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 2pfs_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYHHILLAV DFSSEDSQVV QKVRNLASQI GARLSLIHVL DXXXXXXXXX DATA SEQUENCE XTAIPLDTET TYDAXLDVEK QKLSQIGNTL GIDPAHRWLV WGEPREEIIR DATA SEQUENCE IAEQENVDLI VVGSHXXXXX XXXXXSTANS VLHYAKCDVL AVRL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.358 174.600 -0.403 0.000 1.055 2 S CA 0.000 58.054 58.200 -0.243 0.000 1.107 2 S CB 0.000 63.039 63.200 -0.269 0.000 0.593 3 V N 2.309 122.041 119.914 -0.303 0.000 2.515 3 V HA 0.081 4.198 4.120 -0.004 0.000 0.250 3 V C -0.618 175.085 176.094 -0.652 0.000 1.058 3 V CA 1.783 63.832 62.300 -0.419 0.000 1.064 3 V CB -0.217 31.391 31.823 -0.359 0.000 0.675 3 V HN 0.749 nan 8.190 nan 0.000 0.461 4 Y N -0.953 119.214 120.300 -0.222 0.000 2.462 4 Y HA 0.556 5.104 4.550 -0.004 0.000 0.346 4 Y C 0.938 176.675 175.900 -0.271 0.000 0.976 4 Y CA -1.016 56.975 58.100 -0.182 0.000 1.044 4 Y CB 1.524 39.944 38.460 -0.065 0.000 1.230 4 Y HN 0.036 nan 8.280 nan 0.000 0.455 5 H N 0.052 119.247 119.070 0.209 0.000 2.604 5 H HA 0.097 4.650 4.556 -0.004 0.000 0.273 5 H C -0.338 175.092 175.328 0.170 0.000 0.971 5 H CA 0.743 56.874 56.048 0.138 0.000 1.249 5 H CB 0.819 30.638 29.762 0.095 0.000 1.449 5 H HN 0.640 nan 8.280 nan 0.000 0.512 6 H N -0.111 119.056 119.070 0.161 0.000 3.172 6 H HA 0.339 4.893 4.556 -0.003 0.000 0.322 6 H C -1.153 174.191 175.328 0.027 0.000 1.003 6 H CA -0.370 55.723 56.048 0.075 0.000 1.466 6 H CB 0.858 30.654 29.762 0.057 0.000 1.673 6 H HN -0.022 nan 8.280 nan 0.000 0.512 7 I N 5.753 126.439 120.570 0.193 0.000 2.336 7 I HA 0.091 4.258 4.170 -0.004 0.000 0.292 7 I C -0.692 175.406 176.117 -0.032 0.000 0.991 7 I CA -0.880 60.415 61.300 -0.007 0.000 1.227 7 I CB 1.594 39.592 38.000 -0.004 0.000 1.366 7 I HN 0.385 nan 8.210 nan 0.000 0.466 8 L N 8.261 129.398 121.223 -0.143 0.000 2.257 8 L HA 0.417 4.754 4.340 -0.004 0.000 0.290 8 L C -0.762 176.077 176.870 -0.052 0.000 1.044 8 L CA -0.387 54.394 54.840 -0.098 0.000 0.810 8 L CB 1.137 43.093 42.059 -0.172 0.000 1.193 8 L HN 0.451 nan 8.230 nan 0.000 0.425 9 L N 5.810 127.036 121.223 0.005 0.000 2.290 9 L HA 0.709 5.047 4.340 -0.004 0.000 0.284 9 L C -0.100 176.776 176.870 0.011 0.000 1.078 9 L CA 0.021 54.863 54.840 0.004 0.000 0.815 9 L CB 0.972 43.049 42.059 0.030 0.000 1.162 9 L HN 0.764 nan 8.230 nan 0.000 0.435 10 A N 6.029 128.838 122.820 -0.018 0.000 2.260 10 A HA 0.668 4.986 4.320 -0.004 0.000 0.314 10 A C -0.662 176.907 177.584 -0.025 0.000 1.257 10 A CA -0.369 51.651 52.037 -0.027 0.000 0.871 10 A CB 0.586 19.551 19.000 -0.059 0.000 1.166 10 A HN 0.888 nan 8.150 nan 0.000 0.522 11 V N 0.752 120.651 119.914 -0.024 0.000 2.581 11 V HA 0.643 4.760 4.120 -0.004 0.000 0.303 11 V C -0.048 175.970 176.094 -0.128 0.000 1.041 11 V CA -0.500 61.777 62.300 -0.037 0.000 0.907 11 V CB 1.840 33.685 31.823 0.037 0.000 0.994 11 V HN 0.812 nan 8.190 nan 0.000 0.442 12 D N 1.411 121.759 120.400 -0.087 0.000 2.398 12 D HA 0.159 4.797 4.640 -0.004 0.000 0.210 12 D C 0.231 176.493 176.300 -0.063 0.000 1.094 12 D CA -0.425 53.526 54.000 -0.082 0.000 0.839 12 D CB -0.124 40.691 40.800 0.025 0.000 0.963 12 D HN 0.437 nan 8.370 nan 0.000 0.506 13 F N 0.729 120.722 119.950 0.072 0.000 3.056 13 F HA -0.210 4.316 4.527 -0.003 0.000 0.301 13 F C 0.464 176.283 175.800 0.031 0.000 0.907 13 F CA -0.063 57.934 58.000 -0.005 0.000 1.113 13 F CB -2.872 36.064 39.000 -0.106 0.000 1.123 13 F HN 0.136 nan 8.300 nan 0.000 0.661 14 S N -1.271 114.563 115.700 0.224 0.000 2.707 14 S HA 0.613 5.081 4.470 -0.004 0.000 0.276 14 S C 1.302 175.982 174.600 0.133 0.000 1.179 14 S CA -0.111 58.191 58.200 0.170 0.000 0.992 14 S CB 1.764 65.094 63.200 0.217 0.000 1.030 14 S HN 0.485 nan 8.310 nan 0.000 0.554 15 S N -0.206 115.554 115.700 0.101 0.000 2.469 15 S HA -0.097 4.371 4.470 -0.004 0.000 0.238 15 S C 0.854 175.493 174.600 0.064 0.000 0.998 15 S CA 1.036 59.278 58.200 0.070 0.000 0.957 15 S CB -0.672 62.561 63.200 0.055 0.000 0.764 15 S HN 0.771 nan 8.310 nan 0.000 0.514 16 E N 1.135 121.382 120.200 