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 3ln8_1_B DATA FIRST_RESID 3 DATA SEQUENCE MHVKERYKNF LNQHVGPDMS VQRcNSEIGP NNRKITLSGT DNGcKPVNTF DATA SEQUENCE ILANKRLIKT VcGRAGSPQG NMVRSNQPFP VVKcVLNNGE RHPYcEYRGT DATA SEQUENCE RSTRYIVLKc EEGWPVHYHE DEVNVG 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.269 176.300 -0.051 0.000 1.140 3 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 3 M CB 0.000 32.662 32.600 0.104 0.000 1.302 4 H N 1.970 121.047 119.070 0.013 0.000 3.195 4 H HA 0.286 4.842 4.556 -0.000 0.000 0.241 4 H C 0.992 176.326 175.328 0.009 0.000 1.823 4 H CA 0.104 56.156 56.048 0.007 0.000 1.466 4 H CB -0.222 29.546 29.762 0.009 0.000 1.819 4 H HN 0.215 nan 8.280 nan 0.000 0.575 5 V N 1.676 121.618 119.914 0.047 0.000 2.343 5 V HA -0.268 3.852 4.120 0.000 0.000 0.247 5 V C 1.985 178.077 176.094 -0.003 0.000 1.051 5 V CA 1.740 64.060 62.300 0.033 0.000 1.036 5 V CB -0.159 31.664 31.823 0.001 0.000 0.654 5 V HN 0.624 nan 8.190 nan 0.000 0.451 6 K N 0.101 120.465 120.400 -0.060 0.000 2.097 6 K HA -0.224 4.096 4.320 0.000 0.000 0.206 6 K C 2.186 178.796 176.600 0.016 0.000 1.049 6 K CA 1.689 57.916 56.287 -0.100 0.000 0.933 6 K CB -0.180 32.255 32.500 -0.109 0.000 0.717 6 K HN 0.399 nan 8.250 nan 0.000 0.442 7 E N 1.118 121.352 120.200 0.056 0.000 2.106 7 E HA -0.111 4.239 4.350 0.000 0.000 0.192 7 E C 1.835 178.478 176.600 0.072 0.000 0.984 7 E CA 1.258 57.693 56.400 0.059 0.000 0.806 7 E CB 0.154 29.898 29.700 0.073 0.000 0.750 7 E HN 0.136 nan 8.360 nan 0.000 0.458 8 R N -1.112 119.456 120.500 0.112 0.000 2.092 8 R HA -0.127 4.214 4.340 0.000 0.000 0.231 8 R C 2.240 178.654 176.300 0.190 0.000 1.119 8 R CA 1.389 57.576 56.100 0.145 0.000 0.970 8 R CB -0.496 29.900 30.300 0.160 0.000 0.864 8 R HN 0.288 nan 8.270 nan 0.000 0.440 9 Y N 1.877 122.204 120.300 0.045 0.000 2.181 9 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 9 Y C 2.198 178.168 175.900 0.116 0.000 1.146 9 Y CA 1.619 59.758 58.100 0.065 0.000 1.164 9 Y CB -0.087 38.301 38.460 -0.121 0.000 0.982 9 Y HN -0.139 nan 8.280 nan 0.000 0.515 10 K N -0.029 120.295 120.400 -0.125 0.000 2.097 10 K HA -0.234 4.086 4.320 0.000 0.000 0.205 10 K C 1.967 178.489 176.600 -0.131 0.000 1.050 10 K CA 1.630 57.794 56.287 -0.206 0.000 0.938 10 K CB -0.305 32.151 32.500 -0.073 0.000 0.718 10 K HN 0.314 nan 8.250 nan 0.000 0.442 11 N N -0.000 118.680 118.700 -0.033 0.000 2.188 11 N HA -0.154 4.586 4.740 0.000 0.000 0.184 11 N C 1.477 176.983 175.510 -0.007 0.000 1.018 11 N CA 0.996 54.035 53.050 -0.019 0.000 0.858 11 N CB -0.204 38.300 38.487 0.028 0.000 0.989 11 N HN 0.227 nan 8.380 nan 0.000 0.426 12 F N 0.891 120.801 119.950 -0.068 0.000 2.102 12 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 12 F C 1.815 177.558 175.800 -0.094 0.000 1.105 12 F CA 1.149 59.157 58.000 0.013 0.000 1.239 12 F CB -0.196 38.861 39.000 0.094 0.000 0.991 12 F HN 0.024 nan 8.300 nan 0.000 0.474 13 L N 0.199 121.394 121.223 -0.046 0.000 2.012 13 L HA -0.286 4.054 4.340 0.000 0.000 0.210 13 L C 2.234 178.996 176.870 -0.179 0.000 1.073 13 L CA 1.926 56.685 54.840 -0.135 0.000 0.748 13 L CB -1.005 40.916 42.059 -0.230 0.000 0.891 13 L HN 0.254 nan 8.230 nan 0.000 0.431 14 N N -0.197 118.395 118.700 -0.180 0.000 2.188 14 N HA -0.187 4.553 4.740 0.000 0.000 0.184 14 N C 1.887 177.248 175.510 -0.249 0.000 1.018 14 N CA 1.290 54.245 53.050 -0.159 0.000 0.858 14 N CB 0.086 38.493 38.487 -0.134 0.000 0.989 14 N HN 0.331 nan 8.380 nan 0.000 0.426 15 Q N -1.850 117.671 119.800 -0.464 0.000 2.269 15 Q HA 0.017 4.357 4.340 0.000 0.000 0.201 15 Q C 0.593 175.826 176.000 -1.279 0.000 0.946 15 Q CA 0.801 56.084 55.803 -0.866 0.000 0.877 15 Q CB 0.328 28.407 28.738 -1.098 0.000 0.963 15 Q HN 0.587 nan 8.270 nan 0.000 0.472 16 H N -1.584 117.065 119.070 -0.702 0.000 3.398 16 H HA 0.261 4.817 4.556 -0.000 0.000 0.260 16 H C -0.561 174.492 175.328 -0.458 0.000 1.189 16 H CA 0.067 55.622 56.048 -0.823 0.000 1.145 16 H CB 1.226 30.214 29.762 -1.291 0.000 1.599 16 H HN -0.113 nan 8.280 nan 0.000 0.615 17 V N 1.292 121.106 119.914 -0.166 0.000 2.328 17 V HA 0.588 4.708 4.120 0.000 0.000 0.278 17 V C 0.495 176.640 176.094 0.086 0.000 1.021 17 V CA -0.490 61.817 62.300 0.011 0.000 0.838 17 V CB 1.456 33.312 31.823 0.055 0.000 0.999 17 V HN 