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 1cu6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS ADAVRRAALI 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 0.000 175.813 176.300 -0.812 0.000 1.140 1 M CA 0.000 54.801 55.300 -0.832 0.000 0.988 1 M CB 0.000 31.640 32.600 -1.601 0.000 1.302 2 N N 2.558 120.900 118.700 -0.597 0.000 2.831 2 N HA 0.565 5.304 4.740 -0.002 0.000 0.276 2 N C 0.108 175.474 175.510 -0.240 0.000 1.416 2 N CA -0.814 52.066 53.050 -0.285 0.000 0.799 2 N CB 0.409 38.875 38.487 -0.034 0.000 1.554 2 N HN 0.603 nan 8.380 nan 0.000 0.541 3 I N -0.327 120.213 120.570 -0.050 0.000 2.194 3 I HA -0.123 4.046 4.170 -0.002 0.000 0.246 3 I C 1.187 177.212 176.117 -0.153 0.000 1.093 3 I CA 1.471 62.697 61.300 -0.124 0.000 1.355 3 I CB -0.618 37.259 38.000 -0.204 0.000 1.046 3 I HN 0.628 nan 8.210 nan 0.000 0.413 4 F N 0.828 120.729 119.950 -0.082 0.000 2.075 4 F HA -0.179 4.347 4.527 -0.002 0.000 0.297 4 F C 2.582 178.442 175.800 0.100 0.000 1.113 4 F CA 1.965 59.990 58.000 0.041 0.000 1.218 4 F CB -0.754 38.249 39.000 0.005 0.000 0.984 4 F HN 0.080 nan 8.300 nan 0.000 0.472 5 E N -0.220 120.065 120.200 0.142 0.000 2.150 5 E HA -0.234 4.114 4.350 -0.002 0.000 0.193 5 E C 2.173 178.711 176.600 -0.103 0.000 0.985 5 E CA 0.971 57.365 56.400 -0.009 0.000 0.814 5 E CB -0.179 29.434 29.700 -0.144 0.000 0.752 5 E HN 0.409 nan 8.360 nan 0.000 0.466 6 M N 0.451 119.918 119.600 -0.221 0.000 2.077 6 M HA -0.161 4.317 4.480 -0.002 0.000 0.261 6 M C 2.058 178.285 176.300 -0.121 0.000 1.070 6 M CA 1.462 56.559 55.300 -0.338 0.000 1.125 6 M CB 0.015 32.348 32.600 -0.445 0.000 1.339 6 M HN 0.148 nan 8.290 nan 0.000 0.409 7 L N -0.067 121.118 121.223 -0.064 0.000 2.141 7 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 7 L C 2.600 179.412 176.870 -0.095 0.000 1.094 7 L CA 1.025 55.817 54.840 -0.080 0.000 0.763 7 L CB -0.580 41.382 42.059 -0.162 0.000 0.908 7 L HN 0.355 nan 8.230 nan 0.000 0.437 8 R N 0.788 121.251 120.500 -0.063 0.000 2.120 8 R HA -0.147 4.191 4.340 -0.002 0.000 0.234 8 R C 1.927 178.177 176.300 -0.083 0.000 1.123 8 R CA 1.552 57.546 56.100 -0.177 0.000 0.975 8 R CB -0.447 29.789 30.300 -0.106 0.000 0.866 8 R HN 0.306 nan 8.270 nan 0.000 0.446 9 I N 0.155 120.722 120.570 -0.005 0.000 2.233 9 I HA -0.188 3.981 4.170 -0.002 0.000 0.243 9 I C 1.323 177.482 176.117 0.070 0.000 1.093 9 I CA 1.386 62.718 61.300 0.053 0.000 1.380 9 I CB -0.215 37.876 38.000 0.152 0.000 1.067 9 I HN 0.162 nan 8.210 nan 0.000 0.413 10 D N 0.290 120.753 120.400 0.105 0.000 2.224 10 D HA -0.109 4.530 4.640 -0.002 0.000 0.205 10 D C 2.025 178.368 176.300 0.071 0.000 0.965 10 D CA 0.939 55.008 54.000 0.116 0.000 0.852 10 D CB 0.043 40.950 40.800 0.177 0.000 0.947 10 D HN 0.296 nan 8.370 nan 0.000 0.494 11 E N -0.126 120.086 120.200 0.021 0.000 2.340 11 E HA 0.232 4.580 4.350 -0.002 0.000 0.198 11 E C 1.340 177.946 176.600 0.011 0.000 0.961 11 E CA 0.508 56.938 56.400 0.050 0.000 0.905 11 E CB 0.880 30.590 29.700 0.018 0.000 0.884 11 E HN 0.192 nan 8.360 nan 0.000 0.491 12 G N 1.283 110.049 108.800 -0.057 0.000 2.627 12 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.214 12 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.214 12 G C -1.168 173.665 174.900 -0.111 0.000 1.331 12 G CA -0.266 44.782 45.100 -0.087 0.000 0.891 12 G HN 0.202 nan 8.290 nan 0.000 0.539 13 L N -0.668 120.486 121.223 -0.115 0.000 2.639 13 L HA 0.844 5.182 4.340 -0.002 0.000 0.264 13 L C -0.561 176.256 176.870 -0.089 0.000 0.948 13 L CA -0.532 54.255 54.840 -0.088 0.000 0.912 13 L CB 1.742 43.749 42.059 -0.085 0.000 1.294 13 L HN 0.841 nan 8.230 nan 0.000 0.412 14 R N 5.410 125.879 120.500 -0.052 0.000 2.483 14 R HA 0.483 4.821 4.340 -0.002 0.000 0.303 14 R C 0.237 176.579 176.300 0.070 0.000 0.987 14 R CA -0.693 55.379 56.100 -0.047 0.000 0.881 14 R CB 1.748 31.908 30.300 -0.233 0.000 1.177 14 R HN 0.751 nan 8.270 nan 0.000 0.451 15 L N 1.202 122.451 121.223 0.044 0.000 2.552 15 L HA 0.051 4.390 4.340 -0.002 0.000 0.227 15 L C 0.675 177.592 176.870 0.079 0.000 1.146 15 L CA 0.844 55.719 54.840 0.059 0.000 0.858 15 L CB -0.329 41.749 42.059 0.032 0.000 0.969 15 L HN 0.288 nan 8.230 nan 0.000 0.451 16 K N 0.724 121.188 120.400 0.105 0.000 2.259 16 K HA 0.433 4.752 4.320 -0.002 0.000 0.252 16 K C -0.243 176.469 176.600 0.187 0.000 0.936 16 K CA -0.609 55.747 56.287 0.114 0.000 0.810 16 K CB 1.272 33.822 32.500 0.082 0.000 1.143 16 K HN -0.127 nan 8.250 nan 0.000 0.427 17 I N 5.049 125.699 120.570 0.133 0.000 2.948 17 I HA -0.083 4.086 4.170 -0.002 0.000 0.303 17 I C -0.050 176.224 176.117 0.260 0.000 1.224 17 I CA 0.738 62.125 61.300 0.145 0.000 1.442 17 I CB -0.122 37.894 38.000 0.026 0.000 1.328 17 I HN 0.681 nan 8.210 nan 0.000 0.578 18 Y N 3.751 124.151 120.300 0.168 0.000 2.644 18 Y HA 0.633 5.182 4.550 -0.002 0.000 0.338 18 Y C -1.151 174.869 175.900 0.199 0.000 1.119 18 Y CA -1.502 56.694 58.100 0.159 0.000 1.060 18 Y CB 1.074 39.590 38.460 0.093 0.000 1.294 18 Y HN 0.241 nan 8.280 nan 0.000 0.472 19 K N 2.566 123.039 120.400 0.121 0.000 2.235 19 K HA 0.174 4.493 4.320 -0.002 0.000 0.266 19 K C -0.962 175.636 176.600 -0.003 0.000 0.980 19 K CA -0.809 55.427 56.287 -0.084 0.000 0.849 19 K CB 1.327 33.758 32.500 -0.114 0.000 1.098 19 K HN 0.880 nan 8.250 nan 0.000 0.445 20 D N 1.178 121.519 120.400 -0.097 0.000 2.372 20 D HA -0.106 4.533 4.640 -0.002 0.000 0.243 20 D C 1.218 177.517 176.300 -0.000 0.000 1.297 20 D CA 0.061 54.085 54.000 0.040 0.000 0.958 20 D CB 0.328 41.150 40.800 0.036 0.000 1.114 20 D HN 0.601 nan 8.370 nan 0.000 0.496 21 T N -2.351 112.222 114.554 0.032 0.000 2.822 21 T HA -0.219 4.130 4.350 -0.002 0.000 0.270 