0.078 0.000 2.479 16 E HA 0.133 4.481 4.350 -0.004 0.000 0.193 16 E C 1.083 177.704 176.600 0.035 0.000 1.049 16 E CA 0.159 56.586 56.400 0.045 0.000 0.870 16 E CB -0.230 29.485 29.700 0.026 0.000 0.944 16 E HN 0.366 nan 8.360 nan 0.000 0.492 17 D N 0.026 120.465 120.400 0.065 0.000 2.149 17 D HA -0.200 4.438 4.640 -0.004 0.000 0.194 17 D C 1.796 178.124 176.300 0.047 0.000 1.001 17 D CA 1.200 55.243 54.000 0.071 0.000 0.849 17 D CB -0.247 40.626 40.800 0.121 0.000 0.939 17 D HN 0.076 nan 8.370 nan 0.000 0.449 18 S N -0.331 115.392 115.700 0.038 0.000 2.382 18 S HA -0.168 4.300 4.470 -0.004 0.000 0.228 18 S C 1.819 176.429 174.600 0.017 0.000 1.027 18 S CA 1.107 59.323 58.200 0.026 0.000 0.991 18 S CB 0.003 63.215 63.200 0.020 0.000 0.823 18 S HN 0.311 nan 8.310 nan 0.000 0.469 19 Q N 0.236 120.043 119.800 0.011 0.000 2.020 19 Q HA -0.090 4.248 4.340 -0.004 0.000 0.202 19 Q C 2.273 178.273 176.000 0.000 0.000 0.982 19 Q CA 1.847 57.651 55.803 0.003 0.000 0.838 19 Q CB -0.479 28.256 28.738 -0.005 0.000 0.899 19 Q HN 0.457 nan 8.270 nan 0.000 0.423 20 V N 0.727 120.640 119.914 -0.002 0.000 2.295 20 V HA -0.239 3.879 4.120 -0.004 0.000 0.246 20 V C 2.359 178.457 176.094 0.007 0.000 1.049 20 V CA 1.496 63.793 62.300 -0.005 0.000 1.024 20 V CB -0.751 31.065 31.823 -0.012 0.000 0.648 20 V HN 0.179 nan 8.190 nan 0.000 0.447 21 V N -0.192 119.734 119.914 0.020 0.000 2.250 21 V HA -0.328 3.790 4.120 -0.004 0.000 0.250 21 V C 2.694 178.800 176.094 0.020 0.000 1.060 21 V CA 2.207 64.523 62.300 0.027 0.000 1.030 21 V CB -0.748 31.097 31.823 0.036 0.000 0.643 21 V HN 0.526 nan 8.190 nan 0.000 0.445 22 Q N -0.232 119.577 119.800 0.015 0.000 2.079 22 Q HA -0.204 4.133 4.340 -0.004 0.000 0.200 22 Q C 2.257 178.262 176.000 0.010 0.000 0.974 22 Q CA 1.860 57.670 55.803 0.012 0.000 0.840 22 Q CB -0.481 28.263 28.738 0.010 0.000 0.898 22 Q HN 0.713 nan 8.270 nan 0.000 0.430 23 K N 0.386 120.790 120.400 0.006 0.000 2.032 23 K HA -0.129 4.188 4.320 -0.004 0.000 0.209 23 K C 2.026 178.629 176.600 0.004 0.000 1.048 23 K CA 1.406 57.695 56.287 0.003 0.000 0.927 23 K CB -0.016 32.482 32.500 -0.004 0.000 0.712 23 K HN -0.009 nan 8.250 nan 0.000 0.441 24 V N 1.255 121.171 119.914 0.005 0.000 2.427 24 V HA -0.183 3.934 4.120 -0.004 0.000 0.248 24 V C 2.575 178.679 176.094 0.016 0.000 1.051 24 V CA 1.823 64.126 62.300 0.006 0.000 1.048 24 V CB -0.525 31.301 31.823 0.006 0.000 0.666 24 V HN 0.397 nan 8.190 nan 0.000 0.456 25 R N 0.239 120.750 120.500 0.019 0.000 2.083 25 R HA -0.184 4.153 4.340 -0.004 0.000 0.237 25 R C 2.229 178.541 176.300 0.020 0.000 1.137 25 R CA 1.958 58.072 56.100 0.022 0.000 0.951 25 R CB -0.248 30.064 30.300 0.021 0.000 0.851 25 R HN 0.523 nan 8.270 nan 0.000 0.434 26 N N 0.883 119.592 118.700 0.016 0.000 2.120 26 N HA -0.182 4.555 4.740 -0.004 0.000 0.188 26 N C 1.687 177.207 175.510 0.017 0.000 1.024 26 N CA 0.873 53.932 53.050 0.015 0.000 0.852 26 N CB -0.402 38.092 38.487 0.011 0.000 1.003 26 N HN 0.143 nan 8.380 nan 0.000 0.424 27 L N 1.273 122.506 121.223 0.017 0.000 1.955 27 L HA -0.114 4.224 4.340 -0.004 0.000 0.213 27 L C 2.125 179.013 176.870 0.031 0.000 1.072 27 L CA 1.982 56.836 54.840 0.023 0.000 0.755 27 L CB -1.179 40.889 42.059 0.015 0.000 0.888 27 L HN 0.158 nan 8.230 nan 0.000 0.432 28 A N -1.709 121.130 122.820 0.031 0.000 1.933 28 A HA -0.176 4.142 4.320 -0.004 0.000 0.218 28 A C 2.356 179.961 177.584 0.035 0.000 1.175 28 A CA 1.991 54.052 52.037 0.040 0.000 0.628 28 A CB -0.935 18.091 19.000 0.043 0.000 0.814 28 A HN 0.569 nan 8.150 nan 0.000 0.444 29 S N -0.211 115.506 115.700 0.028 0.000 2.383 29 S HA -0.185 4.283 4.470 -0.004 0.000 0.227 29 S C 2.059 176.671 174.600 0.020 0.000 1.026 29 S CA 1.548 59.762 58.200 0.024 0.000 0.981 29 S CB -0.299 62.913 63.200 0.020 0.000 0.818 29 S HN 0.733 nan 8.310 nan 0.000 0.472 30 Q N 0.585 120.397 119.800 0.020 0.000 2.172 30 Q HA 0.060 4.398 4.340 -0.004 0.000 0.200 30 Q C 2.138 178.147 176.000 0.015 0.000 0.964 30 Q CA 1.100 56.912 55.803 0.016 0.000 0.855 30 Q CB -0.325 28.421 28.738 0.015 0.000 0.918 30 Q HN 