.655 56.287 0.092 0.000 1.064 78 K CB 0.383 32.926 32.500 0.073 0.000 0.833 78 K HN 0.189 8.513 8.250 0.123 0.000 0.521 79 G N 1.063 109.905 108.800 0.070 0.000 2.882 79 G HA2 0.155 nan 3.960 nan 0.000 0.164 79 G HA3 0.155 nan 3.960 nan 0.000 0.164 79 G C -2.185 172.732 174.900 0.028 0.000 1.429 79 G CA -1.467 43.661 45.100 0.047 0.000 1.059 79 G HN 0.165 8.731 8.290 0.088 -0.223 0.581 80 Q N -1.628 118.182 119.800 0.016 0.000 2.364 80 Q HA -0.082 nan 4.340 nan 0.000 0.267 80 Q C 0.106 176.105 176.000 -0.003 0.000 0.999 80 Q CA 0.800 56.595 55.803 -0.013 0.000 0.886 80 Q CB 0.553 29.276 28.738 -0.026 0.000 1.243 80 Q HN 0.149 8.433 8.270 0.024 0.000 0.415 81 R N -1.014 119.445 120.500 -0.068 0.000 2.317 81 R HA 0.030 nan 4.340 nan 0.000 0.208 81 R C -0.739 175.541 176.300 -0.033 0.000 0.914 81 R CA 0.531 56.579 56.100 -0.086 0.000 1.060 81 R CB 0.684 30.684 30.300 -0.500 0.000 1.015 81 R HN 0.548 8.756 8.270 -0.104 0.000 0.498 82 T N -6.636 107.884 114.554 -0.056 0.000 2.916 82 T HA 0.481 nan 4.350 nan 0.000 0.305 82 T C -1.467 173.203 174.700 -0.050 0.000 1.119 82 T CA -2.658 59.403 62.100 -0.065 0.000 1.008 82 T CB 2.617 71.431 68.868 -0.089 0.000 1.129 82 T HN -0.700 7.505 8.240 -0.059 0.000 0.480 83 D N 2.153 122.530 120.400 -0.039 0.000 2.506 83 D HA 0.310 nan 4.640 nan 0.000 0.272 83 D C 1.278 177.523 176.300 -0.092 0.000 1.214 83 D CA -1.952 52.024 54.000 -0.040 0.000 1.067 83 D CB 1.108 41.915 40.800 0.012 0.000 1.117 83 D HN 0.234 8.581 8.370 -0.039 0.000 0.578 84 K N -2.862 117.428 120.400 -0.184 0.000 2.360 84 K HA -0.231 nan 4.320 nan 0.000 0.201 84 K C 0.327 176.680 176.600 -0.412 0.000 1.046 84 K CA 2.456 58.543 56.287 -0.334 0.000 0.945 84 K CB -0.455 31.767 32.500 -0.464 0.000 0.750 84 K HN 0.524 8.673 8.250 -0.168 0.000 0.464 85 Y N -1.872 118.395 120.300 -0.055 0.000 2.468 85 Y HA 0.027 nan 4.550 nan 0.000 0.268 85 Y C 0.460 176.330 175.900 -0.050 0.000 1.177 85 Y CA -0.406 57.668 58.100 -0.044 0.000 1.265 85 Y CB -0.175 38.261 38.460 -0.040 0.000 1.103 85 Y HN -0.500 7.923 8.280 -0.054 -0.175 0.522 86 G N -1.238 107.574 108.800 0.021 0.000 2.143 86 G HA2 -0.499 nan 3.960 nan 0.000 0.249 86 G HA3 -0.499 nan 3.960 nan 0.000 0.249 86 G C -0.710 174.164 174.900 -0.044 0.000 0.981 86 G CA 0.069 45.161 45.100 -0.015 0.000 0.665 86 G HN -0.267 7.835 8.290 -0.028 0.171 0.528 87 R N 0.811 121.292 120.500 -0.032 0.000 2.390 87 R HA 0.068 nan 4.340 nan 0.000 0.291 87 R C 0.074 176.245 176.300 -0.215 0.000 1.070 87 R CA -0.810 55.221 56.100 -0.114 0.000 1.014 87 R