0.449 nan 8.190 nan 0.000 0.447 18 G N 5.997 114.864 108.800 0.111 0.000 3.881 18 G HA2 0.412 4.372 3.960 0.000 0.000 0.319 18 G HA3 0.412 4.372 3.960 0.000 0.000 0.319 18 G C -2.064 172.845 174.900 0.015 0.000 1.472 18 G CA -0.925 44.197 45.100 0.037 0.000 0.851 18 G HN 0.574 nan 8.290 nan 0.000 0.495 19 P HA -0.078 nan 4.420 nan 0.000 0.218 19 P C 0.912 178.214 177.300 0.005 0.000 1.146 19 P CA 1.363 64.483 63.100 0.033 0.000 0.813 19 P CB 0.405 32.129 31.700 0.040 0.000 0.778 20 D N -3.606 116.775 120.400 -0.032 0.000 2.623 20 D HA 0.070 4.710 4.640 0.000 0.000 0.252 20 D C 0.375 176.623 176.300 -0.085 0.000 1.294 20 D CA -0.183 53.789 54.000 -0.046 0.000 0.824 20 D CB -0.478 40.297 40.800 -0.040 0.000 1.070 20 D HN -0.054 nan 8.370 nan 0.000 0.487 21 M N 1.218 120.748 119.600 -0.116 0.000 2.198 21 M HA 0.294 4.774 4.480 0.000 0.000 0.315 21 M C 0.521 176.746 176.300 -0.125 0.000 1.134 21 M CA 0.182 55.365 55.300 -0.195 0.000 1.171 21 M CB 1.245 33.641 32.600 -0.340 0.000 1.413 21 M HN 0.264 nan 8.290 nan 0.000 0.467 22 S N -0.362 115.252 115.700 -0.143 0.000 2.607 22 S HA 0.458 4.928 4.470 0.000 0.000 0.273 22 S C 0.594 175.150 174.600 -0.073 0.000 1.148 22 S CA -0.460 57.692 58.200 -0.080 0.000 0.833 22 S CB 1.016 64.178 63.200 -0.064 0.000 1.130 22 S HN 0.585 nan 8.310 nan 0.000 0.470 23 V N -0.839 119.056 119.914 -0.031 0.000 2.469 23 V HA -0.163 3.957 4.120 0.000 0.000 0.251 23 V C 1.874 177.961 176.094 -0.012 0.000 1.064 23 V CA 1.850 64.145 62.300 -0.008 0.000 1.066 23 V CB -1.571 30.259 31.823 0.012 0.000 0.667 23 V HN 0.819 nan 8.190 nan 0.000 0.461 24 Q N 0.397 120.183 119.800 -0.024 0.000 2.436 24 Q HA 0.100 4.440 4.340 0.000 0.000 0.209 24 Q C 2.124 178.103 176.000 -0.034 0.000 0.965 24 Q CA 1.029 56.822 55.803 -0.018 0.000 0.910 24 Q CB -0.281 28.445 28.738 -0.020 0.000 0.980 24 Q HN 0.667 nan 8.270 nan 0.000 0.491 25 R N -1.298 119.157 120.500 -0.076 0.000 2.427 25 R HA 0.195 4.535 4.340 0.000 0.000 0.262 25 R C 1.171 177.389 176.300 -0.137 0.000 0.943 25 R CA -0.175 55.856 56.100 -0.115 0.000 1.081 25 R CB 0.014 30.207 30.300 -0.179 0.000 1.166 25 R HN 0.231 nan 8.270 nan 0.000 0.534 26 c N 1.119 119.672 118.600 -0.078 0.000 2.413 26 c HA -0.103 4.467 4.570 0.000 0.000 0.276 26 c C 2.215 176.294 174.090 -0.018 0.000 1.236 26 c CA 0.886 57.177 56.329 -0.064 0.000 1.735 26 c CB -0.596 41.927 42.510 0.022 0.000 2.031 26 c HN 0.563 nan 8.230 nan 0.000 0.474 27 N N 1.359 120.107 118.700 0.080 0.000 2.084 27 N HA -0.108 4.632 4.740 0.000 0.000 0.190 27 N C 1.995 177.552 175.510 0.079 0.000 1.030 27 N CA 2.006 55.148 53.050 0.153 0.000 0.849 27 N CB -0.796 37.775 38.487 0.139 0.000 1.012 27 N HN 0.683 nan 8.380 nan 0.000 0.423 28 S N 0.604 116.315 115.700 0.018 0.000 2.382 28 S HA -0.102 4.368 4.470 0.000 0.000 0.228 28 S C 1.944 176.520 174.600 -0.039 0.000 1.027 28 S CA 1.116 59.311 58.200 -0.009 0.000 0.991 28 S CB -0.245 62.935 63.200 -0.033 0.000 0.823 28 S HN 0.206 nan 8.310 nan 0.000 0.469 29 E N 1.438 121.582 120.200 -0.092 0.000 2.112 29 E HA 0.131 4.481 4.350 0.000 0.000 0.190 29 E C 1.783 178.363 176.600 -0.033 0.000 0.979 29 E CA 0.940 57.257 56.400 -0.138 0.000 0.814 29 E CB -0.441 29.043 29.700 -0.361 0.000 0.762 29 E HN 0.671 nan 8.360 nan 0.000 0.460 30 I N 0.201 120.782 120.570 0.018 0.000 2.439 30 I HA -0.025 4.145 4.170 0.000 0.000 0.251 30 I C 1.558 177.750 176.117 0.124 0.000 1.139 30 I CA 0.494 61.838 61.300 0.073 0.000 1.438 30 I CB -0.517 37.451 38.000 -0.053 0.000 1.085 30 I HN 0.090 nan 8.210 nan 0.000 0.427 31 G N 1.143 110.013 108.800 0.117 0.000 2.631 31 G HA2 0.069 4.029 3.960 0.000 0.000 0.271 31 G HA3 0.069 4.029 3.960 0.000 0.000 0.271 31 G C -1.933 172.921 174.900 -0.075 0.000 1.302 31 G CA -0.557 44.609 45.100 0.110 0.000 1.002 31 G HN 0.047 nan 8.290 nan 0.000 0.519 32 P HA 0.008 nan 4.420 nan 0.000 0.233 32 P C 1.087 178.324 177.300 -0.104 0.000 1.167 32 P CA 0.461 63.454 63.100 -0.177 0.000 0.770 32 P CB 0.246 31.836 31.700 -0.182 0.000 0.837 33 N N -0.689 117.971 118.700 -0.066 0.000 2.467 33 N HA 0.018 4.758 4.740 0.000 0.000 0.184 33 N C 0.709 176.186 175.510 -0.056 0.000 1.106 33 N CA 0.550 53.568 53.050 -0.052 0.000 0.892 33 N CB -0.029 38.437 38.487 -0.035 0.000 0.969 33 N HN 0.288 nan 8.380 nan 0.000 0.454 34 N N -0.476 118.186 118.700 -0.064 0.000 2.504 34 N HA 0.245 4.985 4.740 0.000 0.000 0.115 34 N C 0.858 176.326 175.510 -0.071 0.000 1.699 34 N CA -0.464 52.548 53.050 -0.065 0.000 1.209 34 N CB 0.627 39.074 38.487 -0.067 0.000 0.989 34 N HN -0.174 nan 8.380 nan 0.000 0.366 35 R N 1.251 121.715 120.500 -0.060 0.000 2.240 35 R HA 0.142 4.482 4.340 0.000 0.000 0.203 35 R C -0.191 176.053 176.300 -0.093 0.000 1.011 35 R CA 0.264 56.328 56.100 -0.059 0.000 1.007 35 R CB 0.029 30.319 30.300 -0.016 0.000 0.911 35 R HN 0.198 nan 8.270 nan 0.000 0.468 36 K N 1.733 122.053 120.400 -0.133 0.000 3.278 36 K HA -0.176 4.144 4.320 0.000 0.000 0.270 36 K C -0.829 175.671 176.600 -0.167 0.000 0.955 36 K CA 0.456 56.584 56.287 -0.265 0.000 0.723 36 K CB -1.654 30.685 32.500 -0.269 0.000 1.382 36 K HN 0.289 nan 8.250 nan 0.000 0.461 37 I N 2.028 122.571 120.570 -0.045 0.000 2.533 37 I HA -0.003 4.167 4.170 0.000 0.000 0.284 37 I C 1.136 177.350 176.117 0.162 0.000 1.109 37 I CA 0.447 61.743 61.300 -0.008 0.000 1.412 37 I CB 0.755 38.707 38.000 -0.079 0.000 1.396 37 I HN 0.342 nan 8.210 nan 0.000 0.543 38 T N 4.422 119.030 114.554 0.091 0.000 2.893 38 T HA 0.483 4.833 4.350 0.000 0.000 0.291 38 T C -0.482 174.257 174.700 0.066 0.000 1.028 38 T CA -0.949 61.238 62.100 0.146 0.000 0.995 38 T CB 1.778 70.715 68.868 0.114 0.000 1.051 38 T HN 0.284 nan 8.240 nan 0.000 0.470 39 L N 3.475 124.735 121.223 0.063 0.000 2.455 39 L HA 0.369 4.709 4.340 0.000 0.000 0.272 39 L C 0.796 177.687 176.870 0.037 0.000 1.174 39 L CA 0.286 55.150 54.840 0.040 0.000 0.869 39 L CB 0.176 42.254 42.059 0.031 0.000 1.130 39 L HN 0.994 nan 8.230 nan 0.000 0.474 40 S N 3.361 119.085 115.700 0.038 0.000 2.558 40 S HA 0.437 4.907 4.470 0.000 0.000 0.288 40 S C 1.147 175.764 174.600 0.030 0.000 1.318 40 S CA -0.094 58.128 58.200 0.037 0.000 1.056 40 S CB 0.561 63.791 63.200 0.050 0.000 0.853 40 S HN 1.848 nan 8.310 nan 0.000 0.505 41 G N 1.296 110.110 108.800 0.022 0.000 2.195 41 G HA2 -0.175 3.785 3.960 0.000 0.000 0.246 41 G HA3 -0.175 3.785 3.960 0.000 0.000 0.246 41 G C 0.250 175.160 174.900 0.017 0.000 0.984 41 G CA 0.560 45.671 45.100 0.018 0.000 0.633 41 G HN 1.955 nan 8.290 nan 0.000 0.525 42 T N -2.472 112.095 114.554 0.020 0.000 2.883 42 T HA 0.615 4.965 4.350 0.000 0.000 0.296 42 T C 0.550 175.265 174.700 0.024 0.000 1.117 42 T CA 0.422 62.535 62.100 0.022 0.000 1.006 42 T CB 2.145 71.028 68.868 0.026 0.000 1.191 42 T HN 0.281 nan 8.240 nan 0.000 0.508 43 D N 0.058 120.472 120.400 0.023 0.000 2.367 43 D HA -0.014 4.626 4.640 0.000 0.000 0.207 43 D C 0.628 176.954 176.300 0.043 0.000 1.034 43 D CA 0.142 54.155 54.000 0.022 0.000 0.861 43 D CB 0.036 40.843 40.800 0.011 0.000 0.943 43 D HN 0.634 nan 8.370 nan 0.000 0.515 44 N N 0.092 118.831 118.700 0.065 0.000 2.110 44 N HA 0.106 4.846 4.740 0.000 0.000 0.230 44 N C 0.349 175.924 175.510 0.107 0.000 1.353 44 N CA -0.357 52.761 53.050 0.115 0.000 0.807 44 N CB 0.100 38.626 38.487 0.064 0.000 1.244 44 N HN 0.044 nan 8.380 nan 0.000 0.504 45 G N 0.339 109.177 108.800 0.063 0.000 2.448 45 G HA2 0.434 4.394 3.960 0.000 0.000 0.285 45 G HA3 0.434 4.394 3.960 0.000 0.000 0.285 45 G C -0.285 174.579 174.900 -0.060 0.000 1.176 45 G CA -0.356 44.742 45.100 -0.004 0.000 0.852 45 G HN 0.309 nan 8.290 nan 0.000 0.530 46 c N 1.478 120.002 118.600 -0.126 0.000 2.576 46 c HA 0.296 4.866 4.570 0.000 0.000 0.401 46 c C 0.984 175.079 174.090 0.008 0.000 1.314 46 c CA -0.738 55.522 56.329 -0.115 0.000 1.855 46 c CB -0.471 41.948 42.510 -0.152 0.000 2.537 46 c HN 0.618 nan 8.230 nan 0.000 0.578 47 K N 4.441 124.892 120.400 0.085 0.000 2.355 47 K HA 0.112 4.432 4.320 0.000 0.000 0.270 47 K C -1.239 175.448 176.600 0.145 0.000 1.003 47 K CA -0.619 55.722 56.287 0.090 0.000 0.957 47 K CB 0.747 33.281 32.500 0.056 0.000 0.939 47 K HN 0.512 nan 8.250 nan 0.000 0.482 48 P HA -0.056 nan 4.420 nan 0.000 0.224 48 P C 0.012 177.397 177.300 0.142 0.000 1.157 48 P CA 0.702 63.853 63.100 0.084 0.000 0.799 48 P CB 0.480 32.203 31.700 0.039 0.000 0.809 49 V N -0.367 119.614 119.914 0.112 0.000 2.891 49 V HA 0.597 4.717 4.120 0.000 0.000 0.304 49 V C -2.065 174.012 176.094 -0.028 0.000 1.171 49 V CA -0.775 61.572 62.300 0.077 0.000 0.943 49 V CB 2.245 34.096 31.823 0.046 0.000 1.037 49 V HN -0.029 nan 8.190 