21 T C 1.122 175.768 174.700 -0.089 0.000 1.064 21 T CA 1.302 63.398 62.100 -0.008 0.000 1.131 21 T CB -0.290 68.591 68.868 0.021 0.000 0.858 21 T HN 0.477 nan 8.240 nan 0.000 0.483 22 E N 0.790 120.889 120.200 -0.169 0.000 2.474 22 E HA 0.243 4.591 4.350 -0.002 0.000 0.194 22 E C 1.730 177.945 176.600 -0.643 0.000 1.041 22 E CA 0.599 56.775 56.400 -0.373 0.000 0.874 22 E CB 0.099 29.558 29.700 -0.402 0.000 0.914 22 E HN 0.776 nan 8.360 nan 0.000 0.498 23 G N 1.177 109.701 108.800 -0.460 0.000 2.175 23 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.244 23 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.244 23 G C -0.037 174.558 174.900 -0.508 0.000 0.982 23 G CA -0.051 44.783 45.100 -0.443 0.000 0.641 23 G HN 0.289 nan 8.290 nan 0.000 0.527 24 Y N -0.066 120.114 120.300 -0.200 0.000 2.319 24 Y HA 0.497 5.045 4.550 -0.002 0.000 0.328 24 Y C 1.108 176.857 175.900 -0.251 0.000 1.133 24 Y CA -1.135 56.831 58.100 -0.224 0.000 1.265 24 Y CB 0.497 38.887 38.460 -0.116 0.000 1.218 24 Y HN 0.196 nan 8.280 nan 0.000 0.508 25 Y N 2.289 122.624 120.300 0.059 0.000 2.650 25 Y HA 0.065 4.613 4.550 -0.002 0.000 0.331 25 Y C 0.537 176.355 175.900 -0.136 0.000 1.165 25 Y CA 0.194 58.259 58.100 -0.058 0.000 1.473 25 Y CB 0.293 38.748 38.460 -0.010 0.000 1.224 25 Y HN 0.567 nan 8.280 nan 0.000 0.533 26 T N 5.086 119.551 114.554 -0.149 0.000 2.906 26 T HA 0.681 5.030 4.350 -0.002 0.000 0.295 26 T C -1.136 173.405 174.700 -0.265 0.000 1.075 26 T CA -0.724 61.163 62.100 -0.356 0.000 1.005 26 T CB 2.118 70.511 68.868 -0.791 0.000 1.136 26 T HN 0.524 nan 8.240 nan 0.000 0.498 27 I N -0.206 120.389 120.570 0.041 0.000 3.102 27 I HA 0.596 4.765 4.170 -0.002 0.000 0.310 27 I C 0.543 176.871 176.117 0.352 0.000 1.246 27 I CA 0.247 61.709 61.300 0.269 0.000 0.979 27 I CB 1.669 39.779 38.000 0.184 0.000 1.267 27 I HN 0.906 nan 8.210 nan 0.000 0.451 28 G N 4.623 113.601 108.800 0.296 0.000 2.527 28 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.268 28 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.268 28 G C -0.097 174.908 174.900 0.175 0.000 1.175 28 G CA 0.238 45.453 45.100 0.191 0.000 0.962 28 G HN 0.725 nan 8.290 nan 0.000 0.560 29 I N 2.852 123.495 120.570 0.122 0.000 2.234 29 I HA 0.447 4.615 4.170 -0.002 0.000 0.287 29 I C 1.478 177.724 176.117 0.215 0.000 1.131 29 I CA 0.842 62.128 61.300 -0.022 0.000 1.335 29 I CB -0.025 37.666 38.000 -0.514 0.000 1.511 29 I HN 1.779 nan 8.210 nan 0.000 0.588 30 G N 2.643 111.635 108.800 0.321 0.000 2.198 30 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.260 30 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.260 30 G C 0.143 175.243 174.900 0.332 0.000 1.025 30 G CA -0.004 45.347 45.100 0.419 0.000 0.769 30 G HN 0.717 nan 8.290 nan 0.000 0.507 31 H N -0.421 118.780 119.070 0.218 0.000 2.846 31 H HA 0.510 5.065 4.556 -0.002 0.000 0.278 31 H C 0.640 175.992 175.328 0.040 0.000 1.117 31 H CA -0.702 55.413 56.048 0.110 0.000 1.406 31 H CB 0.500 30.339 29.762 0.130 0.000 1.445 31 H HN 0.432 nan 8.280 nan 0.000 0.469 32 L N 5.810 126.773 121.223 -0.433 0.000 2.418 32 L HA 0.115 4.453 4.340 -0.002 0.000 0.274 32 L C -0.200 176.521 176.870 -0.249 0.000 1.135 32 L CA 0.375 55.062 54.840 -0.255 0.000 0.870 32 L CB 0.265 42.188 42.059 -0.228 0.000 1.154 32 L HN 0.848 nan 8.230 nan 0.000 0.462 33 L N 3.286 124.472 121.223 -0.062 0.000 2.168 33 L HA 0.218 4.557 4.340 -0.002 0.000 0.203 33 L C 0.878 177.742 176.870 -0.009 0.000 1.078 33 L CA 0.837 55.684 54.840 0.012 0.000 0.780 33 L CB -0.049 42.055 42.059 0.074 0.000 0.939 33 L HN 0.827 nan 8.230 nan 0.000 0.451 34 T N -1.829 112.729 114.554 0.005 0.000 2.886 34 T HA 0.214 4.563 4.350 -0.002 0.000 0.330 34 T C -0.437 174.224 174.700 -0.065 0.000 1.488 34 T CA -0.661 61.427 62.100 -0.021 0.000 1.054 34 T CB 1.449 70.346 68.868 0.048 0.000 1.348 34 T HN 0.018 nan 8.240 nan 0.000 0.489 35 K N 1.151 121.420 120.400 -0.218 0.000 2.374 35 K HA 0.241 4.560 4.320 -0.002 0.000 0.196 35 K C 1.009 177.607 176.600 -0.003 0.000 1.023 35 K CA -0.169 55.886 56.287 -0.386 0.000 1.103 35 K CB 0.388 32.330 32.500 -0.931 0.000 0.848 35 K HN 0.433 nan 8.250 nan 0.000 0.528 36 S N 1.876 117.601 115.700 0.042 0.000 2.566 36 S HA 0.030 4.499 4.470 -0.002 0.000 0.280 36 S C -1.723 173.000 174.600 0.204 0.000 1.343 36 S CA -1.057 57.207 58.200 0.106 0.000 1.036 36 S CB 0.627 63.880 63.200 0.089 0.000 0.866 36 S HN -0.087 nan 8.310 nan 0.000 0.526 37 P HA 0.100 nan 4.420 nan 0.000 0.231 37 P C 0.021 177.501 177.300 0.301 0.000 1.168 37 P CA 0.329 63.530 63.100 0.169 0.000 0.779 37 P CB 0.107 31.870 31.700 0.105 0.000 0.844 38 S N 0.108 115.950 115.700 0.238 0.000 2.516 38 S HA 0.065 4.533 4.470 -0.002 0.000 0.282 38 S C 1.149 175.792 174.600 0.071 0.000 1.286 38 S CA -0.489 57.808 58.200 0.161 0.000 1.066 38 S CB -0.110 63.131 63.200 0.070 0.000 0.884 38 S HN -0.114 nan 8.310 nan 0.000 0.491 39 L N 6.105 127.293 121.223 -0.058 0.000 2.217 39 L HA 0.084 4.422 4.340 -0.002 0.000 0.211 39 L C 1.847 178.559 176.870 -0.262 0.000 1.107 39 L CA 1.630 56.236 54.840 -0.391 0.000 0.783 39 L CB -0.632 41.280 42.059 -0.245 0.000 0.919 39 L HN 0.636 nan 8.230 nan 0.000 0.442 40 N N 0.160 118.787 118.700 -0.121 0.000 2.135 40 N HA -0.087 4.652 4.740 -0.002 0.000 0.186 40 N C 1.855 177.321 175.510 -0.073 0.000 1.027 40 N CA 1.420 54.422 53.050 -0.080 0.000 0.849 40 N CB -0.233 38.232 38.487 -0.036 0.000 1.002 40 N HN 0.470 nan 8.380 nan 0.000 0.425 41 A N 1.484 124.275 122.820 -0.049 0.000 1.917 41 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 41 A C 2.409 179.966 177.584 -0.046 0.000 1.182 41 A CA 2.201 54.223 52.037 -0.025 0.000 0.633 41 A CB -0.933 18.075 19.000 