CB 0.577 30.851 30.300 -0.043 0.000 1.007 87 R HN -0.569 7.913 8.270 0.030 -0.194 0.466 88 G N 1.765 110.256 108.800 -0.515 0.000 2.441 88 G HA2 0.134 nan 3.960 nan 0.000 0.243 88 G HA3 0.134 nan 3.960 nan 0.000 0.243 88 G C -2.274 172.492 174.900 -0.223 0.000 1.281 88 G CA -0.223 44.540 45.100 -0.561 0.000 0.854 88 G HN 0.193 8.065 8.290 -0.696 0.000 0.560 89 L N 4.472 125.738 121.223 0.072 0.000 2.276 89 L HA 0.561 nan 4.340 nan 0.000 0.286 89 L C -2.148 174.767 176.870 0.075 0.000 1.024 89 L CA -0.664 54.222 54.840 0.076 0.000 0.826 89 L CB -0.082 42.011 42.059 0.056 0.000 1.211 89 L HN 0.344 8.585 8.230 0.204 0.111 0.422 90 A N 2.038 124.829 122.820 -0.049 0.000 2.581 90 A HA 0.610 nan 4.320 nan 0.000 0.290 90 A C -2.240 175.176 177.584 -0.280 0.000 1.119 90 A CA -0.604 51.285 52.037 -0.246 0.000 0.670 90 A CB 3.633 22.395 19.000 -0.397 0.000 1.280 90 A HN -0.206 7.950 8.150 0.009 0.000 0.425 91 Y N -2.519 117.764 120.300 -0.028 0.000 2.335 91 Y HA 0.452 nan 4.550 nan 0.000 0.339 91 Y C -1.039 174.749 175.900 -0.185 0.000 0.987 91 Y CA -1.118 56.938 58.100 -0.073 0.000 1.140 91 Y CB 0.923 39.416 38.460 0.054 0.000 1.173 91 Y HN 0.075 8.230 8.280 -0.032 0.105 0.486 92 I N 2.171 122.654 120.570 -0.145 0.000 2.392 92 I HA 0.447 nan 4.170 nan 0.000 0.295 92 I C -1.283 174.649 176.117 -0.309 0.000 0.985 92 I CA -2.200 59.001 61.300 -0.165 0.000 1.221 92 I CB 1.246 39.158 38.000 -0.146 0.000 1.366 92 I HN 0.083 8.477 8.210 -0.119 -0.255 0.467 93 Y N 4.784 125.055 120.300 -0.048 0.000 2.364 93 Y HA 0.339 nan 4.550 nan 0.000 0.340 93 Y C -1.757 174.116 175.900 -0.046 0.000 0.975 93 Y CA -1.888 56.191 58.100 -0.036 0.000 1.089 93 Y CB 2.698 41.131 38.460 -0.044 0.000 1.192 93 Y HN 0.913 9.303 8.280 0.185 0.000 0.454 94 A N 3.028 125.898 122.820 0.084 0.000 2.285 94 A HA 0.386 nan 4.320 nan 0.000 0.310 94 A C -0.814 176.795 177.584 0.042 0.000 1.266 94 A CA -1.436 50.621 52.037 0.033 0.000 0.832 94 A CB 0.861 19.856 19.000 -0.009 0.000 1.163 94 A HN 0.969 9.050 8.150 0.067 0.108 0.499 95 D N 5.794 126.213 120.400 0.032 0.000 2.708 95 D HA -0.416 nan 4.640 nan 0.000 0.236 95 D C 0.144 176.466 176.300 0.036 0.000 1.146 95 D CA 1.524 55.536 54.000 0.020 0.000 0.662 95 D CB -1.795 39.007 40.800 0.003 0.000 1.059 95 D HN 0.854 9.240 8.370 0.027 0.000 0.428 96 G N -6.163 102.679 108.800 0.069 0.000 2.184 96 G HA2 -0.553 nan 3.960 nan 0.000 0.264 96 G HA3 -0.553 nan 3.960 nan 0.000 0.264 96 G C -0.941 174.067 174.900 0.180 0.000 0.975 96 G CA 0.199 45.349 45.100 0.083 0.000 0.642 96 G