0.770 nan 8.270 nan 0.000 0.444 31 I N -4.508 116.075 120.570 0.021 0.000 3.860 31 I HA 0.383 4.551 4.170 -0.004 0.000 0.319 31 I C 0.866 176.985 176.117 0.003 0.000 1.279 31 I CA 0.584 61.890 61.300 0.011 0.000 1.220 31 I CB 0.320 38.336 38.000 0.027 0.000 1.027 31 I HN 0.163 nan 8.210 nan 0.000 0.428 32 G N 1.932 110.743 108.800 0.019 0.000 2.171 32 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.238 32 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.238 32 G C 0.161 175.086 174.900 0.043 0.000 1.039 32 G CA 0.022 45.138 45.100 0.027 0.000 0.759 32 G HN 0.922 nan 8.290 nan 0.000 0.501 33 A N -0.082 122.768 122.820 0.050 0.000 2.295 33 A HA 0.892 5.210 4.320 -0.004 0.000 0.318 33 A C 0.740 178.365 177.584 0.069 0.000 1.134 33 A CA 0.078 52.162 52.037 0.078 0.000 0.827 33 A CB 0.579 19.639 19.000 0.101 0.000 1.136 33 A HN 1.222 nan 8.150 nan 0.000 0.493 34 R N 1.096 121.634 120.500 0.063 0.000 2.528 34 R HA 0.696 5.033 4.340 -0.004 0.000 0.271 34 R C -1.436 174.918 176.300 0.090 0.000 1.056 34 R CA -0.484 55.626 56.100 0.017 0.000 1.117 34 R CB 0.467 30.705 30.300 -0.104 0.000 1.085 34 R HN 0.517 nan 8.270 nan 0.000 0.530 35 L N 1.280 122.553 121.223 0.083 0.000 2.346 35 L HA 0.427 4.765 4.340 -0.004 0.000 0.274 35 L C -0.441 176.544 176.870 0.192 0.000 1.007 35 L CA -0.668 54.261 54.840 0.148 0.000 0.818 35 L CB 2.370 44.489 42.059 0.101 0.000 1.284 35 L HN 0.815 nan 8.230 nan 0.000 0.424 36 S N 2.202 118.068 115.700 0.276 0.000 2.677 36 S HA 0.798 5.265 4.470 -0.004 0.000 0.304 36 S C -1.282 173.463 174.600 0.241 0.000 1.108 36 S CA -0.581 57.815 58.200 0.326 0.000 0.944 36 S CB 2.433 65.933 63.200 0.500 0.000 1.127 36 S HN 0.362 nan 8.310 nan 0.000 0.511 37 L N 1.896 123.298 121.223 0.299 0.000 2.422 37 L HA 0.778 5.116 4.340 -0.004 0.000 0.264 37 L C -1.741 175.310 176.870 0.302 0.000 0.984 37 L CA -0.496 54.480 54.840 0.228 0.000 0.819 37 L CB 1.434 43.600 42.059 0.178 0.000 1.330 37 L HN 0.772 nan 8.230 nan 0.000 0.410 38 I N 0.446 121.136 120.570 0.201 0.000 2.769 38 I HA 0.639 4.806 4.170 -0.004 0.000 0.298 38 I C -1.483 174.706 176.117 0.120 0.000 1.128 38 I CA -0.784 60.630 61.300 0.191 0.000 1.031 38 I CB 2.198 40.251 38.000 0.088 0.000 1.235 38 I HN 0.781 nan 8.210 nan 0.000 0.423 39 H N 3.452 122.513 119.070 -0.015 0.000 2.782 39 H HA 0.698 5.253 4.556 -0.002 0.000 0.347 39 H C -1.860 173.390 175.328 -0.129 0.000 1.038 39 H CA -0.575 55.367 56.048 -0.177 0.000 1.255 39 H CB 2.004 31.561 29.762 -0.343 0.000 1.623 39 H HN 0.546 nan 8.280 nan 0.000 0.525 40 V N 6.645 126.175 119.914 -0.641 0.000 2.407 40 V HA 0.173 4.291 4.120 -0.004 0.000 0.278 40 V C 0.341 176.058 176.094 -0.629 0.000 1.037 40 V CA -0.763 61.269 62.300 -0.447 0.000 0.900 40 V CB 1.079 32.746 31.823 -0.261 0.000 0.983 40 V HN 0.681 nan 8.190 nan 0.000 0.459 41 L N 6.039 127.042 121.223 -0.367 0.000 2.500 41 L HA 0.251 4.589 4.340 -0.004 0.000 0.272 41 L C 0.661 177.471 176.870 -0.100 0.000 1.149 41 L CA 0.691 55.375 54.840 -0.260 0.000 0.897 41 L CB -0.192 41.523 42.059 -0.574 0.000 1.178 41 L HN 0.974 nan 8.230 nan 0.000 0.473 54 A N 3.203 126.031 122.820 0.012 0.000 2.362 54 A HA 0.642 4.960 4.320 -0.004 0.000 0.276 54 A C 0.265 177.870 177.584 0.033 0.000 1.153 54 A CA -0.511 51.536 52.037 0.016 0.000 0.813 54 A CB -0.170 18.837 19.000 0.012 0.000 1.081 54 A HN 0.476 nan 8.150 nan 0.000 0.507 55 I N 4.657 125.250 120.570 0.038 0.000 2.416 55 I HA 0.222 4.389 4.170 -0.004 0.000 0.288 55 I C -1.745 174.397 176.117 0.042 0.000 1.051 55 I CA -2.261 59.076 61.300 0.061 0.000 1.375 55 I CB 0.493 38.533 38.000 0.067 0.000 1.407 55 I HN 0.472 nan 8.210 nan 0.000 0.516 56 P HA 0.217 nan 4.420 nan 0.000 0.276 56 P C 0.431 177.743 177.300 0.020 0.000 1.235 56 P CA -0.234 62.877 63.100 0.020 0.000 0.772 56 P CB 1.299 33.003 31.700 0.007 0.000 0.871 57 L N 1.762 122.994 121.223 0.015 0.000 2.477 57 L HA 0.017 4.354 4.340 -0.004 0.000 0.220 57 L C 1.748 178.624 176.870 0.010 0.000 1.106 57 L CA 0.614 55.463 54.840 0.014 0.000 0.851 57 L CB -0.380 41.687 42.059 0.012 0.000 0.994 57 L HN 0.382 