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 3dns_1_B DATA FIRST_RESID 2 DATA SEQUENCE LKGKYTKIEK VNGVEREYLI TDKYGITIGR IFIVDLNKDN RFCXFRXKIY DATA SEQUENCE KQGKSINTYI KEILSVFXEF LFKSNDINKV NIIVDEEVST QPFVELGFAF DATA SEQUENCE EGIINKSIIE KNVLKDEFLF GXDYKNYNS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.833 176.870 -0.061 0.000 1.165 2 L CA 0.000 54.767 54.840 -0.121 0.000 0.813 2 L CB 0.000 41.920 42.059 -0.231 0.000 0.961 3 K N 0.705 121.083 120.400 -0.037 0.000 2.397 3 K HA 0.873 5.192 4.320 -0.001 0.000 0.253 3 K C -0.195 176.391 176.600 -0.023 0.000 0.932 3 K CA -0.367 55.902 56.287 -0.031 0.000 0.795 3 K CB 2.245 34.724 32.500 -0.035 0.000 1.159 3 K HN 0.541 nan 8.250 nan 0.000 0.424 4 G N 1.577 110.362 108.800 -0.025 0.000 3.016 4 G HA2 0.190 4.150 3.960 -0.001 0.000 0.270 4 G HA3 0.190 4.150 3.960 -0.001 0.000 0.270 4 G C 0.279 175.112 174.900 -0.111 0.000 1.352 4 G CA -0.376 44.696 45.100 -0.046 0.000 1.060 4 G HN 0.542 nan 8.290 nan 0.000 0.538 5 K N -1.067 119.198 120.400 -0.226 0.000 2.034 5 K HA -0.154 4.166 4.320 -0.001 0.000 0.214 5 K C 1.747 178.101 176.600 -0.412 0.000 1.051 5 K CA 1.950 57.956 56.287 -0.468 0.000 0.931 5 K CB -0.286 31.639 32.500 -0.957 0.000 0.715 5 K HN 0.557 nan 8.250 nan 0.000 0.446 6 Y N -0.515 119.819 120.300 0.057 0.000 2.444 6 Y HA 0.093 4.643 4.550 0.000 0.000 0.252 6 Y C 0.949 176.862 175.900 0.021 0.000 1.091 6 Y CA -0.154 57.988 58.100 0.071 0.000 1.276 6 Y CB 0.489 39.120 38.460 0.285 0.000 1.170 6 Y HN 0.004 nan 8.280 nan 0.000 0.517 7 T N -0.650 113.991 114.554 0.145 0.000 2.901 7 T HA 0.724 5.074 4.350 -0.001 0.000 0.293 7 T C -0.974 173.741 174.700 0.024 0.000 1.084 7 T CA -0.947 61.206 62.100 0.088 0.000 1.008 7 T CB 3.151 72.094 68.868 0.126 0.000 1.170 7 T HN 0.147 nan 8.240 nan 0.000 0.509 8 K N 0.737 121.138 120.400 0.001 0.000 2.532 8 K HA 0.712 5.031 4.320 -0.001 0.000 0.265 8 K C -1.802 174.776 176.600 -0.036 0.000 0.948 8 K CA -1.166 55.108 56.287 -0.021 0.000 0.842 8 K CB 1.977 34.460 32.500 -0.029 0.000 1.392 8 K HN 0.644 nan 8.250 nan 0.000 0.436 9 I N 1.429 121.970 120.570 -0.049 0.000 2.468 9 I HA 0.280 4.450 4.170 -0.001 0.000 0.285 9 I C -1.152 174.953 176.117 -0.021 0.000 1.039 9 I CA -0.558 60.706 61.300 -0.060 0.000 1.074 9 I CB 2.088 40.028 38.000 -0.101 0.000 1.228 9 I HN 0.617 nan 8.210 nan 0.000 0.436 10 E N 5.423 125.629 120.200 0.011 0.000 2.191 10 E HA 0.304 4.653 4.350 -0.001 0.000 0.263 10 E C -0.834 175.762 176.600 -0.006 0.000 0.881 10 E CA -1.005 55.396 56.400 0.002 0.000 0.757 10 E CB 2.237 31.914 29.700 -0.039 0.000 1.147 10 E HN 0.332 