HN 0.512 8.843 8.290 0.082 0.008 0.536 97 K N 1.437 121.927 120.400 0.151 0.000 2.240 97 K HA 0.212 nan 4.320 nan 0.000 0.271 97 K C -0.891 175.737 176.600 0.046 0.000 1.018 97 K CA -1.671 54.681 56.287 0.109 0.000 0.874 97 K CB 1.100 33.633 32.500 0.055 0.000 1.098 97 K HN -0.075 8.042 8.250 0.110 0.199 0.458 98 M N 5.844 125.407 119.600 -0.063 0.000 2.307 98 M HA -0.089 nan 4.480 nan 0.000 0.346 98 M C 0.532 176.745 176.300 -0.146 0.000 1.552 98 M CA 1.048 56.122 55.300 -0.376 0.000 1.116 98 M CB 0.342 32.677 32.600 -0.442 0.000 1.889 98 M HN 0.713 9.018 8.290 0.025 0.000 0.460 99 V N 7.214 127.048 119.914 -0.132 0.000 2.343 99 V HA -0.597 nan 4.120 nan 0.000 0.247 99 V C 1.609 177.721 176.094 0.030 0.000 1.051 99 V CA 4.532 66.831 62.300 -0.002 0.000 1.036 99 V CB -0.796 31.026 31.823 -0.003 0.000 0.654 99 V HN 0.859 8.917 8.190 -0.220 0.000 0.451 100 N N -1.609 117.089 118.700 -0.004 0.000 2.061 100 N HA -0.396 nan 4.740 nan 0.000 0.193 100 N C 1.872 177.408 175.510 0.044 0.000 1.030 100 N CA 3.650 56.729 53.050 0.048 0.000 0.856 100 N CB -0.760 37.800 38.487 0.121 0.000 1.023 100 N HN -0.035 8.306 8.380 -0.065 0.000 0.424 101 E N 0.144 120.361 120.200 0.030 0.000 2.047 101 E HA -0.277 nan 4.350 nan 0.000 0.191 101 E C 1.470 178.080 176.600 0.017 0.000 0.987 101 E CA 2.540 58.954 56.400 0.025 0.000 0.799 101 E CB -0.339 29.406 29.700 0.075 0.000 0.752 101 E HN -0.577 7.783 8.360 -0.001 0.000 0.449 102 A N -0.166 122.692 122.820 0.063 0.000 1.892 102 A HA -0.292 nan 4.320 nan 0.000 0.218 102 A C 2.595 180.174 177.584 -0.007 0.000 1.188 102 A CA 3.142 55.254 52.037 0.125 0.000 0.631 102 A CB -0.793 18.383 19.000 0.292 0.000 0.822 102 A HN -0.257 7.930 8.150 0.062 0.000 0.447 103 L N -2.856 118.344 121.223 -0.038 0.000 2.056 103 L HA -0.408 nan 4.340 nan 0.000 0.207 103 L C 2.163 178.923 176.870 -0.185 0.000 1.078 103 L CA 3.206 57.908 54.840 -0.229 0.000 0.749 103 L CB -0.227 41.779 42.059 -0.087 0.000 0.901 103 L HN -0.404 7.858 8.230 0.055 0.000 0.433 104 V N -0.495 119.375 119.914 -0.074 0.000 2.295 104 V HA -0.463 nan 4.120 nan 0.000 0.246 104 V C 2.875 178.953 176.094 -0.027 0.000 1.049 104 V CA 4.059 66.344 62.300 -0.025 0.000 1.024 104 V CB -0.785 31.036 31.823 -0.003 0.000 0.648 104 V HN -0.607 7.559 8.190 -0.040 0.000 0.447 105 R N -0.040 120.426 120.500 -0.057 0.000 2.127 105 R HA -0.256 nan 4.340 nan 0.000 0.238 105 R C 1.868 178.130 176.300 -0.063 0.000 1.134 105 R CA 2.276 58.345 56.100 -0.052 0.000 0.975 105 R CB -0.402 29.874 30.300 -0.040 0.000 0.865 105 