nan 0.000 0.427 50 N N 2.650 121.265 118.700 -0.141 0.000 2.478 50 N HA 0.613 5.353 4.740 0.000 0.000 0.291 50 N C -1.194 174.060 175.510 -0.427 0.000 1.090 50 N CA -0.252 52.604 53.050 -0.323 0.000 0.911 50 N CB 2.397 40.589 38.487 -0.491 0.000 1.546 50 N HN 0.674 nan 8.380 nan 0.000 0.500 51 T N 3.109 117.393 114.554 -0.451 0.000 2.795 51 T HA 0.433 4.783 4.350 0.000 0.000 0.282 51 T C -0.801 173.522 174.700 -0.627 0.000 0.980 51 T CA -0.041 61.779 62.100 -0.468 0.000 1.012 51 T CB 0.154 68.687 68.868 -0.558 0.000 0.936 51 T HN 0.252 nan 8.240 nan 0.000 0.457 52 F N 2.485 122.279 119.950 -0.261 0.000 2.415 52 F HA 0.504 5.031 4.527 0.000 0.000 0.348 52 F C 0.502 176.196 175.800 -0.177 0.000 1.119 52 F CA -1.080 56.779 58.000 -0.234 0.000 1.069 52 F CB 0.719 39.608 39.000 -0.184 0.000 1.124 52 F HN 0.361 nan 8.300 nan 0.000 0.472 53 I N 4.673 125.241 120.570 -0.003 0.000 2.371 53 I HA 0.096 4.266 4.170 0.000 0.000 0.290 53 I C -0.466 175.728 176.117 0.127 0.000 1.028 53 I CA -0.573 60.763 61.300 0.060 0.000 1.345 53 I CB 0.780 38.801 38.000 0.035 0.000 1.407 53 I HN 0.303 nan 8.210 nan 0.000 0.501 54 L N 7.523 128.833 121.223 0.145 0.000 2.423 54 L HA 0.497 4.837 4.340 0.000 0.000 0.249 54 L C 0.395 177.355 176.870 0.151 0.000 1.276 54 L CA 0.220 55.129 54.840 0.115 0.000 1.199 54 L CB -1.137 40.968 42.059 0.076 0.000 1.407 54 L HN 0.725 nan 8.230 nan 0.000 0.410 55 A N 1.214 124.142 122.820 0.179 0.000 2.610 55 A HA 0.559 4.879 4.320 0.000 0.000 0.291 55 A C -0.502 177.192 177.584 0.183 0.000 1.086 55 A CA -0.889 51.276 52.037 0.213 0.000 0.677 55 A CB 1.212 20.468 19.000 0.427 0.000 1.278 55 A HN 0.379 nan 8.150 nan 0.000 0.414 56 N N 0.478 119.279 118.700 0.169 0.000 2.482 56 N HA 0.019 4.759 4.740 0.000 0.000 0.260 56 N C 0.697 176.322 175.510 0.192 0.000 1.236 56 N CA 0.425 53.565 53.050 0.150 0.000 0.938 56 N CB 1.066 39.625 38.487 0.120 0.000 1.128 56 N HN 0.867 nan 8.380 nan 0.000 0.448 57 K N 2.408 122.924 120.400 0.195 0.000 2.147 57 K HA -0.125 4.195 4.320 0.000 0.000 0.205 57 K C 1.482 178.227 176.600 0.242 0.000 1.049 57 K CA 0.897 57.338 56.287 0.258 0.000 0.936 57 K CB -0.043 32.634 32.500 0.295 0.000 0.722 57 K HN 0.502 nan 8.250 nan 0.000 0.446 58 R N 0.444 121.052 120.500 0.181 0.000 2.092 58 R HA -0.033 4.307 4.340 0.000 0.000 0.231 58 R C 2.390 178.764 176.300 0.122 0.000 1.119 58 R CA 1.048 57.223 56.100 0.125 0.000 0.970 58 R CB -0.396 29.958 30.300 0.089 0.000 0.864 58 R HN 0.158 nan 8.270 nan 0.000 0.440 59 L N 0.918 122.239 121.223 0.163 0.000 2.093 59 L HA -0.064 4.276 4.340 0.000 0.000 0.208 59 L C 1.925 178.964 176.870 0.282 0.000 1.085 59 L CA 1.527 56.491 54.840 0.207 0.000 0.755 59 L CB -0.076 42.118 42.059 0.226 0.000 0.904 59 L HN 0.101 nan 8.230 nan 0.000 0.435 60 I N -0.536 120.191 120.570 0.262 0.000 2.252 60 I HA -0.296 3.874 4.170 0.000 0.000 0.245 60 I C 2.491 178.664 176.117 0.093 0.000 1.102 60 I CA 1.323 62.713 61.300 0.150 0.000 1.385 60 I CB -0.353 37.759 38.000 0.187 0.000 1.064 60 I HN 0.266 nan 8.210 nan 0.000 0.414 61 K N 0.841 121.304 120.400 0.105 0.000 2.152 61 K HA -0.215 4.105 4.320 0.000 0.000 0.206 61 K C 2.039 178.613 176.600 -0.043 0.000 1.048 61 K CA 1.958 58.245 56.287 -0.001 0.000 0.933 61 K CB -0.151 32.312 32.500 -0.063 0.000 0.721 61 K HN 0.462 nan 8.250 nan 0.000 0.447 62 T N -2.044 112.520 114.554 0.016 0.000 2.977 62 T HA -0.063 4.287 4.350 0.000 0.000 0.271 62 T C 1.746 176.463 174.700 0.029 0.000 1.105 62 T CA 1.060 63.167 62.100 0.012 0.000 1.116 62 T CB -0.257 68.641 68.868 0.051 0.000 0.878 62 T HN -0.002 nan 8.240 nan 0.000 0.509 63 V N 0.677 120.619 119.914 0.048 0.000 2.759 63 V HA -0.113 4.007 4.120 0.000 0.000 0.256 63 V C 2.759 178.845 176.094 -0.013 0.000 1.080 63 V CA 1.070 63.394 62.300 0.040 0.000 1.101 63 V CB -0.872 30.951 31.823 0.001 0.000 0.698 63 V HN 0.668 nan 8.190 nan 0.000 0.477 64 c N 0.281 118.849 118.600 -0.052 0.000 2.539 64 c HA 0.367 4.937 4.570 0.000 0.000 0.271 64 c C 1.766 175.811 174.090 -0.075 0.000 1.412 64 c CA 0.279 56.563 56.329 -0.075 0.000 1.729 64 c CB -1.723 40.717 42.510 -0.117 0.000 1.739 64 c HN 0.682 nan 8.230 nan 0.000 0.570 65 G N 0.596 109.360 108.800 -0.060 0.000 3.364 65 G HA2 0.243 4.203 3.960 0.000 0.000 0.191 65 G HA3 0.243 4.203 3.960 0.000 0.000 