0.013 0.000 0.819 41 A HN 0.345 nan 8.150 nan 0.000 0.448 42 A N -0.427 122.325 122.820 -0.112 0.000 1.869 42 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 42 A C 2.158 179.679 177.584 -0.105 0.000 1.203 42 A CA 2.196 54.139 52.037 -0.157 0.000 0.638 42 A CB -0.540 18.178 19.000 -0.470 0.000 0.831 42 A HN 0.549 nan 8.150 nan 0.000 0.450 43 K N -0.807 119.522 120.400 -0.118 0.000 2.155 43 K HA -0.046 4.273 4.320 -0.002 0.000 0.203 43 K C 2.476 179.052 176.600 -0.040 0.000 1.052 43 K CA 1.000 57.243 56.287 -0.074 0.000 0.948 43 K CB -0.129 32.326 32.500 -0.075 0.000 0.728 43 K HN 0.475 nan 8.250 nan 0.000 0.448 44 S N 1.115 116.792 115.700 -0.038 0.000 2.348 44 S HA -0.168 4.301 4.470 -0.002 0.000 0.221 44 S C 1.776 176.371 174.600 -0.008 0.000 1.033 44 S CA 1.295 59.484 58.200 -0.020 0.000 1.010 44 S CB -0.105 63.085 63.200 -0.017 0.000 0.891 44 S HN 0.201 nan 8.310 nan 0.000 0.442 45 E N 0.823 121.020 120.200 -0.004 0.000 2.160 45 E HA -0.124 4.224 4.350 -0.002 0.000 0.195 45 E C 2.041 178.657 176.600 0.026 0.000 0.991 45 E CA 0.828 57.237 56.400 0.015 0.000 0.810 45 E CB -0.597 29.117 29.700 0.024 0.000 0.742 45 E HN 0.498 nan 8.360 nan 0.000 0.466 46 L N 1.606 122.839 121.223 0.017 0.000 2.056 46 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 46 L C 1.493 178.367 176.870 0.006 0.000 1.078 46 L CA 1.871 56.724 54.840 0.021 0.000 0.749 46 L CB -0.436 41.631 42.059 0.013 0.000 0.901 46 L HN -0.120 nan 8.230 nan 0.000 0.433 47 D N -0.267 120.133 120.400 -0.000 0.000 2.144 47 D HA -0.213 4.425 4.640 -0.002 0.000 0.199 47 D C 2.107 178.406 176.300 -0.001 0.000 0.984 47 D CA 1.255 55.253 54.000 -0.003 0.000 0.834 47 D CB -0.035 40.762 40.800 -0.006 0.000 0.955 47 D HN 0.427 nan 8.370 nan 0.000 0.465 48 K N 0.540 120.941 120.400 0.002 0.000 2.097 48 K HA -0.040 4.279 4.320 -0.002 0.000 0.205 48 K C 1.901 178.503 176.600 0.004 0.000 1.050 48 K CA 1.158 57.447 56.287 0.004 0.000 0.938 48 K CB 0.041 32.546 32.500 0.008 0.000 0.718 48 K HN 0.013 nan 8.250 nan 0.000 0.442 49 A N 0.816 123.638 122.820 0.004 0.000 2.016 49 A HA -0.026 4.293 4.320 -0.002 0.000 0.217 49 A C 1.887 179.455 177.584 -0.026 0.000 1.162 49 A CA 0.789 52.820 52.037 -0.011 0.000 0.662 49 A CB -0.138 18.843 19.000 -0.032 0.000 0.812 49 A HN 0.265 nan 8.150 nan 0.000 0.450 50 I N -1.660 118.899 120.570 -0.019 0.000 2.867 50 I HA 0.130 4.298 4.170 -0.002 0.000 0.265 50 I C 1.750 177.861 176.117 -0.009 0.000 1.162 50 I CA 1.537 62.827 61.300 -0.018 0.000 1.471 50 I CB -1.022 36.970 38.000 -0.013 0.000 1.123 50 I HN 0.509 nan 8.210 nan 0.000 0.440 51 G N 2.685 111.481 108.800 -0.006 0.000 2.140 51 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.211 51 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.211 51 G C 0.347 175.246 174.900 -0.003 0.000 1.013 51 G CA 0.360 45.458 45.100 -0.004 0.000 0.705 51 G HN 0.567 nan 8.290 nan 0.000 0.508 52 R N -1.960 118.539 120.500 -0.003 0.000 2.733 52 R HA 0.561 4.900 4.340 -0.002 0.000 0.272 52 R C -1.273 175.026 176.300 -0.002 0.000 1.029 52 R CA -1.044 55.055 56.100 -0.002 0.000 0.888 52 R CB 0.275 30.575 30.300 -0.001 0.000 1.251 52 R HN -0.001 nan 8.270 nan 0.000 0.464 53 N N 0.727 119.426 118.700 -0.002 0.000 2.415 53 N HA 0.072 4.811 4.740 -0.002 0.000 0.246 53 N C 0.615 176.123 175.510 -0.002 0.000 1.078 53 N CA 0.237 53.285 53.050 -0.003 0.000 0.942 53 N CB 1.536 40.022 38.487 -0.003 0.000 1.140 53 N HN 0.681 nan 8.380 nan 0.000 0.501 54 T N 0.022 114.574 114.554 -0.003 0.000 2.894 54 T HA -0.007 4.342 4.350 -0.002 0.000 0.258 54 T C 0.890 175.589 174.700 -0.001 0.000 1.043 54 T CA 0.261 62.361 62.100 -0.000 0.000 1.141 54 T CB -0.158 68.711 68.868 0.002 0.000 0.873 54 T HN 0.483 nan 8.240 nan 0.000 0.449 55 N N 1.132 119.828 118.700 -0.006 0.000 2.735 55 N HA -0.142 4.596 4.740 -0.002 0.000 0.248 55 N C 0.852 176.359 175.510 -0.005 0.000 1.083 55 N CA 1.428 54.474 53.050 -0.007 0.000 0.703 55 N CB -1.633 36.852 38.487 -0.003 0.000 1.005 55 N HN 1.164 nan 8.380 nan 0.000 0.550 56 G N -2.633 106.163 108.800 -0.006 0.000 2.168 56 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.257 56 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.257 56 G C -0.072 174.841 174.900 0.021 0.000 0.997 56 G CA 0.498 45.597 45.100 -0.001 0.000 0.708 56 G HN 0.747 nan 8.290 nan 0.000 0.520 57 V N 1.500 121.426 119.914 0.020 0.000 2.709 57 V HA 0.782 4.900 4.120 -0.002 0.000 0.308 57 V C 0.434 176.543 176.094 0.026 0.000 1.062 57 V CA -0.405 61.912 62.300 0.028 0.000 0.901 57 V CB 1.971 33.808 31.823 0.023 0.000 1.003 57 V HN 0.686 nan 8.190 nan 0.000 0.425 58 I N 1.354 121.944 120.570 0.034 0.000 3.108 58 I HA 0.858 5.026 4.170 -0.002 0.000 0.312 58 I C 0.197 176.329 176.117 0.026 0.000 1.095 58 I CA -0.602 60.715 61.300 0.028 0.000 1.000 58 I CB 2.507 40.527 38.000 0.033 0.000 1.229 58 I HN 0.649 nan 8.210 nan 0.000 0.454 59 T N -0.790 113.777 114.554 0.020 0.000 2.881 59 T HA 0.300 4.649 4.350 -0.002 0.000 0.278 59 T C 0.819 175.533 174.700 0.023 0.000 0.982 59 T CA -0.412 61.698 62.100 0.018 0.000 0.989 59 T CB 1.722 70.598 68.868 0.012 0.000 1.058 59 T HN 0.891 nan 8.240 nan 0.000 0.529 60 K N 0.117 120.528 120.400 0.018 0.000 2.020 60 K HA -0.191 4.128 4.320 -0.002 0.000 0.212 60 K C 1.602 178.218 176.600 0.028 0.000 1.050 60 K CA 2.135 58.433 56.287 0.019 0.000 0.929 60 K CB -0.396 32.110 32.500 0.010 0.000 0.714 60 K HN 0.633 nan 8.250 nan 0.000 0.443 61 D N 0.496 120.908 120.400 0.021 0.000 2.144 61 D HA -0.139 4.500 4.640 -0.002 0.000 0.199 61 D C 1.722 178.042 176.300 0.033 0.000 0.984 61 D CA 1.197 55.211 54.000 0.024 0.000 0.834 61 D CB -0.034 40.775 40.800 0.014 0.000 0.955 61 D HN 0.373 nan 