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 2q4g_1_X DATA FIRST_RESID 2 DATA SEQUENCE ESRAKKFQRQ HMDSDSSPSS SSTYcNQMMR RRNMTQGRcK PVNTFVHEPL DATA SEQUENCE VDVQNVcFQE KVTcKNGQGN cYKSNSSMHI TDcRLTNGSR YPNcAYRTSP DATA SEQUENCE KERHIIVAcE GSPYVPVHFD ASVEDS 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.622 176.600 0.036 0.000 1.382 2 E CA 0.000 56.418 56.400 0.029 0.000 0.976 2 E CB 0.000 29.717 29.700 0.028 0.000 0.812 3 S N 3.362 119.086 115.700 0.040 0.000 2.634 3 S HA 0.369 4.839 4.470 -0.000 0.000 0.261 3 S C 0.471 175.105 174.600 0.057 0.000 1.271 3 S CA -0.798 57.428 58.200 0.044 0.000 0.985 3 S CB 0.932 64.157 63.200 0.041 0.000 0.968 3 S HN 0.491 nan 8.310 nan 0.000 0.568 4 R N 1.121 121.654 120.500 0.054 0.000 4.556 4 R HA 0.465 4.805 4.340 -0.000 0.000 0.197 4 R C 0.559 176.896 176.300 0.061 0.000 1.791 4 R CA 0.433 56.571 56.100 0.064 0.000 1.526 4 R CB -0.847 29.482 30.300 0.048 0.000 1.410 4 R HN 0.839 nan 8.270 nan 0.000 0.826 5 A N -0.315 122.559 122.820 0.091 0.000 1.782 5 A HA 0.012 4.332 4.320 -0.000 0.000 0.177 5 A C 1.390 179.068 177.584 0.158 0.000 2.025 5 A CA -0.287 51.809 52.037 0.098 0.000 1.604 5 A CB 0.105 19.131 19.000 0.043 0.000 1.619 5 A HN 0.096 nan 8.150 nan 0.000 0.290 6 K N 1.024 121.492 120.400 0.114 0.000 2.062 6 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 6 K C 1.782 178.444 176.600 0.103 0.000 1.051 6 K CA 1.531 57.878 56.287 0.101 0.000 0.941 6 K CB -0.216 32.321 32.500 0.063 0.000 0.719 6 K HN 0.550 nan 8.250 nan 0.000 0.440 7 K N 0.103 120.563 120.400 0.100 0.000 2.211 7 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 7 K C 2.012 178.661 176.600 0.082 0.000 1.047 7 K CA 0.954 57.283 56.287 0.069 0.000 0.935 7 K CB -0.157 32.388 32.500 0.075 0.000 0.728 7 K HN 0.014 nan 8.250 nan 0.000 0.452 8 F N 1.763 121.743 119.950 0.050 0.000 2.163 8 F HA -0.124 4.402 4.527 -0.001 0.000 0.297 8 F C 2.059 177.909 175.800 0.084 0.000 1.094 8 F CA 1.369 59.442 58.000 0.121 0.000 1.290 8 F CB 0.004 39.082 39.000 0.130 0.000 1.017 8 F HN 0.076 nan 8.300 nan 0.000 0.483 9 Q N -0.045 119.858 119.800 0.172 0.000 2.079 9 Q HA -0.218 4.122 4.340 -0.000 0.000 0.200 9 Q C 2.338 178.317 176.000 -0.035 0.000 0.974 9 Q CA 1.721 57.570 55.803 0.077 0.000 0.840 9 Q CB -0.372 28.444 28.738 0.130 0.000 0.898 9 Q HN 0.445 nan 8.270 nan 0.000 0.430 10 R N 0.861 121.335 120.500 -0.042 0.000 2.066 10 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 10 R C 2.023 178.241 176.300 -0.137 0.000 1.131 10 R CA 1.486 57.550 56.100 -0.060 0.000 0.955 10 R CB 0.117 30.390 30.300 -0.045 0.000 0.851 10 R HN 0.283 nan 8.270 nan 0.000 0.432 11 Q N -1.375 118.214 119.800 -0.351 0.000 2.212 11 Q HA -0.050 4.289 4.340 -0.000 0.000 0.199 11 Q C 0.870 176.157 176.000 -1.189 0.000 0.950 11 Q CA 0.807 56.169 55.803 -0.735 0.000 0.863 11 Q CB 0.489 28.678 28.738 -0.915 0.000 0.944 11 Q HN 0.607 nan 8.270 nan 0.000 0.465 12 H N -1.885 116.829 119.070 -0.593 0.000 3.233 12 H HA 0.274 4.830 4.556 -0.001 0.000 0.263 12 H C 0.035 175.135 175.328 -0.379 0.000 1.168 12 H CA -0.027 55.574 56.048 -0.746 0.000 1.159 12 H CB 0.931 30.050 29.762 -1.072 0.000 1.593 12 H HN 0.083 nan 8.280 nan 0.000 0.580 13 M N 1.272 120.808 119.600 -0.107 0.000 2.268 13 M HA 0.235 4.715 4.480 -0.000 0.000 0.344 13 M C -0.487 175.858 176.300 0.075 0.000 1.106 13 M CA -0.242 55.072 55.300 0.023 0.000 1.010 13 M CB 1.768 34.398 32.600 0.051 0.000 1.649 13 M HN -0.033 nan 8.290 nan 0.000 0.443 14 D N 0.842 121.270 120.400 0.046 0.000 3.118 14 D HA 0.274 4.913 4.640 -0.000 0.000 0.286 14 D C 0.510 176.849 176.300 0.064 0.000 1.255 14 D CA 0.092 54.100 54.000 0.014 0.000 0.748 14 D CB 0.688 41.458 40.800 -0.050 0.000 1.332 14 D HN 0.447 nan 8.370 nan 0.000 0.575 15 S N 0.130 115.876 115.700 0.076 0.000 2.427 15 S HA -0.198 4.272 4.470 -0.000 0.000 0.231 15 S C 1.042 175.717 174.600 0.124 0.000 1.045 15 S CA 1.366 59.628 58.200 0.103 0.000 1.154 15 S CB -0.064 63.188 63.200 0.085 0.000 1.093 15 S HN 0.492 nan 8.310 nan 0.000 0.422 16 D N 1.283 121.736 120.400 0.090 0.000 2.332 16 D HA 0.108 4.748 4.640 -0.000 0.000 0.244 16 D C 0.265 176.615 176.300 0.083 0.000 1.136 16 D CA 0.185 54.229 54.000 0.073 0.000 0.884 16 D CB -0.143 40.684 40.800 0.044 0.000 0.906 16 D HN 0.174 nan 8.370 nan 0.000 0.520 17 S N 0.253 116.047 115.700 0.156 0.000 2.525 17 