0.191 65 G C 0.960 175.845 174.900 -0.025 0.000 1.352 65 G CA -0.207 44.860 45.100 -0.055 0.000 0.758 65 G HN 0.352 nan 8.290 nan 0.000 0.730 66 R N 0.051 120.539 120.500 -0.019 0.000 2.316 66 R HA 0.315 4.655 4.340 0.000 0.000 0.202 66 R C 1.461 177.773 176.300 0.019 0.000 1.029 66 R CA 1.234 57.332 56.100 -0.003 0.000 1.018 66 R CB -0.076 30.221 30.300 -0.006 0.000 0.888 66 R HN 0.270 nan 8.270 nan 0.000 0.471 67 A N 0.970 123.811 122.820 0.036 0.000 2.415 67 A HA 0.394 4.714 4.320 0.000 0.000 0.248 67 A C 0.460 178.100 177.584 0.094 0.000 1.299 67 A CA 0.098 52.180 52.037 0.075 0.000 0.899 67 A CB 0.283 19.349 19.000 0.109 0.000 0.997 67 A HN 0.462 nan 8.150 nan 0.000 0.506 68 G N -1.593 107.240 108.800 0.056 0.000 2.642 68 G HA2 0.559 4.519 3.960 0.000 0.000 0.293 68 G HA3 0.559 4.519 3.960 0.000 0.000 0.293 68 G C -0.944 173.972 174.900 0.026 0.000 1.341 68 G CA -0.322 44.809 45.100 0.052 0.000 0.916 68 G HN 0.142 nan 8.290 nan 0.000 0.474 69 S N 0.767 116.478 115.700 0.019 0.000 2.570 69 S HA 0.728 5.198 4.470 0.000 0.000 0.286 69 S C -2.825 171.769 174.600 -0.010 0.000 1.099 69 S CA -0.942 57.259 58.200 0.002 0.000 0.913 69 S CB 2.766 65.965 63.200 -0.001 0.000 1.085 69 S HN 0.614 nan 8.310 nan 0.000 0.480 70 P HA 0.117 nan 4.420 nan 0.000 0.271 70 P C -1.307 175.975 177.300 -0.029 0.000 1.216 70 P CA -0.121 62.966 63.100 -0.022 0.000 0.776 70 P CB 0.392 32.079 31.700 -0.021 0.000 0.881 71 Q N 1.948 121.727 119.800 -0.035 0.000 2.786 71 Q HA 0.441 4.781 4.340 0.000 0.000 0.240 71 Q C 0.452 176.422 176.000 -0.050 0.000 0.928 71 Q CA -0.204 55.571 55.803 -0.047 0.000 0.721 71 Q CB 0.378 29.082 28.738 -0.058 0.000 1.318 71 Q HN 0.819 nan 8.270 nan 0.000 0.474 72 G N 3.695 112.469 108.800 -0.043 0.000 2.583 72 G HA2 -0.438 3.522 3.960 0.000 0.000 0.292 72 G HA3 -0.438 3.522 3.960 0.000 0.000 0.292 72 G C 0.205 175.085 174.900 -0.033 0.000 1.203 72 G CA 0.555 45.631 45.100 -0.039 0.000 0.987 72 G HN 0.836 nan 8.290 nan 0.000 0.554 73 N N 0.283 118.963 118.700 -0.033 0.000 2.314 73 N HA 0.332 5.072 4.740 0.000 0.000 0.200 73 N C 0.907 176.403 175.510 -0.023 0.000 1.135 73 N CA 0.607 53.641 53.050 -0.025 0.000 0.835 73 N CB 0.203 38.675 38.487 -0.024 0.000 0.989 73 N HN 0.511 nan 8.380 nan 0.000 0.478 74 M N 0.328 119.909 119.600 -0.030 0.000 2.872 74 M HA 0.504 4.984 4.480 0.000 0.000 0.290 74 M C -0.138 176.144 176.300 -0.029 0.000 1.180 74 M CA -1.252 54.033 55.300 -0.025 0.000 0.839 74 M CB 1.514 34.092 32.600 -0.037 0.000 1.667 74 M HN -0.046 nan 8.290 nan 0.000 0.512 75 V N -0.515 119.381 119.914 -0.029 0.000 2.789 75 V HA 0.736 4.856 4.120 0.000 0.000 0.311 75 V C -0.935 175.145 176.094 -0.023 0.000 1.073 75 V CA -0.929 61.356 62.300 -0.025 0.000 0.921 75 V CB 2.285 34.094 31.823 -0.023 0.000 1.009 75 V HN 0.938 nan 8.190 nan 0.000 0.426 76 R N 3.218 123.715 120.500 -0.004 0.000 2.445 76 R HA 0.658 4.998 4.340 0.000 0.000 0.308 76 R C 0.238 176.588 176.300 0.083 0.000 0.961 76 R CA 0.109 56.225 56.100 0.027 0.000 0.862 76 R CB 1.829 32.137 30.300 0.012 0.000 1.144 76 R HN 1.163 nan 8.270 nan 0.000 0.447 77 S N 3.064 118.851 115.700 0.146 0.000 2.562 77 S HA 0.045 4.515 4.470 0.000 0.000 0.281 77 S C 0.495 175.285 174.600 0.316 0.000 1.333 77 S CA -0.624 57.717 58.200 0.235 0.000 1.052 77 S CB 1.016 64.414 63.200 0.330 0.000 0.884 77 S HN 0.715 nan 8.310 nan 0.000 0.506 78 N N 1.507 120.357 118.700 0.250 0.000 2.331 78 N HA 0.008 4.748 4.740 0.000 0.000 0.180 78 N C 0.130 175.845 175.510 0.342 0.000 1.019 78 N CA 0.857 54.046 53.050 0.232 0.000 0.881 78 N CB -0.153 38.415 38.487 0.135 0.000 0.972 78 N HN 0.646 nan 8.380 nan 0.000 0.435 79 Q N 0.165 120.138 119.800 0.289 0.000 2.348 79 Q HA 0.464 4.804 4.340 0.000 0.000 0.271 79 Q C -2.458 173.502 176.000 -0.067 0.000 1.067 79 Q CA -1.915 53.958 55.803 0.117 0.000 0.839 79 Q CB 2.033 30.742 28.738 -0.048 0.000 1.354 79 Q HN 0.071 nan 8.270 nan 0.000 0.447 80 P HA 0.381 nan 4.420 nan 0.000 0.279 80 P C -0.984 176.189 177.300 -0.211 0.000 1.252 80 P CA -0.226 62.561 63.100 -0.522 0.000 0.811 80 P CB 0.628 31.866 31.700 -0.771 0.000 1.035 81 F N 0.985 120.844 119.950 -0.152 0.000 2.546 81 F HA 0.419 4.947 4.527 0.000 0.000 0.320 81 F C -1.864 173.921 175.800 -0.024 0.000 1.076 81 F CA -2.466 55.508 58.000 -0.044 0.000 