nan 8.230 nan 0.000 0.462 58 D N -0.612 119.792 120.400 0.007 0.000 2.349 58 D HA -0.047 4.590 4.640 -0.004 0.000 0.215 58 D C 0.862 177.163 176.300 0.002 0.000 1.016 58 D CA 0.444 54.447 54.000 0.004 0.000 0.870 58 D CB 0.035 40.837 40.800 0.003 0.000 0.917 58 D HN 0.228 nan 8.370 nan 0.000 0.524 59 T N -2.433 112.122 114.554 0.001 0.000 2.906 59 T HA 0.441 4.788 4.350 -0.004 0.000 0.295 59 T C -0.616 174.082 174.700 -0.003 0.000 1.061 59 T CA -0.869 61.228 62.100 -0.005 0.000 1.000 59 T CB 2.652 71.512 68.868 -0.013 0.000 1.103 59 T HN -0.181 nan 8.240 nan 0.000 0.486 60 E N 2.142 122.338 120.200 -0.006 0.000 2.376 60 E HA 0.334 4.681 4.350 -0.004 0.000 0.266 60 E C 0.441 177.026 176.600 -0.026 0.000 1.009 60 E CA 0.070 56.468 56.400 -0.004 0.000 0.902 60 E CB 0.562 30.261 29.700 -0.002 0.000 0.972 60 E HN 0.820 nan 8.360 nan 0.000 0.439 61 T N 0.701 115.242 114.554 -0.020 0.000 2.904 61 T HA 0.354 4.701 4.350 -0.004 0.000 0.290 61 T C 0.658 175.306 174.700 -0.087 0.000 1.018 61 T CA -0.220 61.821 62.100 -0.099 0.000 1.075 61 T CB 1.160 70.010 68.868 -0.030 0.000 0.986 61 T HN 0.453 nan 8.240 nan 0.000 0.523 62 T N -1.185 113.255 114.554 -0.189 0.000 3.380 62 T HA 0.234 4.582 4.350 -0.004 0.000 0.289 62 T C 0.602 175.276 174.700 -0.044 0.000 1.012 62 T CA -0.647 61.404 62.100 -0.081 0.000 0.944 62 T CB -0.727 68.100 68.868 -0.069 0.000 1.172 62 T HN 0.575 nan 8.240 nan 0.000 0.502 63 Y N 2.409 122.756 120.300 0.079 0.000 2.114 63 Y HA -0.157 4.391 4.550 -0.004 0.000 0.282 63 Y C 2.133 178.104 175.900 0.117 0.000 1.165 63 Y CA 1.676 59.850 58.100 0.124 0.000 1.148 63 Y CB -0.452 38.087 38.460 0.132 0.000 0.972 63 Y HN 0.310 nan 8.280 nan 0.000 0.504 64 D N 0.022 120.565 120.400 0.240 0.000 2.097 64 D HA -0.048 4.589 4.640 -0.004 0.000 0.197 64 D C 1.426 177.786 176.300 0.099 0.000 0.984 64 D CA 1.120 55.212 54.000 0.154 0.000 0.826 64 D CB -0.785 40.084 40.800 0.116 0.000 0.973 64 D HN 0.258 nan 8.370 nan 0.000 0.460 68 D N 0.853 121.268 120.400 0.024 0.000 2.158 68 D HA -0.142 4.495 4.640 -0.004 0.000 0.197 68 D C 2.045 178.323 176.300 -0.037 0.000 0.995 68 D CA 1.661 55.658 54.000 -0.005 0.000 0.846 68 D CB 0.050 40.850 40.800 -0.001 0.000 0.941 68 D HN 0.153 nan 8.370 nan 0.000 0.456 69 V N 1.492 121.383 119.914 -0.038 0.000 2.343 69 V HA -0.185 3.932 4.120 -0.004 0.000 0.247 69 V C 2.382 178.392 176.094 -0.140 0.000 1.051 69 V CA 1.480 63.733 62.300 -0.079 0.000 1.036 69 V CB -0.305 31.484 31.823 -0.056 0.000 0.654 69 V HN 0.131 nan 8.190 nan 0.000 0.451 70 E N 0.316 120.463 120.200 -0.089 0.000 2.072 70 E HA -0.196 4.151 4.350 -0.004 0.000 0.191 70 E C 2.235 178.763 176.600 -0.120 0.000 0.985 70 E CA 1.055 57.400 56.400 -0.091 0.000 0.801 70 E CB -0.263 29.470 29.700 0.056 0.000 0.750 70 E HN 0.575 nan 8.360 nan 0.000 0.452 71 K N 0.751 121.113 120.400 -0.065 0.000 2.063 71 K HA -0.164 4.154 4.320 -0.004 0.000 0.208 71 K C 2.324 178.861 176.600 -0.105 0.000 1.048 71 K CA 1.300 57.554 56.287 -0.054 0.000 0.928 71 K CB -0.090 32.391 32.500 -0.033 0.000 0.713 71 K HN 0.167 nan 8.250 nan 0.000 0.442 72 Q N 0.598 120.316 119.800 -0.137 0.000 2.084 72 Q HA -0.160 4.177 4.340 -0.004 0.000 0.202 72 Q C 1.991 177.850 176.000 -0.235 0.000 0.978 72 Q CA 1.390 57.102 55.803 -0.152 0.000 0.844 72 Q CB -0.051 28.606 28.738 -0.134 0.000 0.898 72 Q HN 0.264 nan 8.270 nan 0.000 0.426 73 K N 0.396 120.543 120.400 -0.422 0.000 2.097 73 K HA -0.154 4.163 4.320 -0.004 0.000 0.206 73 K C 2.093 178.369 176.600 -0.541 0.000 1.049 73 K CA 0.827 56.689 56.287 -0.708 0.000 0.933 73 K CB -0.167 31.428 32.500 -1.508 0.000 0.717 73 K HN 0.061 nan 8.250 nan 0.000 0.442 74 L N 0.932 121.967 121.223 -0.313 0.000 2.017 74 L HA -0.170 4.168 4.340 -0.004 0.000 0.208 74 L C 2.418 179.290 176.870 0.003 0.000 1.073 74 L CA 1.676 56.549 54.840 0.056 0.000 0.745 74 L CB -0.640 41.508 42.059 0.148 0.000 0.894 74 L HN 0.035 nan 8.230 nan 0.000 0.432 75 S N -1.402 114.266 115.700 -0.054 0.000 2.399 75 S HA -0.228 4.240 4.470 -0.004 0.000 0.231 75 S C 1.924 176.497 174.600 -0.045 0.000 1.022 75 S CA 