S HA 0.194 4.664 4.470 -0.000 0.000 0.278 17 S C 0.281 174.920 174.600 0.064 0.000 1.234 17 S CA -0.565 57.737 58.200 0.169 0.000 1.058 17 S CB 1.359 64.761 63.200 0.336 0.000 0.983 17 S HN 0.126 nan 8.310 nan 0.000 0.495 18 S N 4.626 120.291 115.700 -0.057 0.000 2.559 18 S HA 0.140 4.610 4.470 -0.000 0.000 0.282 18 S C -1.651 172.661 174.600 -0.480 0.000 1.336 18 S CA -0.612 57.473 58.200 -0.191 0.000 1.037 18 S CB 0.215 63.327 63.200 -0.146 0.000 0.853 18 S HN 0.635 nan 8.310 nan 0.000 0.523 19 P HA 0.035 nan 4.420 nan 0.000 0.214 19 P C 0.176 177.159 177.300 -0.528 0.000 1.162 19 P CA 0.732 63.420 63.100 -0.687 0.000 0.874 19 P CB -0.067 31.356 31.700 -0.463 0.000 0.784 20 S N 0.883 116.392 115.700 -0.320 0.000 3.570 20 S HA 0.086 4.555 4.470 -0.000 0.000 0.259 20 S C 0.420 174.883 174.600 -0.227 0.000 1.150 20 S CA 0.149 58.219 58.200 -0.217 0.000 1.139 20 S CB -1.454 61.661 63.200 -0.141 0.000 1.624 20 S HN 0.070 nan 8.310 nan 0.000 0.525 21 S N 2.829 118.342 115.700 -0.311 0.000 2.573 21 S HA 0.243 4.713 4.470 -0.000 0.000 0.277 21 S C 0.926 175.452 174.600 -0.124 0.000 1.346 21 S CA -0.644 57.355 58.200 -0.334 0.000 1.034 21 S CB 0.589 63.417 63.200 -0.620 0.000 0.879 21 S HN 0.795 nan 8.310 nan 0.000 0.528 22 S N 0.504 116.191 115.700 -0.021 0.000 2.745 22 S HA 0.376 4.846 4.470 -0.000 0.000 0.292 22 S C 1.061 175.700 174.600 0.066 0.000 1.133 22 S CA -0.231 57.981 58.200 0.021 0.000 0.998 22 S CB 1.151 64.371 63.200 0.032 0.000 1.087 22 S HN 0.757 nan 8.310 nan 0.000 0.551 23 S N -0.630 115.102 115.700 0.053 0.000 2.653 23 S HA -0.035 4.435 4.470 -0.000 0.000 0.233 23 S C 1.266 175.914 174.600 0.080 0.000 0.970 23 S CA 0.870 59.110 58.200 0.066 0.000 0.947 23 S CB -1.351 61.876 63.200 0.046 0.000 0.771 23 S HN 1.001 nan 8.310 nan 0.000 0.538 24 T N -3.586 111.020 114.554 0.087 0.000 2.978 24 T HA 0.163 4.513 4.350 -0.000 0.000 0.248 24 T C 1.295 176.038 174.700 0.072 0.000 1.018 24 T CA -0.001 62.138 62.100 0.065 0.000 1.026 24 T CB -0.776 68.112 68.868 0.034 0.000 1.032 24 T HN 0.294 nan 8.240 nan 0.000 0.485 25 Y N 2.028 122.310 120.300 -0.030 0.000 1.938 25 Y HA -0.341 4.208 4.550 -0.001 0.000 0.253 25 Y C 2.722 178.572 175.900 -0.084 0.000 1.163 25 Y CA 2.068 60.127 58.100 -0.068 0.000 1.086 25 Y CB -1.012 37.419 38.460 -0.048 0.000 0.928 25 Y HN 0.337 nan 8.280 nan 0.000 0.493 26 c N 0.449 119.171 118.600 0.204 0.000 2.398 26 c HA -0.249 4.321 4.570 -0.000 0.000 0.276 26 c C 2.461 176.509 174.090 -0.069 0.000 1.222 26 c CA 1.595 57.957 56.329 0.055 0.000 1.746 26 c CB -1.631 40.967 42.510 0.147 0.000 2.039 26 c HN 0.667 nan 8.230 nan 0.000 0.470 27 N N 0.247 118.984 118.700 0.062 0.000 2.149 27 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 27 N C 1.791 177.291 175.510 -0.017 0.000 1.019 27 N CA 1.156 54.264 53.050 0.097 0.000 0.857 27 N CB -0.513 38.041 38.487 0.112 0.000 0.997 27 N HN 0.704 nan 8.380 nan 0.000 0.426 28 Q N -0.435 119.311 119.800 -0.089 0.000 2.008 28 Q HA -0.029 4.311 4.340 -0.000 0.000 0.196 28 Q C 1.565 177.419 176.000 -0.243 0.000 0.973 28 Q CA 0.978 56.690 55.803 -0.151 0.000 0.826 28 Q CB 0.046 28.678 28.738 -0.176 0.000 0.894 28 Q HN 0.181 nan 8.270 nan 0.000 0.439 29 M N 0.048 119.391 119.600 -0.427 0.000 2.117 29 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 29 M C 2.137 178.279 176.300 -0.263 0.000 1.065 29 M CA 1.212 56.179 55.300 -0.554 0.000 1.114 29 M CB -0.864 31.003 32.600 -1.222 0.000 1.361 29 M HN 0.335 nan 8.290 nan 0.000 0.408 30 M N -0.925 118.563 119.600 -0.188 0.000 2.279 30 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 30 M C 2.158 178.410 176.300 -0.080 0.000 1.062 30 M CA 1.375 56.588 55.300 -0.146 0.000 1.099 30 M CB -1.168 31.140 32.600 -0.487 0.000 1.394 30 M HN 0.300 nan 8.290 nan 0.000 0.426 31 R N 0.206 120.660 120.500 -0.076 0.000 2.055 31 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 31 R C 2.321 178.590 176.300 -0.052 0.000 1.135 31 R CA 1.030 57.108 56.100 -0.035 0.000 0.959 31 R CB 0.068 30.349 30.300 -0.032 0.000 0.854 31 R HN 0.272 nan 8.270 nan 0.000 0.431 32 R N -0.105 120.340 120.500 -0.093 0.000 2.120 32 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 32 R C 1.478 177.733 176.300 -0.075 0.000 1.123 32 R CA 0.882 56.926 56.100 -0.093 0.000 0.975 32 R CB -0.081 30.135 30.300 -0.140 0.000 0.866 32 R HN 0.053 nan 8.270 nan 