nan 8.360 nan 0.000 0.414 11 K N 2.017 122.380 120.400 -0.062 0.000 2.491 11 K HA 0.001 4.321 4.320 -0.001 0.000 0.279 11 K C -0.511 175.908 176.600 -0.302 0.000 1.026 11 K CA -0.026 55.988 56.287 -0.455 0.000 1.070 11 K CB 0.417 32.701 32.500 -0.360 0.000 0.887 11 K HN 0.246 nan 8.250 nan 0.000 0.481 12 V N 5.036 124.743 119.914 -0.345 0.000 2.508 12 V HA -0.040 4.080 4.120 -0.001 0.000 0.281 12 V C 0.519 176.515 176.094 -0.163 0.000 1.041 12 V CA -0.528 61.648 62.300 -0.205 0.000 1.016 12 V CB 0.809 32.520 31.823 -0.187 0.000 0.984 12 V HN 0.795 nan 8.190 nan 0.000 0.478 13 N N 3.818 122.453 118.700 -0.108 0.000 2.441 13 N HA 0.269 5.008 4.740 -0.001 0.000 0.251 13 N C 1.221 176.694 175.510 -0.063 0.000 1.242 13 N CA 1.503 54.506 53.050 -0.078 0.000 0.898 13 N CB 0.900 39.354 38.487 -0.055 0.000 1.100 13 N HN 0.980 nan 8.380 nan 0.000 0.443 14 G N 0.383 109.152 108.800 -0.051 0.000 2.189 14 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.267 14 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.267 14 G C 0.012 174.893 174.900 -0.031 0.000 0.975 14 G CA 0.702 45.782 45.100 -0.034 0.000 0.644 14 G HN 0.754 nan 8.290 nan 0.000 0.537 15 V N 0.207 120.092 119.914 -0.049 0.000 2.919 15 V HA 0.749 4.869 4.120 -0.001 0.000 0.316 15 V C -0.508 175.551 176.094 -0.058 0.000 1.077 15 V CA -1.003 61.274 62.300 -0.039 0.000 0.977 15 V CB 1.885 33.684 31.823 -0.040 0.000 1.039 15 V HN 0.247 nan 8.190 nan 0.000 0.441 16 E N 3.474 123.656 120.200 -0.030 0.000 2.242 16 E HA 0.494 4.843 4.350 -0.001 0.000 0.275 16 E C -0.062 176.520 176.600 -0.030 0.000 1.002 16 E CA -0.562 55.819 56.400 -0.032 0.000 0.841 16 E CB 1.324 31.028 29.700 0.006 0.000 1.109 16 E HN 0.630 nan 8.360 nan 0.000 0.394 17 R N 0.432 120.900 120.500 -0.053 0.000 3.875 17 R HA -0.222 4.118 4.340 -0.001 0.000 0.321 17 R C 0.034 176.329 176.300 -0.008 0.000 1.196 17 R CA 1.116 57.230 56.100 0.024 0.000 0.868 17 R CB -1.131 29.236 30.300 0.112 0.000 1.333 17 R HN 0.609 nan 8.270 nan 0.000 0.522 18 E N 0.071 120.135 120.200 -0.226 0.000 2.238 18 E HA 0.465 4.815 4.350 -0.001 0.000 0.267 18 E C -1.307 174.977 176.600 -0.526 0.000 0.887 18 E CA -0.742 55.458 56.400 -0.333 0.000 0.769 18 E CB 1.110 30.629 29.700 -0.301 0.000 1.187 18 E HN 0.126 nan 8.360 nan 0.000 0.416 19 Y N 2.436 122.508 120.300 -0.380 0.000 2.425 19 Y HA 0.364 4.914 4.550 -0.001 0.000 0.344 19 Y C -0.536 175.157 175.900 -0.344 0.000 0.969 19 Y CA -1.039 56.873 58.100 -0.312 0.000 1.052 19 Y CB 1.729 39.993 38.460 -0.327 0.000 1.215 19 Y HN 0.450 nan 8.280 nan 0.000 0.451 20 L N 4.827 125.983 121.223 -0.111 