1.364 59.538 58.200 -0.043 0.000 0.983 75 S CB -0.174 62.994 63.200 -0.053 0.000 0.803 75 S HN 0.614 nan 8.310 nan 0.000 0.480 76 Q N 0.179 119.932 119.800 -0.078 0.000 2.077 76 Q HA -0.124 4.214 4.340 -0.004 0.000 0.206 76 Q C 2.090 178.076 176.000 -0.023 0.000 0.989 76 Q CA 2.049 57.816 55.803 -0.061 0.000 0.853 76 Q CB -0.277 28.405 28.738 -0.094 0.000 0.907 76 Q HN 0.592 nan 8.270 nan 0.000 0.418 77 I N -0.248 120.320 120.570 -0.003 0.000 2.277 77 I HA -0.129 4.039 4.170 -0.004 0.000 0.243 77 I C 2.359 178.503 176.117 0.044 0.000 1.094 77 I CA 0.946 62.271 61.300 0.041 0.000 1.393 77 I CB -0.568 37.492 38.000 0.101 0.000 1.078 77 I HN 0.271 nan 8.210 nan 0.000 0.417 78 G N 0.956 109.783 108.800 0.044 0.000 2.440 78 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.218 78 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.218 78 G C 1.445 176.360 174.900 0.024 0.000 1.154 78 G CA 0.950 46.074 45.100 0.041 0.000 0.767 78 G HN 0.284 nan 8.290 nan 0.000 0.552 79 N N 0.340 119.045 118.700 0.008 0.000 2.142 79 N HA -0.071 4.667 4.740 -0.004 0.000 0.186 79 N C 2.430 177.945 175.510 0.007 0.000 1.023 79 N CA 1.550 54.601 53.050 0.001 0.000 0.852 79 N CB -0.870 37.611 38.487 -0.010 0.000 0.998 79 N HN 0.214 nan 8.380 nan 0.000 0.424 80 T N 1.501 116.060 114.554 0.009 0.000 2.699 80 T HA -0.056 4.292 4.350 -0.004 0.000 0.268 80 T C 1.845 176.557 174.700 0.020 0.000 1.036 80 T CA 0.854 62.962 62.100 0.013 0.000 1.147 80 T CB -0.155 68.721 68.868 0.014 0.000 0.862 80 T HN 0.179 nan 8.240 nan 0.000 0.446 81 L N 0.052 121.292 121.223 0.029 0.000 2.558 81 L HA 0.269 4.606 4.340 -0.004 0.000 0.225 81 L C 1.831 178.723 176.870 0.036 0.000 1.128 81 L CA 0.254 55.116 54.840 0.036 0.000 0.868 81 L CB -0.364 41.725 42.059 0.049 0.000 1.006 81 L HN 0.482 nan 8.230 nan 0.000 0.454 82 G N 1.456 110.274 108.800 0.030 0.000 2.198 82 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.260 82 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.260 82 G C 0.142 175.067 174.900 0.041 0.000 1.025 82 G CA -0.059 45.058 45.100 0.028 0.000 0.769 82 G HN 0.326 nan 8.290 nan 0.000 0.507 83 I N 1.060 121.660 120.570 0.051 0.000 2.352 83 I HA 0.158 4.325 4.170 -0.004 0.000 0.290 83 I C 0.847 176.993 176.117 0.050 0.000 1.036 83 I CA -0.628 60.719 61.300 0.079 0.000 1.336 83 I CB 0.813 38.875 38.000 0.104 0.000 1.407 83 I HN 0.124 nan 8.210 nan 0.000 0.497 84 D N 9.475 129.908 120.400 0.055 0.000 2.525 84 D HA -0.022 4.615 4.640 -0.004 0.000 0.235 84 D C -1.380 174.858 176.300 -0.103 0.000 1.137 84 D CA -1.046 52.934 54.000 -0.034 0.000 0.868 84 D CB 1.439 42.197 40.800 -0.071 0.000 1.180 84 D HN 0.290 nan 8.370 nan 0.000 0.465 85 P HA -0.188 nan 4.420 nan 0.000 0.218 85 P C 0.932 178.045 177.300 -0.311 0.000 1.146 85 P CA 1.207 64.202 63.100 -0.174 0.000 0.820 85 P CB -0.020 31.596 31.700 -0.141 0.000 0.778 86 A N -0.569 122.017 122.820 -0.390 0.000 2.131 86 A HA -0.182 4.136 4.320 -0.004 0.000 0.220 86 A C 1.527 178.658 177.584 -0.755 0.000 1.158 86 A CA 1.372 53.058 52.037 -0.584 0.000 0.665 86 A CB -1.183 17.454 19.000 -0.604 0.000 0.795 86 A HN 0.275 nan 8.150 nan 0.000 0.460 87 H N -1.066 117.861 119.070 -0.238 0.000 2.581 87 H HA 0.272 4.825 4.556 -0.005 0.000 0.275 87 H C -0.239 175.023 175.328 -0.109 0.000 1.126 87 H CA -0.159 55.833 56.048 -0.093 0.000 1.097 87 H CB 0.168 29.983 29.762 0.088 0.000 1.626 87 H HN 0.436 nan 8.280 nan 0.000 0.565 88 R N 0.127 120.469 120.500 -0.264 0.000 2.393 88 R HA 0.292 4.629 4.340 -0.004 0.000 0.310 88 R C -1.184 174.915 176.300 -0.334 0.000 0.968 88 R CA -0.537 55.490 56.100 -0.121 0.000 0.867 88 R CB 1.431 31.683 30.300 -0.079 0.000 1.124 88 R HN 0.022 nan 8.270 nan 0.000 0.450 89 W N 3.972 125.316 121.300 0.073 0.000 2.619 89 W HA 0.375 5.034 4.660 -0.002 0.000 0.327 89 W C -0.958 175.588 176.519 0.045 0.000 1.027 89 W CA -0.683 56.693 57.345 0.052 0.000 1.233 89 W CB 1.301 30.788 29.460 0.045 0.000 1.370 89 W HN 0.230 nan 8.180 nan 0.000 0.453 90 L N 6.390 127.734 121.223 0.202 0.000 2.324 90 L HA 0.714 5.051 4.340 -0.004 0.000 0.274 90 L C -0.617 176.279 176.870 0.044 0.000 1.012 90 L CA -0.862 54.048 54.840 0.116 0.000 0.859 90 L CB 0.590 42.692 42.059 0.071 0.000 1.224 90 L HN 0.256 nan 8.230 nan 0.000 0.429 91 V N 1.022 120.942 119.914 0.011 0.000 2.715 91 V HA 0.637 4.755 4.120 -0.004 0.000 0.310 91 V C -0.678 175.365 176.094 -0.085 0.000 1.054 91 V CA -0.924 61.385 62.300 0.015 0.000 0.928 91 V CB 1.321 33.199 31.823 0.092 0.000 1.007 91 V HN 0.724 nan 8.190 nan 0.000 0.437 92 W N 2.978 124.308 121.300 0.049 0.000 2.238 92 W HA 0.703 5.360 4.660 -0.005 0.000 0.321 92 W C 0.890 177.411 176.519 0.002 0.000 1.293 92 W CA 1.469 58.830 57.345 0.026 0.000 1.204 92 W CB 1.293 30.767 29.460 0.024 0.000 1.167 92 W HN 1.332 nan 8.180 nan 0.000 0.553 93 G N 0.502 109.462 108.800 0.266 0.000 2.350 93 G HA2 0.315 4.272 3.960 -0.004 0.000 0.282 93 G HA3 0.315 4.272 3.960 -0.004 0.000 0.282 93 G C -1.334 173.606 174.900 0.068 0.000 1.314 93 G CA -0.565 44.620 45.100 0.143 0.000 0.915 93 G HN 0.531 nan 8.290 nan 0.000 0.499 94 E N 0.466 120.686 120.200 0.033 0.000 2.223 94 E HA 0.651 4.999 4.350 -0.004 0.000 0.282 94 E C -1.262 175.322 176.600 -0.026 0.000 1.046 94 E CA -0.764 55.638 56.400 0.004 0.000 0.857 94 E CB 0.399 30.101 29.700 0.002 0.000 1.055 94 E HN 0.340 nan 8.360 nan 0.000 0.409 95 P HA -0.320 nan 4.420 nan 0.000 0.216 95 P C 2.184 179.443 177.300 -0.068 0.000 1.167 95 P CA 3.074 66.125 63.100 -0.081 0.000 0.914 95 P CB 0.160 31.805 31.700 -0.092 0.000 0.793 96 R N 0.659 121.127 120.500 -0.053 0.000 2.112 96 R HA -0.267 4.070 4.340 -0.004 0.000 0.242 96 R C 2.169 178.437 176.300 -0.052 0.000 1.137 96 R CA 2.582 58.652 56.100 -0.049 0.000 0.944 96 R CB -2.298 27.980 30.300 -0.037 0.000 0.857 96 R HN 0.457 nan 8.270 nan 0.000 0.435 97 E N 0.093 120.267 120.200 -0.042 0.000 2.051 97 E HA -0.153 4.194 4.350 -0.004 0.000 0.192 97 E C 2.095 178.663 176.600 -0.055 0.000 0.991 97 E CA 1.025 57.401 56.400 -0.041 0.000 0.799 97 E CB -0.021 29.663 29.700 -0.025 0.000 0.748 97 E HN 0.579 nan 8.360 nan 0.000 0.449 98 E N 0.957 121.124 120.200 -0.055 0.000 2.072 98 E HA -0.109 4.238 4.350 -0.004 0.000 0.191 98 E C 2.238 178.774 176.600 -0.108 0.000 0.985 98 E CA 0.573 56.932 56.400 -0.069 0.000 0.801 98 E CB -0.254 29.417 29.700 -0.048 0.000 0.750 98 E HN 0.318 nan 8.360 nan 0.000 0.452 99 I N 0.995 121.504 120.570 -0.103 0.000 2.091 99 I HA -0.306 3.862 4.170 -0.004 0.000 0.239 99 I C 2.460 178.499 176.117 -0.131 0.000 1.061 99 I CA 1.220 62.449 61.300 -0.118 0.000 1.317 99 I CB -0.293 37.647 38.000 -0.100 0.000 1.031 99 I HN 0.032 nan 8.210 nan 0.000 0.401 100 I N 0.547 121.054 120.570 -0.105 0.000 2.264 100 I HA -0.315 3.852 4.170 -0.004 0.000 0.248 100 I C 2.767 178.816 176.117 -0.114 0.000 1.111 100 I CA 1.514 62.755 61.300 -0.099 0.000 1.382 100 I CB -0.442 37.515 38.000 -0.072 0.000 1.060 100 I HN 0.302 nan 8.210 nan 0.000 0.418 101 R N 1.319 121.749 120.500 -0.116 0.000 2.075 101 R HA -0.158 4.180 4.340 -0.004 0.000 0.232 101 R C 2.138 178.318 176.300 -0.200 0.000 1.126 101 R CA 1.478 57.501 56.100 -0.128 0.000 0.963 101 R CB -0.446 29.794 30.300 -0.099 0.000 0.858 101 R HN 0.155 nan 8.270 nan 0.000 0.435 102 I N 1.990 122.392 120.570 -0.281 0.000 2.179 102 I HA -0.158 4.009 4.170 -0.004 0.000 0.242 102 I C 2.774 178.680 176.117 -0.351 0.000 1.088 102 I CA 1.459 62.480 61.300 -0.465 0.000 1.357 102 I CB -1.688 35.923 38.000 -0.649 0.000 1.051 102 I HN 0.387 nan 8.210 nan 0.000 0.409 103 A N 0.843 123.506 122.820 -0.261 0.000 1.903 103 A HA -0.309 4.009 4.320 -0.004 0.000 0.219 103 A C 2.501 179.991 177.584 -0.157 0.000 1.191 103 A CA 3.153 55.062 52.037 -0.213 0.000 0.638 103 A CB -1.226 17.670 19.000 -0.173 0.000 0.823 103 A HN 0.502 nan 8.150 nan 0.000 0.451 104 E N -0.530 119.594 120.200 -0.127 0.000 2.017 104 E HA -0.299 4.048 4.350 -0.004 0.000 0.193 104 E C 2.153 178.708 176.600 -0.074 0.000 0.997 104 E CA 1.832 58.182 56.400 -0.084 0.000 0.804 104 E CB -1.029 28.629 29.700 -0.071 0.000 0.757 104 E HN 0.850 nan 8.360 nan 0.000 0.448 105 Q N -0.289 119.449 119.800 -0.103 0.000 2.096 105 Q HA -0.247 4.091 