0.000 0.446 33 R N 1.183 121.642 120.500 -0.069 0.000 2.391 33 R HA 0.091 4.431 4.340 -0.000 0.000 0.249 33 R C -0.180 176.099 176.300 -0.034 0.000 0.957 33 R CA -0.161 55.916 56.100 -0.039 0.000 1.093 33 R CB -0.600 29.712 30.300 0.019 0.000 1.156 33 R HN 0.236 nan 8.270 nan 0.000 0.526 34 N N 0.428 119.113 118.700 -0.025 0.000 2.740 34 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 34 N C 0.206 175.713 175.510 -0.005 0.000 1.062 34 N CA 0.863 53.908 53.050 -0.008 0.000 0.704 34 N CB -1.278 37.205 38.487 -0.008 0.000 0.968 34 N HN 0.355 nan 8.380 nan 0.000 0.547 35 M N -0.920 118.677 119.600 -0.005 0.000 2.356 35 M HA 0.047 4.527 4.480 -0.000 0.000 0.262 35 M C 0.889 177.233 176.300 0.073 0.000 1.097 35 M CA 0.534 55.834 55.300 -0.001 0.000 0.991 35 M CB 0.444 33.005 32.600 -0.064 0.000 1.450 35 M HN 0.237 nan 8.290 nan 0.000 0.495 36 T N -2.696 111.919 114.554 0.102 0.000 3.415 36 T HA 0.324 4.674 4.350 -0.000 0.000 0.282 36 T C -0.119 174.719 174.700 0.231 0.000 1.007 36 T CA -0.576 61.637 62.100 0.188 0.000 0.958 36 T CB 0.040 69.027 68.868 0.199 0.000 1.171 36 T HN 0.211 nan 8.240 nan 0.000 0.500 37 Q N 0.677 120.573 119.800 0.161 0.000 2.314 37 Q HA 0.544 4.884 4.340 -0.000 0.000 0.259 37 Q C 1.202 177.271 176.000 0.116 0.000 0.951 37 Q CA -0.244 55.658 55.803 0.166 0.000 0.909 37 Q CB 1.526 30.314 28.738 0.083 0.000 1.236 37 Q HN 0.517 nan 8.270 nan 0.000 0.444 38 G N 2.955 111.848 108.800 0.154 0.000 3.078 38 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.227 38 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.227 38 G C 0.256 174.669 174.900 -0.812 0.000 1.306 38 G CA 0.009 44.987 45.100 -0.202 0.000 0.841 38 G HN 0.482 nan 8.290 nan 0.000 0.530 39 R N -0.426 119.847 120.500 -0.379 0.000 2.698 39 R HA 0.501 4.841 4.340 -0.000 0.000 0.275 39 R C -0.666 175.646 176.300 0.020 0.000 1.001 39 R CA -0.197 55.708 56.100 -0.324 0.000 0.896 39 R CB 1.262 31.441 30.300 -0.202 0.000 1.218 39 R HN 0.360 nan 8.270 nan 0.000 0.462 40 c N 2.358 121.033 118.600 0.125 0.000 2.624 40 c HA 0.148 4.718 4.570 -0.000 0.000 0.397 40 c C 1.109 175.289 174.090 0.150 0.000 1.331 40 c CA -0.450 55.994 56.329 0.193 0.000 1.716 40 c CB -0.721 41.874 42.510 0.143 0.000 2.452 40 c HN 0.531 nan 8.230 nan 0.000 0.586 41 K N 6.613 127.125 120.400 0.186 0.000 2.395 41 K HA 0.045 4.365 4.320 -0.000 0.000 0.283 41 K C -0.840 175.893 176.600 0.220 0.000 1.068 41 K CA -0.834 55.534 56.287 0.136 0.000 1.039 41 K CB 0.762 33.301 32.500 0.065 0.000 0.924 41 K HN 0.468 nan 8.250 nan 0.000 0.468 42 P HA -0.209 nan 4.420 nan 0.000 0.215 42 P C 0.199 177.602 177.300 0.172 0.000 1.157 42 P CA 1.070 64.240 63.100 0.116 0.000 0.874 42 P CB 0.206 31.941 31.700 0.059 0.000 0.790 43 V N -1.063 118.929 119.914 0.129 0.000 2.888 43 V HA 0.665 4.784 4.120 -0.000 0.000 0.309 43 V C -1.710 174.385 176.094 0.002 0.000 1.114 43 V CA -0.720 61.639 62.300 0.098 0.000 0.940 43 V CB 2.058 33.920 31.823 0.065 0.000 1.021 43 V HN 0.080 nan 8.190 nan 0.000 0.426 44 N N 2.166 120.814 118.700 -0.086 0.000 2.405 44 N HA 0.687 5.427 4.740 -0.000 0.000 0.274 44 N C -1.460 173.817 175.510 -0.390 0.000 1.170 44 N CA -0.254 52.631 53.050 -0.275 0.000 0.848 44 N CB 2.707 40.939 38.487 -0.426 0.000 1.629 44 N HN 0.682 nan 8.380 nan 0.000 0.481 45 T N 2.123 116.323 114.554 -0.590 0.000 2.824 45 T HA 0.530 4.880 4.350 -0.000 0.000 0.282 45 T C -1.123 173.092 174.700 -0.809 0.000 0.993 45 T CA -0.221 61.487 62.100 -0.652 0.000 0.967 45 T CB 0.270 68.628 68.868 -0.850 0.000 0.960 45 T HN 0.246 nan 8.240 nan 0.000 0.441 46 F N 1.540 121.322 119.950 -0.280 0.000 2.450 46 F HA 0.610 5.137 4.527 -0.000 0.000 0.332 46 F C 0.096 175.705 175.800 -0.319 0.000 1.093 46 F CA -1.002 56.834 58.000 -0.273 0.000 1.003 46 F CB 1.430 40.349 39.000 -0.136 0.000 1.151 46 F HN 0.171 nan 8.300 nan 0.000 0.474 47 V N 2.957 122.821 119.914 -0.084 0.000 2.398 47 V HA 0.232 4.352 4.120 -0.000 0.000 0.286 47 V C -0.203 175.813 176.094 -0.129 0.000 1.026 47 V CA -0.856 61.419 62.300 -0.043 0.000 0.868 47 V CB 1.057 32.958 31.823 0.130 0.000 0.982 47 V HN 0.630 nan 8.190 nan 0.000 0.443 48 H N 4.567 123.730 119.070 0.155 0.000 2.588 48 H HA 0.506 5.062 4.556 -0.000 0.000 0.223 48 H C -0.378 175.034 175.328 0.141 0.000 1.804 48 H CA -0.170 55.955 56.048 0.129 0.000 1.269 48 H CB 0.292 30.112 29.762 0.096 