0.000 2.275 20 L HA 0.565 4.905 4.340 -0.001 0.000 0.288 20 L C -0.949 175.860 176.870 -0.101 0.000 1.046 20 L CA -0.212 54.553 54.840 -0.124 0.000 0.805 20 L CB 0.353 42.358 42.059 -0.091 0.000 1.193 20 L HN 0.494 nan 8.230 nan 0.000 0.426 21 I N 4.871 125.367 120.570 -0.123 0.000 2.321 21 I HA 0.411 4.581 4.170 -0.001 0.000 0.291 21 I C 0.009 176.093 176.117 -0.056 0.000 0.998 21 I CA -0.126 61.115 61.300 -0.098 0.000 1.227 21 I CB 1.313 39.241 38.000 -0.120 0.000 1.368 21 I HN 0.575 nan 8.210 nan 0.000 0.466 22 T N 3.719 118.255 114.554 -0.031 0.000 2.901 22 T HA 0.367 4.716 4.350 -0.001 0.000 0.293 22 T C -0.828 173.872 174.700 -0.000 0.000 1.084 22 T CA -0.691 61.406 62.100 -0.006 0.000 1.008 22 T CB 1.976 70.842 68.868 -0.004 0.000 1.170 22 T HN 0.673 nan 8.240 nan 0.000 0.509 23 D N 0.310 120.716 120.400 0.010 0.000 2.487 23 D HA 0.395 5.035 4.640 -0.001 0.000 0.262 23 D C 0.845 177.139 176.300 -0.009 0.000 1.130 23 D CA -0.740 53.264 54.000 0.006 0.000 1.038 23 D CB 0.629 41.420 40.800 -0.016 0.000 1.142 23 D HN 0.020 nan 8.370 nan 0.000 0.575 24 K N -0.638 119.715 120.400 -0.077 0.000 2.362 24 K HA -0.062 4.258 4.320 -0.001 0.000 0.200 24 K C 1.460 177.944 176.600 -0.195 0.000 1.046 24 K CA 0.839 57.024 56.287 -0.170 0.000 0.952 24 K CB -0.611 31.729 32.500 -0.267 0.000 0.753 24 K HN 0.520 nan 8.250 nan 0.000 0.466 25 Y N -0.429 119.868 120.300 -0.005 0.000 2.546 25 Y HA 0.059 4.609 4.550 -0.000 0.000 0.287 25 Y C 1.498 177.391 175.900 -0.012 0.000 1.158 25 Y CA 0.400 58.494 58.100 -0.010 0.000 1.307 25 Y CB 0.436 38.882 38.460 -0.023 0.000 1.036 25 Y HN 0.267 nan 8.280 nan 0.000 0.532 26 G N 0.122 108.983 108.800 0.102 0.000 2.175 26 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.244 26 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.244 26 G C -0.017 174.917 174.900 0.058 0.000 0.982 26 G CA -0.289 44.846 45.100 0.059 0.000 0.641 26 G HN 0.109 nan 8.290 nan 0.000 0.527 27 I N 2.136 122.751 120.570 0.074 0.000 2.428 27 I HA 0.261 4.430 4.170 -0.001 0.000 0.289 27 I C 0.931 177.084 176.117 0.059 0.000 1.019 27 I CA 0.085 61.420 61.300 0.059 0.000 1.351 27 I CB 0.874 38.902 38.000 0.047 0.000 1.412 27 I HN -0.003 nan 8.210 nan 0.000 0.513 28 T N 7.566 122.172 114.554 0.087 0.000 2.799 28 T HA 0.290 4.640 4.350 -0.001 0.000 0.296 28 T C 1.630 176.417 174.700 0.145 0.000 0.947 28 T CA -0.035 62.130 62.100 0.109 0.000 1.141 28 T CB 0.897 69.873 68.868 0.179 0.000 0.891 28 T HN 0.349 nan 8.240 nan 0.000 0.533 29 I N 1.720 122.311 120.570 0.035 0.000 2.556 29 I HA 0.307 4.477 4.170 -0.001 0.000 0.251 29 I C 1.564 