0.928 81 F CB 2.144 41.162 39.000 0.030 0.000 1.189 81 F HN 0.144 nan 8.300 nan 0.000 0.465 82 P HA 0.238 nan 4.420 nan 0.000 0.271 82 P C -1.170 176.214 177.300 0.140 0.000 1.216 82 P CA -0.063 63.094 63.100 0.096 0.000 0.776 82 P CB 1.303 33.037 31.700 0.057 0.000 0.881 83 V N 0.036 120.011 119.914 0.101 0.000 3.188 83 V HA 0.625 4.745 4.120 0.000 0.000 0.305 83 V C -0.991 175.145 176.094 0.069 0.000 1.232 83 V CA -1.059 61.296 62.300 0.091 0.000 1.043 83 V CB 2.152 34.029 31.823 0.090 0.000 1.068 83 V HN 0.196 nan 8.190 nan 0.000 0.439 84 V N 2.191 122.150 119.914 0.075 0.000 2.407 84 V HA 0.517 4.637 4.120 0.000 0.000 0.291 84 V C -0.128 176.013 176.094 0.078 0.000 1.018 84 V CA -0.502 61.844 62.300 0.077 0.000 0.842 84 V CB 1.531 33.398 31.823 0.073 0.000 0.996 84 V HN 1.033 nan 8.190 nan 0.000 0.426 85 K N 4.526 124.957 120.400 0.052 0.000 2.240 85 K HA 0.509 4.829 4.320 0.000 0.000 0.271 85 K C -1.067 175.562 176.600 0.048 0.000 1.018 85 K CA -0.346 55.958 56.287 0.028 0.000 0.874 85 K CB 0.871 33.397 32.500 0.043 0.000 1.098 85 K HN 0.708 nan 8.250 nan 0.000 0.458 86 c N 4.548 123.161 118.600 0.021 0.000 2.264 86 c HA 0.478 5.048 4.570 0.000 0.000 0.324 86 c C -0.384 173.821 174.090 0.192 0.000 1.267 86 c CA -0.915 55.448 56.329 0.057 0.000 1.618 86 c CB 0.307 42.711 42.510 -0.177 0.000 2.278 86 c HN 0.524 nan 8.230 nan 0.000 0.499 87 V N 4.760 124.856 119.914 0.303 0.000 2.495 87 V HA 0.349 4.469 4.120 0.000 0.000 0.298 87 V C -0.026 176.210 176.094 0.236 0.000 1.031 87 V CA -0.593 61.858 62.300 0.253 0.000 0.871 87 V CB 1.675 33.568 31.823 0.117 0.000 0.988 87 V HN 0.722 nan 8.190 nan 0.000 0.432 88 L N 4.103 125.372 121.223 0.078 0.000 2.462 88 L HA 0.199 4.539 4.340 0.000 0.000 0.272 88 L C 0.911 177.661 176.870 -0.200 0.000 1.166 88 L CA 0.876 55.516 54.840 -0.333 0.000 0.880 88 L CB 0.206 42.108 42.059 -0.262 0.000 1.142 88 L HN 0.772 nan 8.230 nan 0.000 0.473 89 N N 2.592 121.138 118.700 -0.256 0.000 2.397 89 N HA 0.136 4.876 4.740 0.000 0.000 0.190 89 N C -0.574 174.858 175.510 -0.130 0.000 1.099 89 N CA 0.030 53.000 53.050 -0.133 0.000 0.876 89 N CB 0.359 38.797 38.487 -0.083 0.000 1.143 89 N HN 0.746 nan 8.380 nan 0.000 0.468 90 N N -1.161 117.430 118.700 -0.182 0.000 2.598 90 N HA 0.534 5.274 4.740 0.000 0.000 0.263 90 N C -1.770 173.656 175.510 -0.139 0.000 1.254 90 N CA 0.354 53.329 53.050 -0.126 0.000 0.863 90 N CB 1.907 40.342 38.487 -0.086 0.000 1.586 90 N HN 0.261 nan 8.380 nan 0.000 0.491 91 G N 1.191 109.941 108.800 -0.084 0.000 2.788 91 G HA2 -0.088 3.872 3.960 0.000 0.000 0.686 91 G HA3 -0.088 3.872 3.960 0.000 0.000 0.686 91 G C -0.337 174.532 174.900 -0.052 0.000 1.147 91 G CA -0.294 44.785 45.100 -0.035 0.000 0.755 91 G HN 0.545 nan 8.290 nan 0.000 0.634 92 E N -0.188 120.013 120.200 0.002 0.000 2.399 92 E HA 0.191 4.541 4.350 0.000 0.000 0.205 92 E C 1.374 177.958 176.600 -0.026 0.000 0.906 92 E CA 0.920 57.310 56.400 -0.017 0.000 0.998 92 E CB 0.414 30.116 29.700 0.003 0.000 1.002 92 E HN 0.846 nan 8.360 nan 0.000 0.501 93 R N -0.165 120.344 120.500 0.015 0.000 2.771 93 R HA 0.430 4.770 4.340 0.000 0.000 0.274 93 R C -0.587 175.612 176.300 -0.168 0.000 0.987 93 R CA -0.807 55.266 56.100 -0.046 0.000 0.908 93 R CB 0.760 31.080 30.300 0.034 0.000 1.213 93 R HN -0.053 nan 8.270 nan 0.000 0.468 94 H N 1.790 120.794 119.070 -0.109 0.000 2.871 94 H HA 0.060 4.616 4.556 0.000 0.000 0.355 94 H C -1.570 173.457 175.328 -0.502 0.000 1.092 94 H CA -0.827 55.094 56.048 -0.213 0.000 1.420 94 H CB 1.024 30.708 29.762 -0.131 0.000 1.400 94 H HN 0.467 nan 8.280 nan 0.000 0.604 95 P HA 0.078 nan 4.420 nan 0.000 0.248 95 P C -0.423 176.694 177.300 -0.304 0.000 1.708 95 P CA 0.137 63.061 63.100 -0.292 0.000 1.062 95 P CB -0.196 31.372 31.700 -0.220 0.000 1.562 96 Y N -1.300 119.007 120.300 0.013 0.000 2.571 96 Y HA 0.180 4.730 4.550 -0.000 0.000 0.275 96 Y C 1.158 177.011 175.900 -0.077 0.000 1.179 96 Y CA -1.423 56.662 58.100 -0.025 0.000 1.242 96 Y CB -1.009 37.427 38.460 -0.040 0.000 1.126 96 Y HN 0.012 nan 8.280 nan 0.000 0.524 97 c N 2.383 120.970 118.600 -0.023 0.000 2.624 97 c HA 0.267 4.837 4.570 0.000 0.000 0.397 97 c C 0.662 174.699 174.090 -0.087 0.000 1.331 97 c CA -0.584 55.674 56.329 -0.119 0.000 1.716 97 c CB -0.849 41.625 42.510 -0.061 