0.000 1.670 48 H HN 0.634 nan 8.280 nan 0.000 0.539 49 E N 0.949 121.259 120.200 0.182 0.000 2.412 49 E HA 0.312 4.662 4.350 -0.000 0.000 0.279 49 E C -2.869 173.806 176.600 0.125 0.000 0.984 49 E CA -2.276 54.218 56.400 0.155 0.000 0.788 49 E CB 2.001 31.786 29.700 0.141 0.000 1.277 49 E HN 0.128 nan 8.360 nan 0.000 0.455 50 P HA 0.044 nan 4.420 nan 0.000 0.268 50 P C 1.018 178.378 177.300 0.099 0.000 1.205 50 P CA -0.286 62.868 63.100 0.090 0.000 0.771 50 P CB 0.561 32.305 31.700 0.073 0.000 0.858 51 L N 5.811 127.095 121.223 0.101 0.000 2.051 51 L HA -0.189 4.151 4.340 -0.000 0.000 0.214 51 L C 2.084 179.008 176.870 0.091 0.000 1.076 51 L CA 1.930 56.840 54.840 0.115 0.000 0.758 51 L CB -1.180 40.943 42.059 0.107 0.000 0.890 51 L HN 0.236 nan 8.230 nan 0.000 0.433 52 V N -0.529 119.429 119.914 0.074 0.000 2.469 52 V HA -0.307 3.812 4.120 -0.000 0.000 0.251 52 V C 2.084 178.218 176.094 0.066 0.000 1.064 52 V CA 2.448 64.788 62.300 0.066 0.000 1.066 52 V CB -0.528 31.328 31.823 0.056 0.000 0.667 52 V HN 0.580 nan 8.190 nan 0.000 0.461 53 D N -0.242 120.199 120.400 0.068 0.000 2.117 53 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 53 D C 2.105 178.438 176.300 0.055 0.000 0.982 53 D CA 1.682 55.718 54.000 0.061 0.000 0.828 53 D CB -0.224 40.615 40.800 0.066 0.000 0.967 53 D HN 0.447 nan 8.370 nan 0.000 0.464 54 V N 0.429 120.389 119.914 0.077 0.000 2.667 54 V HA -0.165 3.955 4.120 -0.000 0.000 0.252 54 V C 2.203 178.284 176.094 -0.020 0.000 1.065 54 V CA 1.248 63.592 62.300 0.073 0.000 1.083 54 V CB -0.465 31.479 31.823 0.202 0.000 0.692 54 V HN 0.188 nan 8.190 nan 0.000 0.468 55 Q N 0.072 119.867 119.800 -0.009 0.000 2.167 55 Q HA -0.140 4.199 4.340 -0.000 0.000 0.202 55 Q C 2.062 178.031 176.000 -0.051 0.000 0.970 55 Q CA 1.201 56.967 55.803 -0.062 0.000 0.855 55 Q CB -0.170 28.579 28.738 0.018 0.000 0.911 55 Q HN 0.608 nan 8.270 nan 0.000 0.438 56 N N 0.018 118.746 118.700 0.046 0.000 2.381 56 N HA -0.092 4.647 4.740 -0.000 0.000 0.182 56 N C 1.672 177.185 175.510 0.004 0.000 1.025 56 N CA 0.655 53.789 53.050 0.140 0.000 0.888 56 N CB -0.027 38.536 38.487 0.126 0.000 0.965 56 N HN 0.054 nan 8.380 nan 0.000 0.438 57 V N 0.532 120.393 119.914 -0.087 0.000 2.568 57 V HA -0.243 3.876 4.120 -0.000 0.000 0.253 57 V C 2.229 178.121 176.094 -0.336 0.000 1.072 57 V CA 1.002 63.231 62.300 -0.118 0.000 1.084 57 V CB -0.791 30.979 31.823 -0.087 0.000 0.676 57 V HN 0.367 nan 8.190 nan 0.000 0.469 58 c N -0.374 117.845 118.600 -0.634 0.000 2.422 58 c HA -0.076 4.493 4.570 -0.000 0.000 0.286 58 c C 1.913 175.129 174.090 -1.457 0.000 1.412 58 c CA 0.735 56.300 56.329 -1.274 0.000 1.786 58 c CB -1.493 40.190 42.510 -1.378 0.000 1.835 58 c HN 0.619 nan 8.230 nan 0.000 0.533 59 F N -0.619 119.147 119.950 -0.306 0.000 2.706 59 F HA 0.232 4.759 4.527 -0.001 0.000 0.313 59 F C 1.454 177.226 175.800 -0.046 0.000 1.096 59 F CA -0.280 57.635 58.000 -0.141 0.000 1.219 59 F CB -0.467 38.496 39.000 -0.061 0.000 1.051 59 F HN 0.219 nan 8.300 nan 0.000 0.568 60 Q N 0.309 120.137 119.800 0.047 0.000 2.500 60 Q HA 0.127 4.467 4.340 -0.000 0.000 0.173 60 Q C 0.244 176.350 176.000 0.177 0.000 1.079 60 Q CA -0.728 55.141 55.803 0.110 0.000 0.960 60 Q CB 0.181 28.965 28.738 0.076 0.000 2.832 60 Q HN 0.149 nan 8.270 nan 0.000 0.476 61 E N 1.599 121.891 120.200 0.154 0.000 2.417 61 E HA -0.054 4.296 4.350 -0.000 0.000 0.261 61 E C -0.859 175.855 176.600 0.190 0.000 1.000 61 E CA 0.146 56.635 56.400 0.148 0.000 0.919 61 E CB 0.530 30.281 29.700 0.086 0.000 0.955 61 E HN 0.147 nan 8.360 nan 0.000 0.455 62 K N 3.307 123.794 120.400 0.144 0.000 2.270 62 K HA 0.243 4.562 4.320 -0.000 0.000 0.276 62 K C -0.572 175.942 176.600 -0.143 0.000 1.023 62 K CA -0.472 55.771 56.287 -0.073 0.000 0.955 62 K CB 0.724 33.201 32.500 -0.038 0.000 0.975 62 K HN 0.397 nan 8.250 nan 0.000 0.471 63 V N -0.882 118.868 119.914 -0.273 0.000 3.226 63 V HA 0.448 4.568 4.120 -0.000 0.000 0.304 63 V C -0.728 175.243 176.094 -0.204 0.000 1.336 63 V CA -1.143 61.052 62.300 -0.175 0.000 1.066 63 V CB 1.673 33.425 31.823 -0.119 0.000 1.087 63 V HN 0.728 nan 8.190 nan 0.000 0.451 64 T N 0.764 115.238 114.554 -0.135 0.000 2.882 64 T HA 0.491 4.841 4.350 -0.000 0.000 0.287 64 T C 0.049 174.686 174.700 -0.105 0.000 0.992 64 T CA -0.135 61.893 62.100 -0.119 0.000 1.076 64 T CB 0.916 69.735 68.868 -0.082 0.000 0.961 64 T HN 0.975 nan 8.240 nan 0.000 0.490 65 c N 2.638 121.177 118.600 -0.102 0.000 2.595 65 c HA 0.253 4.823 4.570 -0.000 0.000 0.384 65 c C 2.398 176.457 174.090 -0.053 0.000 1.289 65 c CA -0.717 55.566 56.329 -0.076 0.000 2.372 65 c CB 0.272 42.728 42.510 -0.089 0.000 2.593 65 c HN 1.059 nan 8.230 nan 0.000 0.639 66 K N 2.128 122.511 120.400 -0.027 0.000 2.044 66 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 66 K C 2.041 178.626 176.600 -0.025 0.000 1.049 66 K CA 2.344 58.623 56.287 -0.014 0.000 0.927 66 K CB -0.334 32.177 32.500 0.018 0.000 0.713 66 K HN 0.874 nan 8.250 nan 0.000 0.443 67 N N -0.522 118.154 118.700 -0.041 0.000 2.289 67 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 67 N C 1.189 176.674 175.510 -0.043 0.000 1.016 67 N CA 1.849 54.872 53.050 -0.046 0.000 0.872 67 N CB 0.080 38.525 38.487 -0.070 0.000 0.973 67 N HN 0.436 nan 8.380 nan 0.000 0.433 68 G N -0.659 108.112 108.800 -0.049 0.000 2.205 68 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.180 68 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.180 68 G C -0.379 174.490 174.900 -0.051 0.000 1.004 68 G CA -0.348 44.724 45.100 -0.045 0.000 0.670 68 G HN 0.336 nan 8.290 nan 0.000 0.496 69 Q N 0.639 120.403 119.800 -0.061 0.000 2.332 69 Q HA 0.486 4.826 4.340 -0.000 0.000 0.263 69 Q C 0.883 176.840 176.000 -0.072 0.000 0.979 69 Q CA 0.480 56.247 55.803 -0.060 0.000 0.885 69 Q CB 1.151 29.850 28.738 -0.065 0.000 1.218 69 Q HN 0.518 nan 8.270 nan 0.000 0.405 70 G N 3.388 112.151 108.800 -0.062 0.000 3.064 70 G HA2 0.247 4.207 3.960 -0.000 0.000 0.286 70 G HA3 0.247 4.207 3.960 -0.000 0.000 0.286 70 G C 0.141 174.987 174.900 -0.090 0.000 0.834 70 G CA -0.383 44.672 45.100 -0.076 0.000 1.856 70 G HN 0.721 nan 8.290 nan 0.000 0.559 71 N N 0.616 119.225 118.700 -0.151 0.000 3.403 71 N HA -0.055 4.685 4.740 -0.000 0.000 0.154 71 N C -0.834 174.457 175.510 -0.365 0.000 1.072 71 N CA -0.424 52.505 53.050 -0.201 0.000 2.513 71 N CB -0.842 37.635 38.487 -0.017 0.000 1.437 71 N HN 0.180 nan 8.380 nan 0.000 0.744 72 c N 0.383 118.679 118.600 -0.507 0.000 2.451 72 c HA 0.802 5.372 4.570 -0.000 0.000 0.391 72 c C -0.934 172.623 174.090 -0.888 0.000 1.286 72 c CA 0.064 56.112 56.329 -0.468 0.000 1.935 72 c CB 0.619 42.996 42.510 -0.221 0.000 2.188 72 c HN 0.458 nan 8.230 nan 0.000 0.523 73 Y N 0.231 120.466 120.300 -0.109 0.000 2.504 73 Y HA 0.476 5.026 4.550 -0.000 0.000 0.344 73 Y C -0.202 175.638 175.900 -0.101 0.000 1.023 73 Y CA -0.673 57.367 58.100 -0.100 0.000 1.020 73 Y CB 1.245 39.622 38.460 -0.138 0.000 1.282 73 Y HN 0.471 nan 8.280 nan 0.000 0.454 74 K N 1.955 122.401 120.400 0.077 0.000 2.244 74 K HA 0.601 4.921 4.320 -0.000 0.000 0.260 74 K C -0.309 176.343 176.600 0.086 0.000 0.951 74 K CA -0.587 55.727 56.287 0.046 0.000 0.826 74 K CB 1.199 33.713 32.500 0.024 0.000 1.108 74 K HN 0.809 nan 8.250 nan 0.000 0.433 75 S N 2.852 118.598 115.700 0.077 0.000 2.593 75 S HA 0.080 4.549 4.470 -0.000 0.000 0.269 75 S C 0.726 175.402 174.600 0.128 0.000 1.334 75 S CA -0.501 57.736 58.200 0.061 0.000 1.015 75 S CB 0.884 64.082 63.200 -0.004 0.000 0.912 75 S HN 0.694 nan 8.310 nan 0.000 0.541 76 N N 0.835 119.572 118.700 0.062 0.000 2.216 76 N HA 0.009 4.749 4.740 -0.000 0.000 0.183 76 N C 0.601 176.109 175.510 -0.004 0.000 1.017 76 N CA 0.889 53.987 53.050 0.080 0.000 0.861 76 N CB -0.319 38.196 38.487 0.046 0.000 0.986 76 N HN 0.649 nan 8.380 nan 0.000 0.428 77 S N -0.434 115.136 115.700 -0.217 0.000 2.607 77 S HA 0.399 4.869 4.470 -0.000 0.000 0.303 77 S C -0.452 173.637 174.600 -0.852 0.000 1.086 77 S CA -0.840 57.095 58.200 -0.442 0.000 0.995 77 S CB 0.990 64.069 63.200 -0.202 0.000 1.084 77 S HN 0.233 nan 8.310 nan 0.000 0.507 78 S N 4.234 119.422 115.700 -0.853 0.000 2.430 78 S HA 0.399 4.869 4.470 -0.000 0.000 0.282 78 S C 0.138 174.534 174.600 -0.341 0.000 1.186 78 S CA -0.612 57.267 58.200 -0.535 0.000 1.060 78 S CB -0.407 62.700 63.200 -0.156 0.000 0.966 78 S HN 0.680 nan 8.310 nan 0.000 0.501 79 M N 3.344 122.807 119.600 -0.229 0.000 2.247 79 M HA 0.255 4.734 4.480 -0.000 0.000 0.326 79 M C 0.301 176.505 176.300 -0.160 0.000 1.134 79 M CA -0.443 54.748 55.300 -0.181 0.000 1.136 79 M CB 0.399 32.989 32.600 -0.017 0.000 1.454 79 M HN 0.594 nan 8.290 nan 0.000 0.467 80 H N 3.418 122.546 119.070 0.096 0.000 2.934 80 H HA 0.367 