R HN 0.402 8.638 8.270 -0.056 0.000 0.447 106 Q N -4.930 114.778 119.800 -0.153 0.000 2.425 106 Q HA 0.044 nan 4.340 nan 0.000 0.204 106 Q C 0.790 176.674 176.000 -0.194 0.000 0.933 106 Q CA -0.342 55.331 55.803 -0.217 0.000 0.939 106 Q CB 0.529 28.963 28.738 -0.506 0.000 1.044 106 Q HN -0.577 7.447 8.270 -0.201 0.125 0.513 107 G N -2.599 106.121 108.800 -0.135 0.000 2.149 107 G HA2 -0.330 nan 3.960 nan 0.000 0.235 107 G HA3 -0.330 nan 3.960 nan 0.000 0.235 107 G C -0.566 174.087 174.900 -0.412 0.000 1.018 107 G CA 0.569 45.560 45.100 -0.182 0.000 0.728 107 G HN -0.192 7.868 8.290 -0.088 0.177 0.508 108 L N -2.338 118.683 121.223 -0.335 0.000 2.693 108 L HA 0.242 nan 4.340 nan 0.000 0.235 108 L C -1.815 174.926 176.870 -0.214 0.000 1.127 108 L CA -0.639 54.014 54.840 -0.310 0.000 0.914 108 L CB 0.299 42.157 42.059 -0.335 0.000 1.193 108 L HN -0.169 7.864 8.230 -0.288 0.024 0.502 109 A N -3.403 119.304 122.820 -0.189 0.000 2.612 109 A HA 0.298 nan 4.320 nan 0.000 0.293 109 A C -2.562 174.984 177.584 -0.063 0.000 1.075 109 A CA -0.670 51.302 52.037 -0.108 0.000 0.680 109 A CB 2.765 21.736 19.000 -0.048 0.000 1.279 109 A HN -0.837 7.142 8.150 -0.194 0.054 0.411 110 K N -0.880 119.498 120.400 -0.037 0.000 2.203 110 K HA 0.543 nan 4.320 nan 0.000 0.251 110 K C -0.646 175.975 176.600 0.035 0.000 0.944 110 K CA -1.895 54.423 56.287 0.051 0.000 0.829 110 K CB 2.616 35.117 32.500 0.000 0.000 1.125 110 K HN -0.159 8.060 8.250 -0.052 0.000 0.430 111 V N 2.574 122.523 119.914 0.059 0.000 2.521 111 V HA 0.047 nan 4.120 nan 0.000 0.286 111 V C -1.001 175.064 176.094 -0.048 0.000 1.034 111 V CA 0.855 63.166 62.300 0.018 0.000 1.045 111 V CB -1.239 30.596 31.823 0.020 0.000 0.974 111 V HN -0.049 8.544 8.190 0.113 -0.335 0.480 112 A N 7.226 129.990 122.820 -0.092 0.000 2.581 112 A HA 0.328 nan 4.320 nan 0.000 0.290 112 A C -2.312 175.127 177.584 -0.241 0.000 1.119 112 A CA -0.102 51.771 52.037 -0.272 0.000 0.670 112 A CB 2.641 21.353 19.000 -0.481 0.000 1.280 112 A HN -0.103 7.898 8.150 -0.030 0.131 0.425 113 Y N -5.118 115.028 120.300 -0.257 0.000 3.234 113 Y HA -0.276 nan 4.550 nan 0.000 0.207 113 Y C -1.077 174.369 175.900 -0.756 0.000 1.316 113 Y CA -0.224 57.512 58.100 -0.606 0.000 1.309 113 Y CB -2.795 35.455 38.460 -0.349 0.000 1.408 113 Y HN 0.076 7.946 8.280 -0.683 0.000 0.544 114 V N 0.452 120.112 119.914 -0.424 0.000 2.338 114 V HA -0.054 nan 4.120 nan 0.000 0.255 114 V C -0.451 175.549 176.094 -0.158 0.000 1.082 114 V CA -0.536 61.637 62.300 -0.210 0.000 0.951 114 V CB -1.597 