8.370 nan 0.000 0.465 62 E N 0.475 120.692 120.200 0.028 0.000 2.077 62 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 62 E C 2.105 178.730 176.600 0.042 0.000 0.989 62 E CA 0.999 57.414 56.400 0.026 0.000 0.800 62 E CB -0.084 29.625 29.700 0.015 0.000 0.746 62 E HN 0.214 nan 8.360 nan 0.000 0.452 63 A N 1.602 124.455 122.820 0.055 0.000 1.877 63 A HA -0.246 4.073 4.320 -0.002 0.000 0.216 63 A C 1.961 179.630 177.584 0.141 0.000 1.186 63 A CA 1.551 53.638 52.037 0.083 0.000 0.620 63 A CB -0.430 18.611 19.000 0.069 0.000 0.822 63 A HN 0.150 nan 8.150 nan 0.000 0.443 64 E N -0.753 119.527 120.200 0.133 0.000 2.204 64 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 64 E C 2.040 178.758 176.600 0.196 0.000 0.989 64 E CA 1.263 57.789 56.400 0.209 0.000 0.824 64 E CB -0.047 29.730 29.700 0.129 0.000 0.756 64 E HN 0.668 nan 8.360 nan 0.000 0.477 65 K N 0.740 121.209 120.400 0.115 0.000 2.062 65 K HA -0.089 4.230 4.320 -0.002 0.000 0.205 65 K C 1.996 178.658 176.600 0.103 0.000 1.051 65 K CA 0.682 57.021 56.287 0.087 0.000 0.941 65 K CB 0.040 32.565 32.500 0.042 0.000 0.719 65 K HN 0.060 nan 8.250 nan 0.000 0.440 66 L N 0.425 121.697 121.223 0.082 0.000 2.127 66 L HA -0.168 4.171 4.340 -0.002 0.000 0.211 66 L C 2.299 179.316 176.870 0.246 0.000 1.089 66 L CA 1.221 56.084 54.840 0.038 0.000 0.757 66 L CB -0.449 41.532 42.059 -0.129 0.000 0.899 66 L HN 0.253 nan 8.230 nan 0.000 0.434 67 F N 1.120 121.167 119.950 0.161 0.000 2.046 67 F HA -0.296 4.230 4.527 -0.002 0.000 0.297 67 F C 2.528 178.523 175.800 0.324 0.000 1.123 67 F CA 1.569 59.733 58.000 0.274 0.000 1.199 67 F CB -0.087 39.061 39.000 0.247 0.000 0.972 67 F HN 0.150 nan 8.300 nan 0.000 0.474 68 N N 0.631 119.449 118.700 0.198 0.000 2.094 68 N HA -0.243 4.496 4.740 -0.002 0.000 0.191 68 N C 1.649 177.225 175.510 0.109 0.000 1.023 68 N CA 1.977 55.115 53.050 0.147 0.000 0.857 68 N CB -0.706 37.842 38.487 0.103 0.000 1.013 68 N HN 0.547 nan 8.380 nan 0.000 0.426 69 Q N 0.417 120.288 119.800 0.117 0.000 2.084 69 Q HA -0.088 4.250 4.340 -0.002 0.000 0.202 69 Q C 1.140 177.205 176.000 0.108 0.000 0.978 69 Q CA 1.131 56.989 55.803 0.092 0.000 0.844 69 Q CB -0.016 28.765 28.738 0.072 0.000 0.898 69 Q HN 0.334 nan 8.270 nan 0.000 0.426 70 D N -0.069 120.444 120.400 0.187 0.000 2.219 70 D HA -0.089 4.550 4.640 -0.002 0.000 0.205 70 D C 1.880 178.306 176.300 0.211 0.000 0.970 70 D CA 0.703 54.822 54.000 0.198 0.000 0.851 70 D CB 0.083 41.063 40.800 0.299 0.000 0.943 70 D HN 0.064 nan 8.370 nan 0.000 0.488 71 V N 0.839 120.817 119.914 0.106 0.000 2.453 71 V HA -0.213 3.906 4.120 -0.002 0.000 0.247 71 V C 2.067 178.129 176.094 -0.053 0.000 1.048 71 V CA 1.584 63.833 62.300 -0.084 0.000 1.049 71 V CB -0.395 31.042 31.823 -0.643 0.000 0.672 71 V HN 0.063 nan 8.190 nan 0.000 0.457 72 D N 0.253 120.642 120.400 -0.018 0.000 2.123 72 D HA -0.176 4.462 4.640 -0.002 0.000 0.196 72 D C 2.113 178.410 176.300 -0.004 0.000 0.992 72 D CA 1.570 55.569 54.000 -0.002 0.000 0.833 72 D CB -0.109 40.706 40.800 0.024 0.000 0.954 72 D HN 0.400 nan 8.370 nan 0.000 0.455 73 A N 0.111 122.939 122.820 0.013 0.000 1.929 73 A HA 0.124 4.443 4.320 -0.002 0.000 0.216 73 A C 2.264 179.840 177.584 -0.012 0.000 1.176 73 A CA 1.708 53.744 52.037 -0.001 0.000 0.628 73 A CB -0.786 18.217 19.000 0.004 0.000 0.816 73 A HN 0.301 nan 8.150 nan 0.000 0.444 74 A N -0.360 122.469 122.820 0.014 0.000 1.898 74 A HA 0.018 4.337 4.320 -0.002 0.000 0.216 74 A C 2.202 179.769 177.584 -0.028 0.000 1.181 74 A CA 1.685 53.732 52.037 0.017 0.000 0.620 74 A CB -0.970 18.105 19.000 0.125 0.000 0.819 74 A HN 0.362 nan 8.150 nan 0.000 0.442 75 V N 0.307 120.194 119.914 -0.045 0.000 2.282 75 V HA -0.326 3.793 4.120 -0.002 0.000 0.249 75 V C 2.658 178.668 176.094 -0.139 0.000 1.057 75 V CA 2.385 64.620 62.300 -0.108 0.000 1.032 75 V CB -0.873 30.900 31.823 -0.084 0.000 0.645 75 V HN 0.523 nan 8.190 nan 0.000 0.447 76 R N -0.012 120.438 120.500 -0.084 0.000 2.105 76 R HA -0.135 4.203 4.340 -0.002 0.000 0.239 76 R C 2.444 178.696 176.300 -0.079 0.000 1.135 76 R CA 1.548 57.603 56.100 -0.075 0.000 0.967 76 R CB -0.819 29.455 30.300 -0.043 0.000 0.861 76 R HN 0.622 nan 8.270 nan 0.000 0.442 77 G N 0.919 109.677 108.800 -0.069 0.000 2.403 77 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.216 77 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.216 77 G C 1.468 176.321 174.900 -0.078 0.000 1.154 77 G CA 0.255 45.318 45.100 -0.062 0.000 0.784 77 G HN 0.151 nan 8.290 nan 0.000 0.538 78 I N 0.323 120.825 120.570 -0.113 0.000 2.208 78 I HA -0.130 4.039 4.170 -0.002 0.000 0.245 78 I C 2.489 178.508 176.117 -0.163 0.000 1.097 78 I CA 0.924 62.135 61.300 -0.149 0.000 1.363 78 I CB -0.057 37.783 38.000 -0.267 0.000 1.051 78 I HN 0.114 nan 8.210 nan 0.000 0.413 79 L N -0.262 120.844 121.223 -0.195 0.000 2.492 79 L HA -0.021 4.318 4.340 -0.002 0.000 0.223 79 L C 2.320 179.137 176.870 -0.087 0.000 1.132 79 L CA 0.505 55.246 54.840 -0.165 0.000 0.850 79 L CB -0.327 41.624 42.059 -0.179 0.000 0.966 79 L HN 0.157 nan 8.230 nan 0.000 0.454 80 R N -0.379 120.075 120.500 -0.077 0.000 2.276 80 R HA 0.052 4.390 4.340 -0.002 0.000 0.196 80 R C 0.535 176.813 176.300 -0.037 0.000 0.961 80 R CA -0.033 56.038 56.100 -0.048 0.000 1.024 80 R CB 0.103 30.377 30.300 -0.042 0.000 0.940 80 R HN 0.170 nan 8.270 nan 0.000 0.480 81 N N 0.567 119.243 118.700 -0.041 0.000 2.437 81 N HA 0.111 4.850 4.740 -0.002 0.000 0.259 81 N C 0.323 175.825 175.510 -0.013 0.000 0.983 81 N CA 0.022 53.058 53.050 -0.024 0.000 0.937 81 N CB 1.789 40.262 38.487 -0.023 0.000 1.122 81 N HN -0.004 nan 8.380 nan 0.000 0.499 82 A N 4.050 126.865 122.820 -0.007 0.000 2.070 82 A HA -0.136 4.183 4.320 -0.002 0.000 0.220 82 A C 1.718 179.305 177.584 0.006 0.000 1.159 82 A CA 1.460 53.496 52.037 -0.001 0.000 0.656 82 A CB 0.037 19.036 19.000 -0.001 0.000 0.800 82 A HN 0.688 nan 8.150 nan 0.000 0.453 83 K N -0.660 119.745 120.400 0.007 0.000 2.202 83 K HA 0.302 4.621 4.320 -0.002 0.000 0.201 83 K C 1.681 178.295 176.600 0.023 0.000 1.051 83 K CA 0.512 56.808 56.287 0.015 0.000 0.977 83 K CB -0.233 32.277 32.500 0.017 0.000 0.792 83 K HN 0.413 nan 8.250 nan 0.000 0.469 84 L N 0.960 122.194 121.223 0.019 0.000 2.023 84 L HA -0.073 4.266 4.340 -0.002 0.000 0.205 84 L C 2.400 179.307 176.870 0.062 0.000 1.073 84 L CA 1.187 56.048 54.840 0.036 0.000 0.745 84 L CB -0.447 41.619 42.059 0.012 0.000 0.900 84 L HN 0.125 nan 8.230 nan 0.000 0.435 85 K N 0.391 120.808 120.400 0.028 0.000 2.097 85 K HA -0.240 4.079 4.320 -0.002 0.000 0.214 85 K C -0.617 176.044 176.600 0.103 0.000 1.052 85 K CA 2.308 58.619 56.287 0.039 0.000 0.932 85 K CB -0.900 31.600 32.500 -0.000 0.000 0.716 85 K HN 0.213 nan 8.250 nan 0.000 0.455 86 P HA -0.095 nan 4.420 nan 0.000 0.219 86 P C 1.317 178.672 177.300 0.091 0.000 1.150 86 P CA 0.875 64.017 63.100 0.071 0.000 0.814 86 P CB 0.111 31.835 31.700 0.041 0.000 0.787 87 V N -1.155 118.821 119.914 0.102 0.000 2.283 87 V HA -0.253 3.866 4.120 -0.002 0.000 0.243 87 V C 2.343 178.539 176.094 0.169 0.000 1.039 87 V CA 1.626 63.993 62.300 0.111 0.000 1.016 87 V CB -1.525 30.354 31.823 0.094 0.000 0.650 87 V HN -0.001 nan 8.190 nan 0.000 0.449 88 Y N 1.469 121.805 120.300 0.060 0.000 2.151 88 Y HA -0.286 4.263 4.550 -0.003 0.000 0.284 88 Y C 2.348 178.280 175.900 0.054 0.000 1.166 88 Y CA 2.149 60.287 58.100 0.063 0.000 1.163 88 Y CB -0.232 38.254 38.460 0.042 0.000 0.974 88 Y HN 0.314 nan 8.280 nan 0.000 0.511 89 D N -1.045 119.521 120.400 0.278 0.000 2.269 89 D HA -0.125 4.513 4.640 -0.002 0.000 0.208 89 D C 2.315 178.660 176.300 0.074 0.000 0.963 89 D CA 1.345 55.444 54.000 0.165 0.000 0.864 89 D CB -0.310 40.575 40.800 0.142 0.000 0.936 89 D HN 0.489 nan 8.370 nan 0.000 0.505 90 S N -0.442 115.303 115.700 0.074 0.000 2.522 90 S HA 0.200 4.669 4.470 -0.002 0.000 0.227 90 S C 0.965 175.606 174.600 0.067 0.000 0.986 90 S CA 0.025 58.261 58.200 0.060 0.000 0.929 90 S CB 0.210 63.444 63.200 0.057 0.000 0.769 90 S HN 0.155 nan 8.310 nan 0.000 0.529 91 A N 2.243 125.082 122.820 0.032 0.000 2.281 91 A HA 0.565 4.884 4.320 -0.002 0.000 0.329 91 A C 0.167 177.722 177.584 -0.048 0.000 1.122 91 A CA -0.656 51.407 52.037 0.044 0.000 0.850 91 A CB 0.501 19.519 19.000 0.030 0.000 1.207 91 A HN 0.584 nan 8.150 nan 0.000 0.495 92 D N 0.055 120.429 120.400 -0.042 0.000 2.398 92 D HA 0.346 4.985 4.640 -0.002 0.000 0.247 92 D C 1.086 177.287 176.300 -0.164 0.000 1.227 92 D CA 0.168 54.114 54.000 -0.090 0.000 0.980 92 D CB 1.234 41.974 40.800 -0.100 0.000 1.106 92 D HN 0.407 nan 8.370 nan 0.000 0.493 93 A N 0.426 123.158 122.820 -0.147 0.000 1.933 93 A HA -0.085 4.233 4.320 -0.002 0.000 0.218 93 A C 2.362 179.813 177.584 -0.221 0.000 1.175 93 A CA 1.291 53.240 52.037 -0.147 0.000 0.628 93 A CB -0.849 18.119 19.000 -0.053 0.000 0.814 93 A HN 0.423 nan 8.150 nan 0.000 0.444 94 V N -0.004 119.709 119.914 -0.336 0.000 2.358 94 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 94 V C 2.560 178.321 176.094 -0.555 0.000 1.047 94 V CA 2.094 64.024 62.300 -0.616 0.000 1.035 94 V CB -0.790 30.547 31.823 -0.809 0.000 0.658 94 V HN 0.519 nan 8.190 nan 0.000 0.452 95 R N -0.360 119.890 120.500 -0.417 0.000 2.148 95 R HA -0.057 4.281 4.340 -0.002 0.000 0.227 95 R C 2.493 178.646 176.300 -0.246 0.000 1.103 95 R CA 0.871 56.765 56.100 -0.343 0.000 0.983 95 R CB -0.284 29.918 30.300 -0.163 0.000 0.874 95 R HN 0.473 nan 8.270 nan 0.000 0.451 96 R N 0.597 120.936 120.500 -0.270 0.000 2.073 96 R HA -0.113 4.226 4.340 -0.002 0.000 0.234 96 R C 2.387 178.602 176.300 -0.140 0.000 1.134 96 R CA 1.534 57.431 56.100 -0.337 0.000 0.952 96 R CB -0.424 29.502 30.300 -0.623 0.000 0.850 96 R HN 0.195 nan 8.270 nan 0.000 0.433 97 A N 1.231 123.959 122.820 -0.154 0.000 1.873 97 A HA -0.232 4.086 4.320 -0.002 0.000 0.218 97 A C 2.380 179.876 177.584 -0.146 0.000 1.193 97 A CA 2.056 54.049 52.037 -0.074 0.000 0.629 97 A CB -0.902 18.140 19.000 0.069 0.000 0.826 97 A HN 0.449 nan 8.150 nan 0.000 0.447 98 A N -0.998 121.606 122.820 -0.360 0.000 1.933 98 A HA -0.031 4.288 4.320 -0.002 0.000 0.218 98 A C 2.146 179.544 177.584 -0.309 0.000 1.175 98 A CA 1.752 53.482 52.037 -0.511 0.000 0.628 98 A CB -0.569 17.701 19.000 -1.217 0.000 0.814 98 A HN 0.644 nan 8.150 nan 0.000 0.444 99 L N -0.063 121.094 121.223 -0.110 0.000 2.046 99 L HA -0.094 4.244 4.340 -0.002 0.000 0.208 99 L C 2.246 179.183 176.870 0.112 0.000 1.077 99 L CA 1.675 56.627 54.840 0.187 0.000 0.747 99 L CB -0.380 41.869 42.059 0.318 0.000 0.896 99 L HN 0.438 nan 8.230 nan 0.000 0.432 100 I N -0.194 120.438 120.570 0.103 0.000 2.264 100 I HA -0.334 3.835 4.170 -0.002 0.000 0.248 100 I C 2.363 178.534 176.117 0.090 0.000 1.111 100 I CA 1.449 62.806 61.300 0.094 0.000 1.382 100 I CB -0.613 37.433 38.000 0.077 0.000 1.060 100 I HN 0.468 nan 8.210 nan 0.000 0.418 101 N N 1.384 120.113 118.700 0.049 0.000 2.120 101 N HA -0.192 4.546 4.740 -0.002 0.000 0.188 101 N C 1.927 177.530 175.510 0.155 0.000 1.024 101 N CA 1.725 54.827 53.050 0.085 0.000 0.852 101 N CB -0.076 38.449 38.487 0.064 0.000 1.003 101 N HN 0.311 nan 8.380 nan 0.000 0.424 102 M N -0.141 119.505 119.600 0.075 0.000 2.175 102 M HA -0.098 4.381 4.480 -0.002 0.000 0.264 102 M C 2.114 178.393 176.300 -0.035 0.000 1.063 102 M CA 0.970 56.242 55.300 -0.046 0.000 1.119 102 M CB -0.011 32.425 32.600 -0.273 0.000 1.377 102 M HN -0.063 nan 8.290 nan 0.000 0.415 103 V N -0.540 119.389 119.914 0.024 0.000 2.548 103 V HA -0.215 3.903 4.120 -0.002 0.000 0.249 103 V C 2.011 178.161 176.094 0.093 0.000 1.055 103 V CA 1.457 63.771 62.300 0.025 0.000 1.065 103 V CB -0.715 31.122 31.823 0.022 0.000 0.681 103 V HN 0.356 nan 8.190 nan 0.000 0.462 104 F N 0.655 120.606 119.950 0.001 0.000 2.128 104 F HA -0.147 4.379 4.527 -0.003 0.000 0.295 104 F C 2.581 178.411 175.800 0.050 0.000 1.100 104 F CA 2.098 60.118 58.000 0.033 0.000 1.260 104 F CB -0.138 38.903 39.000 0.067 0.000 1.009 104 F HN 0.067 nan 8.300 nan 0.000 0.476 105 Q N 0.173 120.189 119.800 0.359 0.000 2.030 105 Q HA -0.241 4.098 4.340 -0.002 0.000 0.204 105 Q C 1.859 177.914 176.000 0.091 0.000 0.986 105 Q CA 2.607 58.557 55.803 0.246 0.000 0.843 105 Q CB -0.129 28.777 28.738 0.280 0.000 0.904 105 Q HN 0.620 nan 8.270 nan 0.000 0.420 106 M N -2.986 116.627 119.600 0.022 0.000 2.300 106 M HA 0.409 4.888 4.480 -0.002 0.000 0.313 106 M C 0.392 176.676 176.300 -0.026 0.000 0.988 106 M CA 0.396 55.693 55.300 -0.004 0.000 1.012 106 M CB 1.512 34.089 32.600 -0.039 0.000 1.586 106 M HN 0.107 nan 8.290 nan 0.000 0.562 107 G N 2.175 110.949 108.800 -0.044 0.000 2.716 107 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.686 107 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.686 107 G C 0.007 174.882 174.900 -0.041 0.000 1.337 107 G CA 0.093 45.162 45.100 -0.051 0.000 0.829 107 G HN 0.575 nan 8.290 nan 0.000 0.599 108 E N -0.048 120.129 120.200 -0.039 0.000 2.065 108 E HA -0.222 4.127 4.350 -0.002 0.000 0.201 108 E C 2.530 179.120 176.600 -0.016 0.000 1.016 108 E CA 2.472 58.853 56.400 -0.030 0.000 0.818 108 E CB -0.268 29.413 29.700 -0.031 0.000 0.749 108 E HN 0.680 nan 8.360 nan 0.000 0.453 109 T N -0.006 114.542 114.554 -0.010 0.000 2.652 109 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 109 T C 1.749 176.470 174.700 0.035 0.000 1.039 109 T CA 1.452 63.556 62.100 0.007 0.000 1.153 109 T CB -0.961 67.908 68.868 0.002 0.000 0.863 109 T HN 0.469 nan 8.240 nan 0.000 0.428 110 G N 1.170 109.991 108.800 0.035 0.000 2.574 110 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.220 110 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.220 110 G C 1.680 176.654 174.900 0.123 0.000 1.173 110 G CA 1.459 46.605 45.100 0.077 0.000 0.772 110 G HN 0.478 nan 8.290 nan 0.000 0.585 111 V N 1.243 121.153 119.914 -0.006 0.000 2.488 111 V HA 0.063 4.182 4.120 -0.002 0.000 0.246 111 V C 3.259 179.388 176.094 0.058 0.000 1.046 111 V CA 1.569 63.814 62.300 -0.090 0.000 1.053 111 V CB -0.748 30.957 31.823 -0.197 0.000 0.679 111 V HN 0.493 nan 8.190 nan 0.000 0.458 112 A N 1.102 123.951 122.820 0.048 0.000 2.032 112 A HA -0.150 4.168 4.320 -0.002 0.000 0.221 112 A C 2.387 180.032 177.584 0.101 0.000 1.165 112 A CA 1.844 53.915 52.037 0.057 0.000 0.645 112 A CB -1.199 17.817 19.000 0.027 0.000 0.807 112 A HN 0.552 nan 8.150 nan 0.000 0.453 113 G N -1.187 107.702 108.800 0.149 0.000 2.485 113 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.221 113 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.221 113 G C 0.775 175.754 174.900 0.131 0.000 1.115 113 G CA 0.606 45.787 45.100 0.134 0.000 0.751 113 G HN 0.515 nan 8.290 nan 0.000 0.567 114 F N 2.074 122.000 119.950 -0.039 0.000 2.833 114 F HA 0.171 4.696 4.527 -0.003 0.000 0.327 114 F C 2.048 177.825 175.800 -0.038 0.000 1.184 114 F CA -0.415 57.561 58.000 -0.040 0.000 1.328 114 F CB -0.117 38.842 39.000 -0.067 0.000 1.440 114 F HN -0.046 nan 8.300 nan 0.000 0.569 115 T N -0.512 114.083 114.554 0.069 0.000 2.649 115 T HA -0.283 4.066 4.350 -0.002 0.000 0.268 115 T C 1.929 176.643 174.700 0.023 0.000 1.036 115 T CA 1.785 63.906 62.100 0.035 0.000 1.157 115 T CB -0.107 68.765 68.868 0.007 0.000 0.861 115 T HN 0.396 nan 8.240 nan 0.000 0.445 116 N N 0.608 119.315 118.700 0.011 0.000 2.250 116 N HA 0.031 4.769 4.740 -0.002 0.000 0.181 116 N C 2.227 177.741 175.510 0.005 0.000 1.017 116 N CA 0.911 53.960 53.050 -0.002 0.000 0.866 116 N CB -0.381 38.096 38.487 -0.016 0.000 0.985 116 N HN 0.344 nan 8.380 nan 0.000 0.429 117 S N 1.668 117.395 115.700 0.044 0.000 2.370 117 S HA -0.024 4.445 4.470 -0.002 0.000 0.226 117 S C 2.166 176.750 174.600 -0.027 0.000 1.033 117 S CA 0.722 58.943 58.200 0.036 0.000 1.011 117 S CB -0.359 62.925 63.200 0.139 0.000 0.852 117 S HN 0.243 nan 8.310 nan 0.000 0.457 118 L N 0.992 122.216 121.223 0.002 0.000 2.046 118 L HA -0.077 4.262 4.340 -0.002 0.000 0.208 118 L C 2.852 179.701 176.870 -0.035 0.000 1.077 118 L CA 1.258 56.084 54.840 -0.024 0.000 0.747 118 L CB -0.409 41.658 42.059 0.013 0.000 0.896 118 L HN 0.268 nan 8.230 nan 0.000 0.432 119 R N 0.137 120.620 120.500 -0.029 0.000 2.092 119 R HA -0.147 4.192 4.340 -0.002 0.000 0.231 119 R C 2.316 178.573 176.300 -0.073 0.000 1.119 119 R CA 1.264 57.340 56.100 -0.041 0.000 0.970 119 R CB -0.115 30.166 30.300 -0.031 0.000 0.864 119 R HN 0.267 nan 8.270 nan 0.000 0.440 120 M N 0.421 119.976 119.600 -0.075 0.000 2.080 120 M HA -0.209 4.269 4.480 -0.002 0.000 0.260 120 M C 2.194 178.394 176.300 -0.168 0.000 1.068 120 M CA 1.725 56.960 55.300 -0.108 0.000 1.109 120 M CB -0.177 32.377 32.600 -0.077 0.000 1.342 120 M HN 0.176 nan 8.290 nan 0.000 0.405 121 L N -0.667 120.478 121.223 -0.130 0.000 2.093 121 L HA -0.227 4.111 4.340 -0.002 0.000 0.208 121 L C 2.617 179.410 176.870 -0.128 0.000 1.085 121 L CA 1.324 56.110 54.840 -0.090 0.000 0.755 121 L CB -0.582 41.425 42.059 -0.086 0.000 0.904 121 L HN 0.389 nan 8.230 nan 0.000 0.435 122 Q N -0.004 119.741 119.800 -0.092 0.000 2.061 122 Q HA -0.278 4.060 4.340 -0.002 0.000 0.204 122 Q C 2.143 178.055 176.000 -0.148 0.000 0.984 122 Q CA 