4.923 4.556 -0.000 0.000 0.273 80 H C -0.383 175.096 175.328 0.252 0.000 1.121 80 H CA 0.070 56.199 56.048 0.135 0.000 1.451 80 H CB -0.379 29.448 29.762 0.108 0.000 1.469 80 H HN 0.575 nan 8.280 nan 0.000 0.476 81 I N -0.342 120.404 120.570 0.293 0.000 3.170 81 I HA 0.624 4.794 4.170 -0.000 0.000 0.312 81 I C -0.531 175.726 176.117 0.234 0.000 1.085 81 I CA -0.897 60.546 61.300 0.238 0.000 0.999 81 I CB 2.628 40.715 38.000 0.145 0.000 1.233 81 I HN 0.109 nan 8.210 nan 0.000 0.467 82 T N 1.395 116.045 114.554 0.159 0.000 2.937 82 T HA 0.349 4.699 4.350 -0.000 0.000 0.297 82 T C -1.194 173.569 174.700 0.105 0.000 0.991 82 T CA -0.418 61.762 62.100 0.133 0.000 0.990 82 T CB 1.140 70.068 68.868 0.100 0.000 0.991 82 T HN 0.515 nan 8.240 nan 0.000 0.440 83 D N 1.599 122.045 120.400 0.077 0.000 2.210 83 D HA 0.414 5.053 4.640 -0.000 0.000 0.249 83 D C -0.439 175.920 176.300 0.097 0.000 1.062 83 D CA -0.284 53.748 54.000 0.052 0.000 0.891 83 D CB 1.248 42.078 40.800 0.050 0.000 1.186 83 D HN 0.476 nan 8.370 nan 0.000 0.432 84 c N 2.443 121.094 118.600 0.085 0.000 2.319 84 c HA 0.496 5.065 4.570 -0.000 0.000 0.323 84 c C 0.450 174.672 174.090 0.220 0.000 1.277 84 c CA -0.786 55.631 56.329 0.146 0.000 1.517 84 c CB 0.352 42.875 42.510 0.021 0.000 2.206 84 c HN 0.445 nan 8.230 nan 0.000 0.486 85 R N 2.493 123.154 120.500 0.267 0.000 2.437 85 R HA 0.585 4.925 4.340 -0.000 0.000 0.310 85 R C -0.854 175.549 176.300 0.171 0.000 0.955 85 R CA -0.728 55.496 56.100 0.206 0.000 0.851 85 R CB 0.903 31.270 30.300 0.111 0.000 1.161 85 R HN 0.697 nan 8.270 nan 0.000 0.446 86 L N 4.000 125.250 121.223 0.045 0.000 2.455 86 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 86 L C 0.093 176.880 176.870 -0.138 0.000 1.174 86 L CA 0.738 55.422 54.840 -0.260 0.000 0.869 86 L CB 1.082 43.004 42.059 -0.230 0.000 1.130 86 L HN 0.771 nan 8.230 nan 0.000 0.474 87 T N 0.909 115.365 114.554 -0.164 0.000 2.913 87 T HA 0.153 4.503 4.350 -0.000 0.000 0.297 87 T C 0.874 175.532 174.700 -0.070 0.000 1.029 87 T CA -0.666 61.387 62.100 -0.079 0.000 1.104 87 T CB 0.322 69.152 68.868 -0.062 0.000 0.964 87 T HN 0.582 nan 8.240 nan 0.000 0.532 88 N N 1.520 120.197 118.700 -0.038 0.000 2.551 88 N HA 0.082 4.822 4.740 -0.000 0.000 0.199 88 N C 1.385 176.879 175.510 -0.027 0.000 1.277 88 N CA 0.342 53.375 53.050 -0.029 0.000 0.870 88 N CB -0.001 38.477 38.487 -0.015 0.000 1.028 88 N HN 0.941 nan 8.380 nan 0.000 0.452 89 G N -1.248 107.531 108.800 -0.035 0.000 3.274 89 G HA2 0.042 4.002 3.960 -0.000 0.000 0.250 89 G HA3 0.042 4.002 3.960 -0.000 0.000 0.250 89 G C 0.184 175.063 174.900 -0.036 0.000 1.024 89 G CA -0.154 44.930 45.100 -0.028 0.000 0.840 89 G HN 0.057 nan 8.290 nan 0.000 0.522 90 S N 0.381 116.047 115.700 -0.056 0.000 2.549 90 S HA 0.490 4.959 4.470 -0.000 0.000 0.279 90 S C 0.058 174.642 174.600 -0.028 0.000 1.321 90 S CA -0.098 58.062 58.200 -0.065 0.000 1.054 90 S CB 1.526 64.647 63.200 -0.131 0.000 0.899 90 S HN 0.402 nan 8.310 nan 0.000 0.497 91 R N 1.993 122.486 120.500 -0.012 0.000 2.500 91 R HA 0.219 4.558 4.340 -0.000 0.000 0.299 91 R C -1.391 174.936 176.300 0.046 0.000 1.038 91 R CA -0.647 55.468 56.100 0.025 0.000 0.903 91 R CB 0.638 30.946 30.300 0.013 0.000 1.177 91 R HN 0.705 nan 8.270 nan 0.000 0.455 92 Y N 6.273 126.560 120.300 -0.023 0.000 2.904 92 Y HA 0.009 4.559 4.550 -0.000 0.000 0.336 92 Y C -1.404 174.492 175.900 -0.006 0.000 1.263 92 Y CA -0.458 57.636 58.100 -0.011 0.000 1.547 92 Y CB 0.868 39.325 38.460 -0.005 0.000 1.272 92 Y HN 0.548 nan 8.280 nan 0.000 0.596 93 P HA 0.041 nan 4.420 nan 0.000 0.257 93 P C -0.731 176.361 177.300 -0.346 0.000 1.325 93 P CA 0.339 62.837 63.100 -1.005 0.000 0.850 93 P CB 0.242 31.334 31.700 -1.012 0.000 1.324 94 N N 0.653 119.243 118.700 -0.184 0.000 3.091 94 N HA 0.062 4.801 4.740 -0.000 0.000 0.301 94 N C 0.009 175.486 175.510 -0.055 0.000 1.325 94 N CA -0.057 52.938 53.050 -0.092 0.000 1.143 94 N CB -0.482 37.964 38.487 -0.068 0.000 1.450 94 N HN 0.175 nan 8.380 nan 0.000 0.542 95 c N 1.174 119.755 118.600 -0.031 0.000 2.611 95 c HA 0.377 4.947 4.570 -0.000 0.000 0.416 95 c C 1.152 175.198 174.090 -0.072 0.000 1.366 95 c CA -0.741 55.560 56.329 -0.047 0.000 1.761 95 c CB -0.956 41.614 42.510 0.100 0.000 2.619 95 c HN 0.518 nan 8.230 nan 0.000 0.606 96 A N 3.100 125.775 122.820 -0.241 0.000 2.381 96 A