30.183 31.823 -0.071 0.000 1.102 114 V HN -0.417 7.559 8.190 -0.357 0.000 0.489 115 Y N 7.882 128.237 120.300 0.091 0.000 2.334 115 Y HA 0.178 nan 4.550 nan 0.000 0.336 115 Y C -0.711 175.222 175.900 0.055 0.000 0.960 115 Y CA -2.703 55.438 58.100 0.068 0.000 1.164 115 Y CB 1.116 39.614 38.460 0.063 0.000 1.155 115 Y HN -0.337 7.932 8.280 -0.019 0.000 0.478 116 K N 5.589 126.109 120.400 0.200 0.000 2.355 116 K HA 0.047 nan 4.320 nan 0.000 0.270 116 K C -0.729 175.937 176.600 0.110 0.000 1.003 116 K CA -1.930 54.432 56.287 0.125 0.000 0.957 116 K CB -1.213 31.342 32.500 0.091 0.000 0.939 116 K HN 0.448 8.825 8.250 0.211 0.000 0.482 117 P HA 0.126 nan 4.420 nan 0.000 0.263 117 P C -0.970 176.385 177.300 0.092 0.000 1.448 117 P CA -0.418 62.729 63.100 0.079 0.000 0.983 117 P CB 0.491 32.227 31.700 0.059 0.000 1.481 118 N N 3.631 122.398 118.700 0.112 0.000 3.178 118 N HA -0.024 nan 4.740 nan 0.000 0.300 118 N C -1.615 173.973 175.510 0.128 0.000 1.242 118 N CA -0.219 52.899 53.050 0.113 0.000 1.192 118 N CB -1.748 36.802 38.487 0.106 0.000 1.463 118 N HN 0.060 8.436 8.380 0.129 0.081 0.539 119 N N -2.174 116.604 118.700 0.131 0.000 2.217 119 N HA 0.163 nan 4.740 nan 0.000 0.239 119 N C 1.078 176.658 175.510 0.117 0.000 1.330 119 N CA -0.145 52.988 53.050 0.138 0.000 0.838 119 N CB 0.782 39.328 38.487 0.098 0.000 1.287 119 N HN -0.273 8.113 8.380 0.111 0.060 0.498 120 T N 3.586 118.184 114.554 0.072 0.000 2.760 120 T HA -0.285 nan 4.350 nan 0.000 0.269 120 T C 0.900 175.520 174.700 -0.134 0.000 1.047 120 T CA 4.626 66.674 62.100 -0.087 0.000 1.139 120 T CB -0.331 68.398 68.868 -0.231 0.000 0.855 120 T HN -0.091 8.471 8.240 0.115 -0.253 0.471 121 H N -2.298 116.798 119.070 0.044 0.000 2.505 121 H HA 0.455 nan 4.556 nan 0.000 0.286 121 H C 0.153 175.529 175.328 0.080 0.000 1.072 121 H CA -2.576 53.448 56.048 -0.041 0.000 1.141 121 H CB -0.454 29.105 29.762 -0.338 0.000 1.550 121 H HN -0.559 7.742 8.280 0.078 0.026 0.547 122 E N 2.160 122.474 120.200 0.190 0.000 2.049 122 E HA -0.512 nan 4.350 nan 0.000 0.198 122 E C 1.716 178.377 176.600 0.102 0.000 1.007 122 E CA 4.134 60.617 56.400 0.137 0.000 0.809 122 E CB -0.110 29.647 29.700 0.096 0.000 0.749 122 E HN 0.002 8.278 8.360 0.157 0.178 0.450 123 Q N -2.982 116.877 119.800 0.098 0.000 2.124 123 Q HA -0.308 nan 4.340 nan 0.000 0.202 123 Q C 2.320 178.364 176.000 0.073 0.000 0.977 123 Q CA 3.159 59.002 55.803 0.068 0.000 0.850 123 Q CB -1.332 27.443 28.738 0.062 0.000 0.901 123 Q HN 0.402 8.735 8.270 0.105 0.000 0.429 124 H N 1.173 