0.000 2.452 97 c HN 0.336 nan 8.230 nan 0.000 0.586 98 E N 2.364 122.387 120.200 -0.295 0.000 2.210 98 E HA 0.473 4.823 4.350 0.000 0.000 0.266 98 E C -1.654 174.695 176.600 -0.418 0.000 0.883 98 E CA -0.363 55.938 56.400 -0.165 0.000 0.761 98 E CB 1.351 31.008 29.700 -0.072 0.000 1.156 98 E HN 0.683 nan 8.360 nan 0.000 0.412 99 Y N 1.462 121.772 120.300 0.017 0.000 2.524 99 Y HA 0.465 5.015 4.550 0.000 0.000 0.344 99 Y C 0.427 176.338 175.900 0.018 0.000 1.012 99 Y CA -0.921 57.190 58.100 0.018 0.000 1.068 99 Y CB 1.653 40.131 38.460 0.030 0.000 1.249 99 Y HN 0.225 nan 8.280 nan 0.000 0.468 100 R N 0.961 121.563 120.500 0.169 0.000 2.265 100 R HA 0.575 4.915 4.340 0.000 0.000 0.319 100 R C -0.148 176.229 176.300 0.130 0.000 1.006 100 R CA -0.631 55.536 56.100 0.111 0.000 0.880 100 R CB 1.142 31.484 30.300 0.069 0.000 1.077 100 R HN 0.881 nan 8.270 nan 0.000 0.454 101 G N 1.106 109.964 108.800 0.096 0.000 2.388 101 G HA2 0.454 4.414 3.960 0.000 0.000 0.330 101 G HA3 0.454 4.414 3.960 0.000 0.000 0.330 101 G C -0.783 174.152 174.900 0.057 0.000 1.142 101 G CA -0.278 44.869 45.100 0.079 0.000 0.908 101 G HN 0.389 nan 8.290 nan 0.000 0.473 102 T N 0.690 115.277 114.554 0.055 0.000 2.848 102 T HA 0.459 4.809 4.350 0.000 0.000 0.285 102 T C -0.213 174.513 174.700 0.044 0.000 0.995 102 T CA -0.634 61.494 62.100 0.046 0.000 0.970 102 T CB 1.879 70.777 68.868 0.049 0.000 0.976 102 T HN 0.553 nan 8.240 nan 0.000 0.441 103 R N 2.548 123.070 120.500 0.036 0.000 2.229 103 R HA 0.668 5.008 4.340 0.000 0.000 0.328 103 R C -0.161 176.161 176.300 0.037 0.000 1.009 103 R CA -0.127 55.993 56.100 0.034 0.000 0.864 103 R CB 0.193 30.506 30.300 0.023 0.000 1.085 103 R HN 0.824 nan 8.270 nan 0.000 0.453 104 S N 1.155 116.882 115.700 0.045 0.000 2.776 104 S HA 0.646 5.116 4.470 0.000 0.000 0.292 104 S C -1.107 173.521 174.600 0.047 0.000 1.187 104 S CA -0.871 57.357 58.200 0.047 0.000 0.834 104 S CB 1.656 64.890 63.200 0.058 0.000 1.199 104 S HN 0.420 nan 8.310 nan 0.000 0.514 105 T N 1.856 116.433 114.554 0.039 0.000 2.881 105 T HA 0.727 5.077 4.350 0.000 0.000 0.291 105 T C -1.096 173.612 174.700 0.013 0.000 0.990 105 T CA -0.772 61.337 62.100 0.016 0.000 0.976 105 T CB 0.943 69.801 68.868 -0.016 0.000 0.970 105 T HN 0.520 nan 8.240 nan 0.000 0.438 106 R N 1.688 122.202 120.500 0.023 0.000 2.725 106 R HA 0.364 4.704 4.340 0.000 0.000 0.277 106 R C -1.397 174.897 176.300 -0.009 0.000 0.987 106 R CA -0.940 55.190 56.100 0.050 0.000 0.901 106 R CB 1.312 31.697 30.300 0.142 0.000 1.207 106 R HN 0.599 nan 8.270 nan 0.000 0.463 107 Y N 2.563 122.946 120.300 0.138 0.000 2.436 107 Y HA 0.242 4.792 4.550 0.000 0.000 0.336 107 Y C 1.332 177.286 175.900 0.091 0.000 1.049 107 Y CA -0.255 57.929 58.100 0.139 0.000 1.294 107 Y CB 0.414 38.925 38.460 0.085 0.000 1.179 107 Y HN 0.405 nan 8.280 nan 0.000 0.520 108 I N 1.114 121.781 120.570 0.161 0.000 2.440 108 I HA 0.602 4.772 4.170 0.000 0.000 0.294 108 I C -0.904 175.165 176.117 -0.079 0.000 0.995 108 I CA -0.923 60.372 61.300 -0.008 0.000 1.306 108 I CB 1.223 39.195 38.000 -0.046 0.000 1.407 108 I HN 0.165 nan 8.210 nan 0.000 0.501 109 V N 6.983 126.757 119.914 -0.232 0.000 2.378 109 V HA 0.494 4.614 4.120 0.000 0.000 0.288 109 V C 0.150 176.110 176.094 -0.222 0.000 1.016 109 V CA -0.370 61.834 62.300 -0.161 0.000 0.840 109 V CB 1.249 33.007 31.823 -0.109 0.000 0.994 109 V HN 0.600 nan 8.190 nan 0.000 0.431 110 L N 3.580 124.739 121.223 -0.107 0.000 2.301 110 L HA 0.679 5.019 4.340 0.000 0.000 0.264 110 L C -0.241 176.636 176.870 0.013 0.000 1.016 110 L CA -0.964 53.848 54.840 -0.046 0.000 0.821 110 L CB 2.217 44.240 42.059 -0.060 0.000 1.346 110 L HN 0.456 nan 8.230 nan 0.000 0.429 111 K N 0.378 120.828 120.400 0.082 0.000 2.159 111 K HA 0.598 4.918 4.320 0.000 0.000 0.266 111 K C -1.537 175.070 176.600 0.011 0.000 0.975 111 K CA -0.370 55.953 56.287 0.060 0.000 0.865 111 K CB 1.371 33.931 32.500 0.100 0.000 1.087 111 K HN 0.601 nan 8.250 nan 0.000 0.446 112 c N 2.486 121.084 118.600 -0.003 0.000 2.561 112 c HA 0.528 5.098 4.570 0.000 0.000 0.319 112 c C -0.865 173.238 174.090 0.022 0.000 1.198 112 c CA -0.679 55.644 56.329 -0.011 0.000 1.665 112 c CB 1.332 43.819 42.510 -0.038 0.000 2.258 112 c HN 0.926 nan 8.230 nan 0.000 0.493 113 E N 0.575 120.811 