HA 0.779 5.099 4.320 -0.000 0.000 0.299 96 A C -1.315 176.087 177.584 -0.303 0.000 1.049 96 A CA -0.406 51.551 52.037 -0.135 0.000 0.715 96 A CB 0.676 19.632 19.000 -0.073 0.000 1.222 96 A HN 0.774 nan 8.150 nan 0.000 0.428 97 Y N 0.356 120.678 120.300 0.036 0.000 2.524 97 Y HA 0.676 5.226 4.550 -0.001 0.000 0.344 97 Y C 0.525 176.455 175.900 0.050 0.000 1.012 97 Y CA -0.715 57.413 58.100 0.047 0.000 1.068 97 Y CB 1.754 40.253 38.460 0.065 0.000 1.249 97 Y HN 0.743 nan 8.280 nan 0.000 0.468 98 R N 0.803 121.430 120.500 0.213 0.000 2.294 98 R HA 0.464 4.803 4.340 -0.000 0.000 0.319 98 R C -1.167 175.232 176.300 0.165 0.000 0.984 98 R CA -0.335 55.850 56.100 0.142 0.000 0.861 98 R CB 0.820 31.175 30.300 0.093 0.000 1.104 98 R HN 0.746 nan 8.270 nan 0.000 0.451 99 T N 2.645 117.282 114.554 0.139 0.000 2.743 99 T HA 0.235 4.585 4.350 -0.000 0.000 0.293 99 T C -0.638 174.110 174.700 0.081 0.000 0.945 99 T CA -0.160 62.020 62.100 0.133 0.000 1.030 99 T CB 1.141 70.091 68.868 0.137 0.000 0.912 99 T HN 0.445 nan 8.240 nan 0.000 0.483 100 S N 6.212 121.957 115.700 0.075 0.000 2.653 100 S HA 0.396 4.865 4.470 -0.000 0.000 0.272 100 S C -2.521 172.103 174.600 0.039 0.000 1.221 100 S CA -1.147 57.083 58.200 0.050 0.000 1.149 100 S CB 1.156 64.390 63.200 0.057 0.000 1.029 100 S HN 0.517 nan 8.310 nan 0.000 0.481 101 P HA 0.451 nan 4.420 nan 0.000 0.284 101 P C -0.842 176.479 177.300 0.036 0.000 1.253 101 P CA -0.543 62.559 63.100 0.004 0.000 0.800 101 P CB 0.980 32.633 31.700 -0.079 0.000 0.961 102 K N 0.582 121.027 120.400 0.075 0.000 2.680 102 K HA 0.482 4.802 4.320 -0.000 0.000 0.295 102 K C -1.335 175.331 176.600 0.111 0.000 1.052 102 K CA -1.007 55.329 56.287 0.082 0.000 0.863 102 K CB 1.131 33.673 32.500 0.070 0.000 1.549 102 K HN 0.242 nan 8.250 nan 0.000 0.391 103 E N 1.184 121.433 120.200 0.081 0.000 2.155 103 E HA 0.413 4.763 4.350 -0.000 0.000 0.264 103 E C -0.971 175.648 176.600 0.033 0.000 0.886 103 E CA -1.027 55.385 56.400 0.020 0.000 0.752 103 E CB 1.562 31.250 29.700 -0.019 0.000 1.133 103 E HN 0.278 nan 8.360 nan 0.000 0.414 104 R N 1.397 121.922 120.500 0.041 0.000 2.739 104 R HA 0.384 4.723 4.340 -0.000 0.000 0.271 104 R C -0.445 175.920 176.300 0.109 0.000 1.010 104 R CA -0.812 55.355 56.100 0.112 0.000 0.897 104 R CB 1.233 31.605 30.300 0.120 0.000 1.236 104 R HN 0.592 nan 8.270 nan 0.000 0.466 105 H N 1.451 120.522 119.070 0.002 0.000 2.607 105 H HA 0.388 4.943 4.556 -0.000 0.000 0.367 105 H C 0.435 175.755 175.328 -0.013 0.000 1.181 105 H CA -0.187 55.856 56.048 -0.008 0.000 1.402 105 H CB 1.431 31.184 29.762 -0.015 0.000 1.474 105 H HN 0.430 nan 8.280 nan 0.000 0.596 106 I N -0.651 119.952 120.570 0.056 0.000 2.750 106 I HA 0.513 4.682 4.170 -0.000 0.000 0.308 106 I C -0.748 175.269 176.117 -0.166 0.000 1.016 106 I CA -0.996 60.239 61.300 -0.107 0.000 1.098 106 I CB 1.881 39.770 38.000 -0.186 0.000 1.279 106 I HN 0.358 nan 8.210 nan 0.000 0.454 107 I N 5.484 125.858 120.570 -0.327 0.000 2.448 107 I HA 0.404 4.573 4.170 -0.000 0.000 0.281 107 I C -0.354 175.551 176.117 -0.355 0.000 1.027 107 I CA -0.786 60.373 61.300 -0.235 0.000 1.111 107 I CB 1.792 39.701 38.000 -0.151 0.000 1.236 107 I HN 0.559 nan 8.210 nan 0.000 0.452 108 V N 2.774 122.540 119.914 -0.246 0.000 3.019 108 V HA 0.966 5.086 4.120 -0.000 0.000 0.317 108 V C -0.034 176.020 176.094 -0.067 0.000 1.094 108 V CA -0.674 61.499 62.300 -0.211 0.000 1.000 108 V CB 1.817 33.491 31.823 -0.249 0.000 1.060 108 V HN 0.671 nan 8.190 nan 0.000 0.443 109 A N 0.965 123.768 122.820 -0.028 0.000 2.324 109 A HA 0.820 5.139 4.320 -0.000 0.000 0.330 109 A C -0.364 177.149 177.584 -0.119 0.000 1.165 109 A CA -0.401 51.630 52.037 -0.011 0.000 0.813 109 A CB 0.902 19.915 19.000 0.022 0.000 1.197 109 A HN 1.167 nan 8.150 nan 0.000 0.484 110 c N 1.249 119.753 118.600 -0.160 0.000 2.563 110 c HA 0.858 5.428 4.570 -0.000 0.000 0.314 110 c C -0.026 173.799 174.090 -0.442 0.000 1.199 110 c CA -0.481 55.533 56.329 -0.526 0.000 1.564 110 c CB 1.003 42.841 42.510 -1.120 0.000 2.173 110 c HN 1.002 nan 8.230 nan 0.000 0.485 111 E N 0.229 120.239 120.200 -0.316 0.000 2.454 111 E HA 0.647 4.996 4.350 -0.000 0.000 0.279 111 E C -0.080 176.606 176.600 0.144 0.000 1.029 111 E CA -0.361 56.082 56.400 0.072 0.000 0.831 111 E CB 1.904 31.638 29.700 0.056 0.000 1.405 111 E HN 1.276 nan 8.360 nan 