120.258 119.070 0.025 0.000 2.290 124 H HA -0.220 nan 4.556 nan 0.000 0.298 124 H C 2.462 177.784 175.328 -0.010 0.000 1.087 124 H CA 3.316 59.360 56.048 -0.007 0.000 1.291 124 H CB -0.338 29.398 29.762 -0.042 0.000 1.369 124 H HN -0.179 8.237 8.280 0.225 0.000 0.492 125 L N -2.043 119.163 121.223 -0.028 0.000 2.131 125 L HA -0.411 nan 4.340 nan 0.000 0.210 125 L C 2.370 179.190 176.870 -0.084 0.000 1.092 125 L CA 3.039 57.835 54.840 -0.073 0.000 0.759 125 L CB -0.607 41.487 42.059 0.059 0.000 0.903 125 L HN -0.062 8.246 8.230 0.131 0.000 0.435 126 R N -0.949 119.520 120.500 -0.050 0.000 2.075 126 R HA -0.368 nan 4.340 nan 0.000 0.232 126 R C 2.197 178.435 176.300 -0.102 0.000 1.126 126 R CA 4.008 60.071 56.100 -0.061 0.000 0.963 126 R CB -0.132 30.146 30.300 -0.036 0.000 0.858 126 R HN 0.189 8.351 8.270 -0.013 0.100 0.435 127 K N -0.532 119.801 120.400 -0.112 0.000 2.097 127 K HA -0.311 nan 4.320 nan 0.000 0.206 127 K C 2.562 179.071 176.600 -0.152 0.000 1.049 127 K CA 3.124 59.339 56.287 -0.120 0.000 0.933 127 K CB -0.769 31.673 32.500 -0.096 0.000 0.717 127 K HN -0.009 8.181 8.250 -0.099 0.000 0.442 128 S N 1.117 116.695 115.700 -0.204 0.000 2.383 128 S HA -0.352 nan 4.470 nan 0.000 0.227 128 S C 1.697 176.222 174.600 -0.125 0.000 1.026 128 S CA 3.511 61.603 58.200 -0.180 0.000 0.981 128 S CB -0.233 62.830 63.200 -0.230 0.000 0.818 128 S HN -0.377 7.774 8.310 -0.264 0.000 0.472 129 E N 2.130 122.262 120.200 -0.114 0.000 2.106 129 E HA -0.280 nan 4.350 nan 0.000 0.192 129 E C 2.017 178.461 176.600 -0.261 0.000 0.984 129 E CA 2.870 59.211 56.400 -0.098 0.000 0.806 129 E CB 0.025 29.696 29.700 -0.049 0.000 0.750 129 E HN -0.368 7.838 8.360 -0.119 0.082 0.458 130 A N -1.150 121.526 122.820 -0.240 0.000 1.969 130 A HA -0.257 nan 4.320 nan 0.000 0.218 130 A C 2.212 179.652 177.584 -0.240 0.000 1.169 130 A CA 3.120 54.992 52.037 -0.274 0.000 0.635 130 A CB -0.855 18.031 19.000 -0.189 0.000 0.810 130 A HN 0.147 8.187 8.150 -0.183 0.000 0.445 131 Q N -0.447 119.248 119.800 -0.174 0.000 2.083 131 Q HA -0.252 nan 4.340 nan 0.000 0.198 131 Q C 2.186 178.115 176.000 -0.120 0.000 0.969 131 Q CA 2.181 57.908 55.803 -0.127 0.000 0.838 131 Q CB -0.570 28.112 28.738 -0.094 0.000 0.900 131 Q HN -0.360 7.704 8.270 -0.160 0.110 0.436 132 A N -0.297 122.456 122.820 -0.112 0.000 1.933 132 A HA -0.314 nan 4.320 nan 0.000 0.218 132 A C 2.105 179.634 177.584 -0.091 0.000 1.175 132 A CA 3.220 55.246 52.037 -0.019 0.000 0.628 132 A CB -0.768 18.308 19.000 0.126 0.000 0.814 132 A HN -0.051 7.960 