120.200 0.060 0.000 2.290 113 E HA 0.287 4.638 4.350 0.000 0.000 0.274 113 E C -0.569 176.104 176.600 0.122 0.000 0.889 113 E CA -0.189 56.255 56.400 0.073 0.000 0.760 113 E CB 0.923 30.672 29.700 0.082 0.000 1.206 113 E HN 0.786 nan 8.360 nan 0.000 0.419 114 E N 2.179 122.424 120.200 0.075 0.000 2.660 114 E HA -0.320 4.030 4.350 0.000 0.000 0.260 114 E C 0.576 177.161 176.600 -0.026 0.000 1.122 114 E CA 0.621 57.070 56.400 0.082 0.000 0.755 114 E CB -1.416 28.397 29.700 0.189 0.000 1.345 114 E HN 1.037 nan 8.360 nan 0.000 0.421 115 G N -1.598 107.139 108.800 -0.104 0.000 2.176 115 G HA2 -0.302 3.658 3.960 0.000 0.000 0.253 115 G HA3 -0.302 3.658 3.960 0.000 0.000 0.253 115 G C -0.255 174.393 174.900 -0.419 0.000 0.979 115 G CA 0.292 45.218 45.100 -0.289 0.000 0.641 115 G HN 0.237 nan 8.290 nan 0.000 0.530 116 W N 1.505 122.713 121.300 -0.154 0.000 2.606 116 W HA 0.603 5.263 4.660 -0.000 0.000 0.332 116 W C -1.983 174.443 176.519 -0.155 0.000 1.052 116 W CA -2.607 54.608 57.345 -0.216 0.000 1.223 116 W CB 1.531 30.792 29.460 -0.332 0.000 1.383 116 W HN -0.077 nan 8.180 nan 0.000 0.524 117 P HA 0.065 nan 4.420 nan 0.000 0.281 117 P C 0.170 177.273 177.300 -0.329 0.000 1.252 117 P CA 0.086 62.948 63.100 -0.397 0.000 0.778 117 P CB 1.596 32.669 31.700 -1.045 0.000 0.895 118 V N -0.570 119.261 119.914 -0.140 0.000 3.398 118 V HA 0.412 4.532 4.120 0.000 0.000 0.298 118 V C 0.067 176.366 176.094 0.341 0.000 1.496 118 V CA 0.174 62.558 62.300 0.140 0.000 1.044 118 V CB -1.028 30.891 31.823 0.160 0.000 0.880 118 V HN 0.639 nan 8.190 nan 0.000 0.443 119 H N -0.444 118.754 119.070 0.213 0.000 3.068 119 H HA 0.604 5.160 4.556 0.000 0.000 0.342 119 H C -2.294 173.235 175.328 0.334 0.000 1.284 119 H CA -0.636 55.604 56.048 0.321 0.000 1.181 119 H CB 2.041 31.900 29.762 0.162 0.000 1.898 119 H HN 0.204 nan 8.280 nan 0.000 0.540 120 Y N 3.773 123.798 120.300 -0.458 0.000 2.350 120 Y HA 0.302 4.852 4.550 0.000 0.000 0.338 120 Y C -0.994 174.621 175.900 -0.475 0.000 0.961 120 Y CA -0.738 57.096 58.100 -0.443 0.000 1.100 120 Y CB 0.902 38.682 38.460 -1.133 0.000 1.179 120 Y HN 0.724 nan 8.280 nan 0.000 0.454 121 H N 6.676 125.425 119.070 -0.536 0.000 2.723 121 H HA 0.221 4.777 4.556 -0.000 0.000 0.294 121 H C -0.800 174.412 175.328 -0.193 0.000 1.079 121 H CA -0.281 55.631 56.048 -0.227 0.000 1.411 121 H CB 0.807 30.492 29.762 -0.128 0.000 1.439 121 H HN 0.769 nan 8.280 nan 0.000 0.474 122 E N 3.703 123.568 120.200 -0.559 0.000 2.319 122 E HA 0.086 4.436 4.350 0.000 0.000 0.268 122 E C -0.179 176.165 176.600 -0.425 0.000 1.050 122 E CA -0.751 55.487 56.400 -0.269 0.000 0.878 122 E CB 1.104 30.738 29.700 -0.109 0.000 1.066 122 E HN 0.650 nan 8.360 nan 0.000 0.406 123 D N 1.436 121.782 120.400 -0.089 0.000 2.400 123 D HA -0.030 4.610 4.640 0.000 0.000 0.238 123 D C 0.360 176.654 176.300 -0.010 0.000 1.157 123 D CA 0.316 54.320 54.000 0.006 0.000 0.889 123 D CB 0.541 41.375 40.800 0.057 0.000 1.199 123 D HN 0.346 nan 8.370 nan 0.000 0.436 124 E N 0.304 120.526 120.200 0.036 0.000 2.392 124 E HA 0.240 4.590 4.350 0.000 0.000 0.264 124 E C -0.615 176.005 176.600 0.034 0.000 1.024 124 E CA -0.479 55.943 56.400 0.036 0.000 0.903 124 E CB 0.634 30.366 29.700 0.053 0.000 0.963 124 E HN 0.249 nan 8.360 nan 0.000 0.432 125 V N 1.543 121.475 119.914 0.029 0.000 3.001 125 V HA 0.477 4.597 4.120 0.000 0.000 0.314 125 V C -0.536 175.574 176.094 0.026 0.000 1.099 125 V CA -1.139 61.180 62.300 0.031 0.000 0.989 125 V CB 1.886 33.731 31.823 0.036 0.000 1.040 125 V HN 0.753 nan 8.190 nan 0.000 0.434 126 N N 1.701 120.416 118.700 0.024 0.000 2.469 126 N HA 0.499 5.239 4.740 0.000 0.000 0.253 126 N C -0.430 175.087 175.510 0.011 0.000 0.970 126 N CA -0.234 52.826 53.050 0.017 0.000 0.940 126 N CB 1.904 40.401 38.487 0.016 0.000 1.128 126 N HN 0.943 nan 8.380 nan 0.000 0.503 127 V N 1.173 121.088 119.914 0.002 0.000 3.234 127 V HA 0.952 5.072 4.120 0.000 0.000 0.317 127 V C 0.876 176.956 176.094 -0.023 0.000 1.081 127 V CA 0.213 62.505 62.300 -0.013 0.000 1.037 127 V CB 0.662 32.471 31.823 -0.023 0.000 1.148 127 V HN 0.887 nan 8.190 nan 0.000 0.453 128 G N 0.000 108.774 108.800 -0.043 0.000 5.446 128 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 128 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925