0.000 0.463 112 G N 0.716 109.637 108.800 0.202 0.000 2.681 112 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.220 112 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.220 112 G C -0.646 174.362 174.900 0.181 0.000 1.353 112 G CA -0.136 45.052 45.100 0.146 0.000 0.872 112 G HN 0.637 nan 8.290 nan 0.000 0.557 113 S N 0.879 116.648 115.700 0.116 0.000 2.706 113 S HA 0.649 5.119 4.470 -0.000 0.000 0.270 113 S C -1.803 172.845 174.600 0.080 0.000 1.163 113 S CA 0.023 58.285 58.200 0.104 0.000 1.042 113 S CB 1.062 64.300 63.200 0.063 0.000 1.079 113 S HN 1.037 nan 8.310 nan 0.000 0.474 114 P HA 0.135 nan 4.420 nan 0.000 0.269 114 P C -0.878 176.533 177.300 0.186 0.000 1.209 114 P CA -0.350 62.831 63.100 0.135 0.000 0.776 114 P CB 0.293 32.060 31.700 0.112 0.000 0.876 115 Y N 1.870 122.210 120.300 0.068 0.000 2.569 115 Y HA 0.245 4.795 4.550 -0.001 0.000 0.332 115 Y C 0.647 176.474 175.900 -0.121 0.000 1.120 115 Y CA -0.314 57.768 58.100 -0.030 0.000 1.416 115 Y CB 0.389 38.829 38.460 -0.033 0.000 1.210 115 Y HN 0.281 nan 8.280 nan 0.000 0.528 116 V N 3.728 123.452 119.914 -0.317 0.000 3.188 116 V HA 0.575 4.694 4.120 -0.000 0.000 0.305 116 V C -3.074 172.736 176.094 -0.474 0.000 1.232 116 V CA -3.160 58.928 62.300 -0.354 0.000 1.043 116 V CB 1.879 33.603 31.823 -0.166 0.000 1.068 116 V HN 0.503 nan 8.190 nan 0.000 0.439 117 P HA 0.259 nan 4.420 nan 0.000 0.264 117 P C 0.353 177.346 177.300 -0.512 0.000 1.193 117 P CA 0.422 63.094 63.100 -0.713 0.000 0.763 117 P CB 0.811 31.705 31.700 -1.343 0.000 0.810 118 V N 0.054 119.810 119.914 -0.263 0.000 3.199 118 V HA 0.477 4.597 4.120 -0.000 0.000 0.331 118 V C -0.338 175.868 176.094 0.187 0.000 1.446 118 V CA -0.158 62.129 62.300 -0.022 0.000 1.120 118 V CB -0.869 30.943 31.823 -0.019 0.000 1.051 118 V HN 0.654 nan 8.190 nan 0.000 0.495 119 H N -0.275 118.847 119.070 0.086 0.000 3.057 119 H HA 0.405 4.961 4.556 -0.000 0.000 0.295 119 H C -2.286 173.138 175.328 0.160 0.000 1.131 119 H CA -0.531 55.620 56.048 0.172 0.000 1.560 119 H CB 1.125 30.926 29.762 0.065 0.000 2.108 119 H HN 0.185 nan 8.280 nan 0.000 0.487 120 F N 4.989 124.595 119.950 -0.573 0.000 2.371 120 F HA 0.222 4.749 4.527 -0.001 0.000 0.363 120 F C 0.662 176.078 175.800 -0.640 0.000 1.122 120 F CA -0.151 57.523 58.000 -0.544 0.000 1.129 120 F CB 0.802 39.114 39.000 -1.147 0.000 1.173 120 F HN 0.759 nan 8.300 nan 0.000 0.489 121 D N 3.928 124.116 120.400 -0.353 0.000 2.197 121 D HA 0.284 4.923 4.640 -0.000 0.000 0.212 121 D C -0.097 176.198 176.300 -0.007 0.000 0.963 121 D CA 1.220 55.205 54.000 -0.025 0.000 0.864 121 D CB 0.458 41.294 40.800 0.059 0.000 1.009 121 D HN 0.588 nan 8.370 nan 0.000 0.479 122 A N -1.163 121.569 122.820 -0.146 0.000 2.490 122 A HA 0.556 4.876 4.320 -0.000 0.000 0.292 122 A C -1.333 176.237 177.584 -0.024 0.000 1.047 122 A CA -0.193 51.852 52.037 0.013 0.000 0.632 122 A CB 0.544 19.550 19.000 0.010 0.000 1.323 122 A HN 0.186 nan 8.150 nan 0.000 0.448 123 S N -0.508 115.252 115.700 0.100 0.000 2.536 123 S HA 0.836 5.306 4.470 -0.000 0.000 0.298 123 S C -0.816 173.826 174.600 0.068 0.000 1.083 123 S CA -0.678 57.585 58.200 0.106 0.000 0.995 123 S CB 1.547 64.863 63.200 0.193 0.000 1.058 123 S HN 1.484 nan 8.310 nan 0.000 0.488 124 V N 1.609 121.562 119.914 0.066 0.000 2.680 124 V HA 0.521 4.640 4.120 -0.000 0.000 0.309 124 V C -0.237 175.881 176.094 0.040 0.000 1.052 124 V CA -0.686 61.630 62.300 0.027 0.000 0.908 124 V CB 1.722 33.525 31.823 -0.033 0.000 1.001 124 V HN 1.054 nan 8.190 nan 0.000 0.431 125 E N 2.910 123.120 120.200 0.016 0.000 2.167 125 E HA 0.246 4.596 4.350 -0.000 0.000 0.247 125 E C -0.456 176.131 176.600 -0.022 0.000 0.961 125 E CA -0.330 56.084 56.400 0.023 0.000 0.797 125 E CB 0.608 30.324 29.700 0.027 0.000 1.182 125 E HN 0.865 nan 8.360 nan 0.000 0.437 126 D N 1.715 122.073 120.400 -0.071 0.000 2.469 126 D HA -0.014 4.625 4.640 -0.000 0.000 0.213 126 D C 0.362 176.630 176.300 -0.054 0.000 1.135 126 D CA -0.130 53.807 54.000 -0.104 0.000 0.834 126 D CB 0.224 40.895 40.800 -0.216 0.000 1.009 126 D HN 0.206 nan 8.370 nan 0.000 0.507 127 S N 0.000 115.703 115.700 0.005 0.000 2.498 127 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 127 S CA 0.000 58.224 58.200 0.040 0.000 1.107 127 S CB 0.000 63.260 63.200 0.100 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517