4.340 -0.004 0.000 0.208 105 Q C 1.512 177.491 176.000 -0.035 0.000 0.993 105 Q CA 2.075 57.828 55.803 -0.083 0.000 0.862 105 Q CB -0.054 28.595 28.738 -0.150 0.000 0.915 105 Q HN 0.510 nan 8.270 nan 0.000 0.416 106 E N 0.522 120.688 120.200 -0.057 0.000 2.437 106 E HA 0.040 4.387 4.350 -0.004 0.000 0.189 106 E C -0.437 176.248 176.600 0.141 0.000 1.054 106 E CA -0.051 56.394 56.400 0.076 0.000 0.874 106 E CB 0.149 29.911 29.700 0.102 0.000 1.011 106 E HN 0.431 nan 8.360 nan 0.000 0.474 107 N N 0.485 119.218 118.700 0.056 0.000 2.725 107 N HA -0.158 4.579 4.740 -0.004 0.000 0.251 107 N C -0.324 175.244 175.510 0.097 0.000 1.031 107 N CA 0.399 53.501 53.050 0.086 0.000 0.720 107 N CB -1.710 36.848 38.487 0.120 0.000 0.930 107 N HN -0.021 nan 8.380 nan 0.000 0.543 108 V N 1.297 121.137 119.914 -0.124 0.000 2.686 108 V HA 0.075 4.192 4.120 -0.004 0.000 0.295 108 V C 1.389 177.437 176.094 -0.077 0.000 1.055 108 V CA 0.309 62.425 62.300 -0.307 0.000 1.050 108 V CB 1.604 33.181 31.823 -0.410 0.000 0.984 108 V HN 0.375 nan 8.190 nan 0.000 0.482 109 D N 2.365 122.767 120.400 0.003 0.000 2.469 109 D HA 0.199 4.836 4.640 -0.004 0.000 0.213 109 D C -0.248 176.038 176.300 -0.023 0.000 1.135 109 D CA -0.107 53.943 54.000 0.083 0.000 0.834 109 D CB 0.639 41.584 40.800 0.242 0.000 1.009 109 D HN 0.287 nan 8.370 nan 0.000 0.507 110 L N 0.857 121.957 121.223 -0.205 0.000 2.476 110 L HA 0.486 4.823 4.340 -0.004 0.000 0.269 110 L C -1.677 175.033 176.870 -0.266 0.000 0.965 110 L CA -0.832 53.759 54.840 -0.415 0.000 0.845 110 L CB 1.930 43.465 42.059 -0.872 0.000 1.259 110 L HN -0.086 nan 8.230 nan 0.000 0.403 111 I N 5.270 125.713 120.570 -0.212 0.000 2.353 111 I HA 0.475 4.643 4.170 -0.004 0.000 0.293 111 I C -0.534 175.495 176.117 -0.146 0.000 0.992 111 I CA -0.835 60.369 61.300 -0.160 0.000 1.268 111 I CB 1.747 39.669 38.000 -0.129 0.000 1.387 111 I HN 0.276 nan 8.210 nan 0.000 0.478 112 V N 7.281 127.126 119.914 -0.115 0.000 2.417 112 V HA 0.477 4.594 4.120 -0.004 0.000 0.291 112 V C -0.236 175.816 176.094 -0.070 0.000 1.024 112 V CA -0.615 61.630 62.300 -0.092 0.000 0.861 112 V CB 2.007 33.784 31.823 -0.077 0.000 0.985 112 V HN 0.479 nan 8.190 nan 0.000 0.436 113 V N 3.727 123.602 119.914 -0.066 0.000 2.876 113 V HA 0.876 4.994 4.120 -0.004 0.000 0.312 113 V C 0.395 176.453 176.094 -0.060 0.000 1.085 113 V CA -0.147 62.118 62.300 -0.057 0.000 0.945 113 V CB 2.415 34.204 31.823 -0.055 0.000 1.017 113 V HN 0.952 nan 8.190 nan 0.000 0.428 114 G N 2.925 111.686 108.800 -0.065 0.000 2.390 114 G HA2 0.533 4.491 3.960 -0.004 0.000 0.270 114 G HA3 0.533 4.491 3.960 -0.004 0.000 0.270 114 G C -0.243 174.593 174.900 -0.107 0.000 1.211 114 G CA 0.177 45.213 45.100 -0.107 0.000 0.842 114 G HN 1.218 nan 8.290 nan 0.000 0.519 115 S N 1.707 117.332 115.700 -0.124 0.000 2.498 115 S HA 0.501 4.969 4.470 -0.004 0.000 0.317 115 S C 0.101 174.592 174.600 -0.182 0.000 1.090 115 S CA -0.774 57.375 58.200 -0.085 0.000 1.089 115 S CB 0.580 63.764 63.200 -0.028 0.000 0.997 115 S HN 0.869 nan 8.310 nan 0.000 0.470 128 T N 2.941 117.491 114.554 -0.007 0.000 2.665 128 T HA 0.087 4.435 4.350 -0.004 0.000 0.268 128 T C 2.189 176.874 174.700 -0.024 0.000 1.035 128 T CA 2.783 64.870 62.100 -0.022 0.000 1.151 128 T CB -0.915 67.935 68.868 -0.031 0.000 0.862 128 T HN 1.081 nan 8.240 nan 0.000 0.438 129 A N 1.787 124.597 122.820 -0.017 0.000 1.884 129 A HA -0.242 4.075 4.320 -0.004 0.000 0.219 129 A C 2.379 179.950 177.584 -0.022 0.000 1.197 129 A CA 2.652 54.676 52.037 -0.023 0.000 0.637 129 A CB -1.654 17.336 19.000 -0.016 0.000 0.827 129 A HN 0.693 nan 8.150 nan 0.000 0.450 130 N N -0.808 117.883 118.700 -0.014 0.000 2.381 130 N HA 0.097 4.834 4.740 -0.004 0.000 0.182 130 N C 2.141 177.641 175.510 -0.017 0.000 1.025 130 N CA 2.205 55.247 53.050 -0.013 0.000 0.888 130 N CB -0.912 37.571 38.487 -0.007 0.000 0.965 130 N HN 0.892 nan 8.380 nan 0.000 0.438 131 S N -0.101 115.587 115.700 -0.019 0.000 2.404 131 S HA 0.237 4.705 4.470 -0.004 0.000 0.223 131 S C 2.292 176.875 174.600 -0.028 0.000 1.040 131 S CA 1.254 