1.737 57.496 55.803 -0.073 0.000 0.846 122 Q CB -0.015 28.700 28.738 -0.038 0.000 0.902 122 Q HN 0.515 nan 8.270 nan 0.000 0.421 123 Q N 0.100 119.782 119.800 -0.198 0.000 2.437 123 Q HA -0.095 4.244 4.340 -0.002 0.000 0.210 123 Q C -0.307 175.441 176.000 -0.419 0.000 0.972 123 Q CA 0.811 56.468 55.803 -0.243 0.000 0.903 123 Q CB 0.148 28.774 28.738 -0.187 0.000 0.967 123 Q HN 0.269 nan 8.270 nan 0.000 0.486 124 K N 0.090 120.045 120.400 -0.742 0.000 3.125 124 K HA -0.196 4.123 4.320 -0.002 0.000 0.268 124 K C -0.728 175.062 176.600 -1.350 0.000 1.078 124 K CA 0.504 55.844 56.287 -1.579 0.000 0.775 124 K CB -1.448 30.462 32.500 -0.984 0.000 1.253 124 K HN 0.260 nan 8.250 nan 0.000 0.486 125 R N 0.338 120.364 120.500 -0.790 0.000 3.570 125 R HA 0.106 4.444 4.340 -0.002 0.000 0.233 125 R C 0.742 176.913 176.300 -0.214 0.000 1.492 125 R CA -0.353 55.495 56.100 -0.420 0.000 1.504 125 R CB -0.231 29.932 30.300 -0.229 0.000 1.314 125 R HN 0.302 nan 8.270 nan 0.000 0.687 126 W N 0.408 121.705 121.300 -0.005 0.000 2.321 126 W HA -0.205 4.455 4.660 -0.000 0.000 0.306 126 W C 1.140 177.666 176.519 0.010 0.000 1.217 126 W CA 0.526 57.876 57.345 0.008 0.000 1.257 126 W CB -0.060 29.417 29.460 0.028 0.000 1.145 126 W HN 0.337 nan 8.180 nan 0.000 0.509 127 D N 0.046 120.573 120.400 0.212 0.000 2.183 127 D HA -0.112 4.527 4.640 -0.002 0.000 0.203 127 D C 1.769 178.115 176.300 0.077 0.000 0.969 127 D CA 1.315 55.392 54.000 0.128 0.000 0.842 127 D CB -0.456 40.398 40.800 0.090 0.000 0.957 127 D HN 0.315 nan 8.370 nan 0.000 0.484 128 E N 0.627 120.853 120.200 0.044 0.000 2.152 128 E HA -0.007 4.342 4.350 -0.002 0.000 0.192 128 E C 2.019 178.633 176.600 0.023 0.000 0.983 128 E CA 0.833 57.242 56.400 0.016 0.000 0.818 128 E CB 0.003 29.693 29.700 -0.016 0.000 0.758 128 E HN 0.178 nan 8.360 nan 0.000 0.467 129 A N 1.559 124.403 122.820 0.041 0.000 1.930 129 A HA -0.039 4.279 4.320 -0.002 0.000 0.217 129 A C 2.394 180.014 177.584 0.060 0.000 1.175 129 A CA 1.457 53.513 52.037 0.031 0.000 0.627 129 A CB -0.557 18.451 19.000 0.013 0.000 0.815 129 A HN 0.282 nan 8.150 nan 0.000 0.443 130 A N -0.741 122.135 122.820 0.093 0.000 1.930 130 A HA 0.025 4.343 4.320 -0.002 0.000 0.217 130 A C 2.182 179.793 177.584 0.044 0.000 1.175 130 A CA 1.713 53.814 52.037 0.106 0.000 0.627 130 A CB -0.730 18.340 19.000 0.118 0.000 0.815 130 A HN 0.359 nan 8.150 nan 0.000 0.443 131 V N 0.793 120.720 119.914 0.022 0.000 2.591 131 V HA -0.187 3.932 4.120 -0.002 0.000 0.249 131 V C 2.381 178.465 176.094 -0.016 0.000 1.053 131 V CA 1.863 64.149 62.300 -0.022 0.000 1.068 131 V CB -0.759 31.058 31.823 -0.010 0.000 0.689 131 V HN 0.739 nan 8.190 nan 0.000 0.462 132 N N 0.297 119.007 118.700 0.017 0.000 2.135 132 N HA -0.108 4.630 4.740 -0.002 0.000 0.186 132 N C 1.925 177.486 175.510 0.086 0.000 1.027 132 N CA 1.188 54.255 53.050 0.029 0.000 0.849 132 N CB -0.041 38.463 38.487 0.029 0.000 1.002 132 N HN 0.390 nan 8.380 nan 0.000 0.425 133 L N 1.058 122.370 121.223 0.148 0.000 2.189 133 L HA -0.173 4.165 4.340 -0.002 0.000 0.214 133 L C 2.464 179.532 176.870 0.330 0.000 1.097 133 L CA 1.246 56.290 54.840 0.341 0.000 0.764 133 L CB -0.333 41.976 42.059 0.418 0.000 0.900 133 L HN 0.231 nan 8.230 nan 0.000 0.436 134 A N -0.673 122.162 122.820 0.025 0.000 2.066 134 A HA -0.091 4.227 4.320 -0.002 0.000 0.218 134 A C 1.277 178.746 177.584 -0.191 0.000 1.157 134 A CA 0.735 52.546 52.037 -0.377 0.000 0.670 134 A CB -0.186 18.336 19.000 -0.796 0.000 0.804 134 A HN 0.266 nan 8.150 nan 0.000 0.453 135 K N 1.781 122.165 120.400 -0.028 0.000 2.222 135 K HA 0.290 4.609 4.320 -0.002 0.000 0.243 135 K C -0.748 175.893 176.600 0.068 0.000 1.160 135 K CA 0.185 56.483 56.287 0.018 0.000 1.090 135 K CB 0.029 32.524 32.500 -0.007 0.000 1.694 135 K HN 0.476 nan 8.250 nan 0.000 0.361 136 S N -0.588 115.210 115.700 0.163 0.000 2.547 136 S HA 0.267 4.736 4.470 -0.002 0.000 0.270 136 S C 0.483 175.239 174.600 0.259 0.000 1.150 136 S CA -1.151 57.171 58.200 0.204 0.000 0.850 136 S CB 1.993 65.441 63.200 0.414 0.000 1.118 136 S HN 0.548 nan 8.310 nan 0.000 0.461 137 R N 0.238 120.865 120.500 0.211 0.000 2.091 137 R HA -0.122 4.217 4.340 -0.002 0.000 0.238 137 R C 1.909 178.396 176.300 0.313 0.000 1.136 137 R CA 2.135 58.360 56.100 0.208 0.000 0.959 137 R CB -0.530 29.869 30.300 0.165 0.000 0.856 137 R HN 0.810 nan 8.270 nan 0.000 0.437 138 W N 0.604 122.035 121.300 0.219 0.000 2.302 138 W HA -0.345 4.314 4.660 -0.001 0.000 0.320 138 W C 1.837 178.484 176.519 0.212 0.000 1.241 138 W CA 2.162 59.650 57.345 0.239 0.000 1.264 138 W CB -0.876 28.799 29.460 0.357 0.000 1.154 138 W HN 0.218 nan 8.180 nan 0.000 0.483 139 Y N 1.593 121.954 120.300 0.101 0.000 2.114 139 Y HA -0.233 4.316 4.550 -0.002 0.000 0.284 139 Y C 2.232 178.073 175.900 -0.099 0.000 1.143 139 Y CA 2.742 60.723 58.100 -0.197 0.000 1.135 139 Y CB -1.087 37.347 38.460 -0.043 0.000 0.980 139 Y HN 0.009 nan 8.280 nan 0.000 0.499 140 N N -0.572 118.190 118.700 0.104 0.000 2.381 140 N HA -0.156 4.582 4.740 -0.002 0.000 0.182 140 N C 1.554 177.018 175.510 -0.076 0.000 1.025 140 N CA 1.211 54.255 53.050 -0.010 0.000 0.888 140 N CB -0.041 38.496 38.487 0.084 0.000 0.965 140 N HN 0.409 nan 8.380 nan 0.000 0.438 141 Q N -0.673 119.109 119.800 -0.030 0.000 2.250 141 Q HA 0.068 4.407 4.340 -0.002 0.000 0.200 141 Q C 0.500 176.449 176.000 -0.086 0.000 0.941 141 Q CA 1.038 56.823 55.803 -0.030 0.000 0.872 141 Q CB 0.131 28.893 28.738 0.041 0.000 0.965 141 Q HN 0.433 nan 8.270 nan 0.000 0.480 142 T N -1.896 112.559 114.554 -0.165 0.000 3.630 142 T HA 0.260 4.609 4.350 -0.002 0.000 0.238 142 T C -2.260 172.215 174.700 -0.375 0.000 1.195 142 T CA -1.428 60.553 