8.150 -0.117 0.068 0.444 133 K N -1.622 118.488 120.400 -0.484 0.000 2.002 133 K HA -0.320 nan 4.320 nan 0.000 0.209 133 K C 3.066 179.509 176.600 -0.262 0.000 1.048 133 K CA 3.513 59.389 56.287 -0.686 0.000 0.930 133 K CB 0.045 31.960 32.500 -0.975 0.000 0.714 133 K HN 0.012 7.944 8.250 -0.523 0.005 0.438 134 K N -1.489 118.783 120.400 -0.213 0.000 2.209 134 K HA -0.252 nan 4.320 nan 0.000 0.204 134 K C 2.309 178.869 176.600 -0.067 0.000 1.048 134 K CA 2.690 58.904 56.287 -0.122 0.000 0.940 134 K CB -0.326 32.108 32.500 -0.111 0.000 0.729 134 K HN -0.096 8.005 8.250 -0.249 0.000 0.451 135 E N -2.047 118.120 120.200 -0.055 0.000 2.489 135 E HA -0.040 nan 4.350 nan 0.000 0.193 135 E C -0.815 175.794 176.600 0.015 0.000 1.057 135 E CA -0.314 56.076 56.400 -0.017 0.000 0.866 135 E CB -0.134 29.558 29.700 -0.013 0.000 0.916 135 E HN -0.504 7.703 8.360 -0.078 0.106 0.500 136 K N -3.500 116.920 120.400 0.033 0.000 3.156 136 K HA -0.402 nan 4.320 nan 0.000 0.266 136 K C -0.340 176.321 176.600 0.101 0.000 0.966 136 K CA 0.447 56.792 56.287 0.097 0.000 0.719 136 K CB -2.926 29.610 32.500 0.061 0.000 1.333 136 K HN -0.032 7.981 8.250 -0.006 0.233 0.468 137 L N -1.763 119.535 121.223 0.124 0.000 2.349 137 L HA 0.057 nan 4.340 nan 0.000 0.275 137 L C 1.020 177.827 176.870 -0.104 0.000 1.115 137 L CA 0.319 55.179 54.840 0.033 0.000 0.820 137 L CB 0.401 42.475 42.059 0.025 0.000 1.135 137 L HN -0.002 8.326 8.230 0.173 0.006 0.445 138 N N 2.432 121.002 118.700 -0.216 0.000 1.537 138 N HA -0.583 nan 4.740 nan 0.000 0.143 138 N C 2.294 177.243 175.510 -0.934 0.000 0.407 138 N CA 3.324 56.000 53.050 -0.624 0.000 1.184 138 N CB -1.244 36.759 38.487 -0.807 0.000 1.383 138 N HN 0.482 8.802 8.380 -0.100 0.000 0.425 139 I N 0.799 120.639 120.570 -1.217 0.000 2.236 139 I HA -0.420 nan 4.170 nan 0.000 0.249 139 I C 1.345 177.004 176.117 -0.763 0.000 1.102 139 I CA 3.305 63.968 61.300 -1.061 0.000 1.365 139 I CB 0.050 37.316 38.000 -1.225 0.000 1.051 139 I HN 0.067 7.590 8.210 -1.145 0.000 0.420 140 W N -2.683 118.492 121.300 -0.209 0.000 3.345 140 W HA -0.063 nan 4.660 nan 0.000 0.282 140 W C -0.260 176.212 176.519 -0.077 0.000 1.302 140 W CA -0.943 56.332 57.345 -0.118 0.000 1.724 140 W CB 0.075 29.468 29.460 -0.112 0.000 1.104 140 W HN 0.007 7.728 8.180 -0.571 0.116 0.694 141 S N 0.000 115.736 115.700 0.059 0.000 2.498 141 S HA 0.000 nan 4.470 nan 0.000 0.327 141 S CA 0.000 58.243 58.200 0.072 0.000 1.107 141 S CB 0.000 63.233 63.200 0.056 0.000 0.593 141 S HN 0.000 8.104 8.310 -0.063 0.168 0.517