59.441 58.200 -0.022 0.000 0.957 131 S CB -0.315 62.872 63.200 -0.021 0.000 0.826 131 S HN 0.301 nan 8.310 nan 0.000 0.491 132 V N 1.421 121.314 119.914 -0.035 0.000 2.392 132 V HA -0.164 3.953 4.120 -0.004 0.000 0.249 132 V C 2.380 178.450 176.094 -0.040 0.000 1.059 132 V CA 1.494 63.768 62.300 -0.044 0.000 1.051 132 V CB -0.583 31.207 31.823 -0.054 0.000 0.658 132 V HN 0.614 nan 8.190 nan 0.000 0.455 133 L N -0.180 121.023 121.223 -0.034 0.000 2.131 133 L HA -0.179 4.159 4.340 -0.004 0.000 0.210 133 L C 2.707 179.563 176.870 -0.023 0.000 1.092 133 L CA 2.139 56.962 54.840 -0.029 0.000 0.759 133 L CB -0.484 41.560 42.059 -0.025 0.000 0.903 133 L HN 0.635 nan 8.230 nan 0.000 0.435 134 H N -3.585 115.472 119.070 -0.021 0.000 2.551 134 H HA 0.111 4.665 4.556 -0.004 0.000 0.266 134 H C 1.474 176.791 175.328 -0.018 0.000 0.964 134 H CA 1.243 57.281 56.048 -0.017 0.000 1.180 134 H CB -0.674 29.079 29.762 -0.014 0.000 1.408 134 H HN 0.565 nan 8.280 nan 0.000 0.563 135 Y N -1.042 119.244 120.300 -0.023 0.000 2.563 135 Y HA 0.762 5.309 4.550 -0.004 0.000 0.250 135 Y C 1.559 177.442 175.900 -0.029 0.000 1.126 135 Y CA -0.011 58.074 58.100 -0.024 0.000 1.231 135 Y CB -0.741 37.704 38.460 -0.025 0.000 1.288 135 Y HN 0.892 nan 8.280 nan 0.000 0.537 136 A N 1.369 124.169 122.820 -0.033 0.000 2.407 136 A HA 0.537 4.854 4.320 -0.004 0.000 0.248 136 A C 1.276 178.842 177.584 -0.029 0.000 1.082 136 A CA 0.344 52.358 52.037 -0.040 0.000 0.785 136 A CB 0.208 19.179 19.000 -0.048 0.000 1.020 136 A HN 1.136 nan 8.150 nan 0.000 0.489 137 K N 0.168 120.549 120.400 -0.031 0.000 2.410 137 K HA 0.413 4.730 4.320 -0.004 0.000 0.200 137 K C 0.360 176.955 176.600 -0.009 0.000 1.023 137 K CA 0.788 57.064 56.287 -0.018 0.000 1.149 137 K CB -1.259 31.230 32.500 -0.018 0.000 0.859 137 K HN 1.597 nan 8.250 nan 0.000 0.514 138 C N -1.260 118.031 119.300 -0.015 0.000 3.213 138 C HA 0.761 5.218 4.460 -0.004 0.000 0.319 138 C C -1.160 173.827 174.990 -0.006 0.000 1.386 138 C CA -1.370 57.648 59.018 0.001 0.000 1.494 138 C CB 1.196 28.926 27.740 -0.017 0.000 1.905 138 C HN 0.371 nan 8.230 nan 0.000 0.456 139 D N 0.698 121.110 120.400 0.021 0.000 2.423 139 D HA 0.450 5.087 4.640 -0.004 0.000 0.238 139 D C -0.225 176.022 176.300 -0.089 0.000 1.142 139 D CA 0.283 54.283 54.000 0.000 0.000 0.884 139 D CB 0.904 41.758 40.800 0.090 0.000 1.199 139 D HN 0.558 nan 8.370 nan 0.000 0.438 140 V N 2.126 121.996 119.914 -0.073 0.000 2.588 140 V HA 0.286 4.404 4.120 -0.004 0.000 0.304 140 V C -0.504 175.536 176.094 -0.089 0.000 1.042 140 V CA -0.968 61.276 62.300 -0.093 0.000 0.877 140 V CB 1.879 33.664 31.823 -0.064 0.000 0.996 140 V HN 0.299 nan 8.190 nan 0.000 0.425 141 L N 4.743 125.898 121.223 -0.113 0.000 2.276 141 L HA 0.847 5.184 4.340 -0.004 0.000 0.286 141 L C 0.287 177.116 176.870 -0.068 0.000 1.024 141 L CA -0.150 54.638 54.840 -0.087 0.000 0.826 141 L CB 0.971 42.965 42.059 -0.109 0.000 1.211 141 L HN 0.776 nan 8.230 nan 0.000 0.422 142 A N 5.478 128.268 122.820 -0.051 0.000 2.249 142 A HA 0.659 4.977 4.320 -0.004 0.000 0.314 142 A C -0.791 176.766 177.584 -0.046 0.000 1.290 142 A CA -0.516 51.492 52.037 -0.047 0.000 0.893 142 A CB 0.692 19.670 19.000 -0.037 0.000 1.165 142 A HN 0.489 nan 8.150 nan 0.000 0.530 143 V N 3.228 123.110 119.914 -0.055 0.000 2.364 143 V HA 0.531 4.648 4.120 -0.004 0.000 0.272 143 V C 1.117 177.168 176.094 -0.072 0.000 1.036 143 V CA -0.251 62.016 62.300 -0.055 0.000 0.880 143 V CB 0.792 32.582 31.823 -0.055 0.000 0.991 143 V HN 1.083 nan 8.190 nan 0.000 0.460 144 R N 5.704 126.169 120.500 -0.058 0.000 2.421 144 R HA 0.496 4.833 4.340 -0.004 0.000 0.305 144 R C -0.392 175.857 176.300 -0.085 0.000 1.039 144 R CA 0.204 56.265 56.100 -0.065 0.000 1.003 144 R CB -0.438 29.840 30.300 -0.037 0.000 0.959 144 R HN 0.744 nan 8.270 nan 0.000 0.427 145 L N 0.000 121.141 121.223 -0.137 0.000 2.949 145 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 145 L CA 0.000 54.742 54.840 -0.163 0.000 0.813 145 L CB 0.000 41.814 42.059 -0.408 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502