62.100 -0.199 0.000 1.433 142 T CB 1.038 69.855 68.868 -0.085 0.000 0.940 142 T HN -0.113 nan 8.240 nan 0.000 0.641 143 P HA -0.129 nan 4.420 nan 0.000 0.216 143 P C 1.155 178.194 177.300 -0.435 0.000 1.150 143 P CA 1.245 63.932 63.100 -0.687 0.000 0.843 143 P CB 0.190 31.504 31.700 -0.644 0.000 0.787 144 N N -0.466 118.073 118.700 -0.268 0.000 2.171 144 N HA -0.101 4.638 4.740 -0.002 0.000 0.184 144 N C 1.978 177.386 175.510 -0.170 0.000 1.021 144 N CA 0.837 53.775 53.050 -0.187 0.000 0.854 144 N CB -0.806 37.601 38.487 -0.134 0.000 0.994 144 N HN 0.187 nan 8.380 nan 0.000 0.426 145 R N 1.013 121.421 120.500 -0.154 0.000 2.070 145 R HA -0.057 4.282 4.340 -0.002 0.000 0.233 145 R C 2.006 178.243 176.300 -0.105 0.000 1.137 145 R CA 1.621 57.676 56.100 -0.074 0.000 0.945 145 R CB -0.366 29.943 30.300 0.015 0.000 0.845 145 R HN 0.133 nan 8.270 nan 0.000 0.430 146 A N 1.544 124.148 122.820 -0.361 0.000 1.859 146 A HA -0.246 4.072 4.320 -0.002 0.000 0.217 146 A C 2.080 179.546 177.584 -0.196 0.000 1.198 146 A CA 2.094 53.719 52.037 -0.688 0.000 0.629 146 A CB -0.683 17.544 19.000 -1.287 0.000 0.830 146 A HN 0.456 nan 8.150 nan 0.000 0.446 147 K N -0.852 119.498 120.400 -0.084 0.000 2.144 147 K HA -0.239 4.079 4.320 -0.002 0.000 0.209 147 K C 2.324 178.931 176.600 0.013 0.000 1.047 147 K CA 1.886 58.199 56.287 0.042 0.000 0.927 147 K CB -0.248 32.250 32.500 -0.003 0.000 0.716 147 K HN 0.446 nan 8.250 nan 0.000 0.454 148 R N 0.289 120.758 120.500 -0.052 0.000 2.070 148 R HA -0.114 4.224 4.340 -0.002 0.000 0.233 148 R C 2.382 178.737 176.300 0.092 0.000 1.137 148 R CA 1.484 57.522 56.100 -0.104 0.000 0.945 148 R CB -0.445 29.622 30.300 -0.388 0.000 0.845 148 R HN 0.020 nan 8.270 nan 0.000 0.430 149 V N 1.470 121.496 119.914 0.187 0.000 2.261 149 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 149 V C 2.308 178.566 176.094 0.272 0.000 1.047 149 V CA 1.805 64.264 62.300 0.266 0.000 1.015 149 V CB -0.435 31.674 31.823 0.476 0.000 0.642 149 V HN 0.287 nan 8.190 nan 0.000 0.446 150 I N 0.111 120.886 120.570 0.342 0.000 2.208 150 I HA -0.257 3.911 4.170 -0.002 0.000 0.245 150 I C 2.571 178.830 176.117 0.235 0.000 1.097 150 I CA 1.897 63.420 61.300 0.371 0.000 1.363 150 I CB -0.813 37.347 38.000 0.268 0.000 1.051 150 I HN 0.337 nan 8.210 nan 0.000 0.413 151 T N 0.197 114.832 114.554 0.134 0.000 2.665 151 T HA -0.198 4.151 4.350 -0.002 0.000 0.268 151 T C 1.897 176.616 174.700 0.032 0.000 1.035 151 T CA 2.178 64.321 62.100 0.071 0.000 1.151 151 T CB -0.464 68.424 68.868 0.034 0.000 0.862 151 T HN 0.390 nan 8.240 nan 0.000 0.438 152 T N 1.385 115.949 114.554 0.016 0.000 2.759 152 T HA -0.034 4.315 4.350 -0.002 0.000 0.269 152 T C 1.611 176.197 174.700 -0.189 0.000 1.042 152 T CA 1.086 63.111 62.100 -0.124 0.000 1.140 152 T CB -0.564 68.222 68.868 -0.136 0.000 0.864 152 T HN 0.399 nan 8.240 nan 0.000 0.455 153 F N 0.779 120.674 119.950 -0.091 0.000 2.186 153 F HA 0.000 4.526 4.527 -0.001 0.000 0.299 153 F C 2.831 178.488 175.800 -0.238 0.000 1.090 153 F CA 0.663 58.580 58.000 -0.138 0.000 1.307 153 F CB -0.031 38.998 39.000 0.048 0.000 1.019 153 F HN -0.034 nan 8.300 nan 0.000 0.489 154 R N 0.072 120.625 120.500 0.088 0.000 2.062 154 R HA -0.149 4.190 4.340 -0.002 0.000 0.231 154 R C 2.384 178.584 176.300 -0.167 0.000 1.136 154 R CA 2.093 58.211 56.100 0.030 0.000 0.948 154 R CB -0.561 29.787 30.300 0.079 0.000 0.845 154 R HN 0.323 nan 8.270 nan 0.000 0.430 155 T N -3.604 110.851 114.554 -0.164 0.000 2.978 155 T HA 0.088 4.437 4.350 -0.002 0.000 0.262 155 T C 1.340 175.850 174.700 -0.317 0.000 1.063 155 T CA 0.799 62.783 62.100 -0.194 0.000 1.140 155 T CB 0.164 68.968 68.868 -0.107 0.000 0.886 155 T HN 0.435 nan 8.240 nan 0.000 0.470 156 G N 1.751 110.304 108.800 -0.412 0.000 2.198 156 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.260 156 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.260 156 G C 0.229 174.884 174.900 -0.408 0.000 1.025 156 G CA 0.905 45.727 45.100 -0.464 0.000 0.769 156 G HN 1.288 nan 8.290 nan 0.000 0.507 157 T N -4.820 109.522 114.554 -0.354 0.000 2.831 157 T HA 0.603 4.952 4.350 -0.002 0.000 0.287 157 T C 0.400 174.933 174.700 -0.279 0.000 1.070 157 T CA -0.455 61.468 62.100 -0.295 0.000 1.010 157 T CB 1.172 69.981 68.868 -0.097 0.000 1.264 157 T HN 0.338 nan 8.240 nan 0.000 0.532 158 W N 0.206 121.504 121.300 -0.003 0.000 3.325 158 W HA 0.264 4.924 4.660 -0.001 0.000 0.370 158 W C 0.857 177.439 176.519 0.105 0.000 1.169 158 W CA -0.612 56.767 57.345 0.056 0.000 1.874 158 W CB -0.041 29.430 29.460 0.018 0.000 1.076 158 W HN 0.709 nan 8.180 nan 0.000 0.684 159 D N 1.161 121.699 120.400 0.229 0.000 2.172 159 D HA -0.245 4.393 4.640 -0.002 0.000 0.196 159 D C 2.233 178.609 176.300 0.128 0.000 0.999 159 D CA 1.918 56.006 54.000 0.146 0.000 0.856 159 D CB -0.465 40.377 40.800 0.070 0.000 0.934 159 D HN 0.197 nan 8.370 nan 0.000 0.453 160 A N -0.774 122.124 122.820 0.131 0.000 2.066 160 A HA -0.120 4.199 4.320 -0.002 0.000 0.218 160 A C 1.404 178.901 177.584 -0.145 0.000 1.157 160 A CA 0.765 52.776 52.037 -0.043 0.000 0.670 160 A CB -0.548 18.358 19.000 -0.157 0.000 0.804 160 A HN 0.315 nan 8.150 nan 0.000 0.453 161 Y N -0.115 120.253 120.300 0.114 0.000 2.458 161 Y HA 0.223 4.772 4.550 -0.002 0.000 0.256 161 Y C 0.924 176.846 175.900 0.037 0.000 1.159 161 Y CA -0.075 58.072 58.100 0.078 0.000 1.261 161 Y CB 0.254 38.773 38.460 0.099 0.000 1.119 161 Y HN 0.149 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.499 120.400 0.165 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.343 56.287 0.094 0.000 0.838 162 K CB 0.000 32.554 32.500 0.090 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543