177.591 176.117 -0.149 0.000 1.105 29 I CA 0.418 61.722 61.300 0.008 0.000 1.436 29 I CB 0.057 38.051 38.000 -0.010 0.000 1.139 29 I HN 0.785 nan 8.210 nan 0.000 0.438 30 G N 0.172 108.824 108.800 -0.246 0.000 2.364 30 G HA2 0.503 4.463 3.960 -0.001 0.000 0.286 30 G HA3 0.503 4.463 3.960 -0.001 0.000 0.286 30 G C -1.362 173.368 174.900 -0.284 0.000 1.241 30 G CA -0.787 44.063 45.100 -0.416 0.000 0.887 30 G HN -0.035 nan 8.290 nan 0.000 0.484 31 R N -1.157 119.198 120.500 -0.241 0.000 2.774 31 R HA 0.642 4.982 4.340 -0.001 0.000 0.272 31 R C -1.225 174.894 176.300 -0.301 0.000 1.000 31 R CA -0.796 55.117 56.100 -0.312 0.000 0.906 31 R CB 2.494 32.537 30.300 -0.429 0.000 1.227 31 R HN 0.396 nan 8.270 nan 0.000 0.468 32 I N 2.048 122.352 120.570 -0.442 0.000 2.377 32 I HA 0.387 4.557 4.170 -0.001 0.000 0.293 32 I C -1.011 174.848 176.117 -0.429 0.000 0.987 32 I CA -0.518 60.573 61.300 -0.349 0.000 1.185 32 I CB 1.101 38.675 38.000 -0.710 0.000 1.341 32 I HN 0.368 nan 8.210 nan 0.000 0.455 33 F N 6.289 126.287 119.950 0.079 0.000 2.477 33 F HA 0.445 4.972 4.527 -0.000 0.000 0.335 33 F C 0.054 175.961 175.800 0.178 0.000 1.130 33 F CA -0.945 57.123 58.000 0.113 0.000 0.948 33 F CB 1.178 40.224 39.000 0.076 0.000 1.154 33 F HN 0.096 nan 8.300 nan 0.000 0.439 34 I N 4.098 124.861 120.570 0.321 0.000 2.471 34 I HA 0.045 4.214 4.170 -0.001 0.000 0.286 34 I C 0.832 177.095 176.117 0.243 0.000 1.079 34 I CA 0.204 61.680 61.300 0.292 0.000 1.398 34 I CB 0.971 39.122 38.000 0.251 0.000 1.403 34 I HN 0.543 nan 8.210 nan 0.000 0.530 35 V N 4.434 124.477 119.914 0.215 0.000 2.922 35 V HA 0.096 4.216 4.120 -0.001 0.000 0.242 35 V C 0.274 176.448 176.094 0.133 0.000 1.094 35 V CA 0.976 63.370 62.300 0.156 0.000 1.106 35 V CB -0.009 31.894 31.823 0.134 0.000 0.799 35 V HN 0.766 nan 8.190 nan 0.000 0.474 36 D N -0.074 120.402 120.400 0.127 0.000 2.890 36 D HA 0.472 5.112 4.640 -0.001 0.000 0.233 36 D C -1.642 174.709 176.300 0.085 0.000 1.306 36 D CA -0.202 53.885 54.000 0.145 0.000 0.929 36 D CB 1.935 42.892 40.800 0.260 0.000 1.512 36 D HN 0.037 nan 8.370 nan 0.000 0.568 37 L N 4.067 125.352 121.223 0.103 0.000 2.381 37 L HA 0.656 4.995 4.340 -0.001 0.000 0.274 37 L C -1.713 175.225 176.870 0.113 0.000 0.988 37 L CA -0.399 54.482 54.840 0.068 0.000 0.824 37 L CB 1.608 43.698 42.059 0.052 0.000 1.263 37 L HN 0.370 nan 8.230 nan 0.000 0.410 38 N N 4.043 122.831 118.700 0.147 0.000 2.549 38 N HA 0.253 4.993 4.740 -0.001 0.000 0.281 38 N C 0.017 175.590 175.510 0.106 0.000 1.084 38 N CA -0.372 52.764 53.050 0.143 0.000 0.862 38 N CB 1.452 40.056 38.487 0.196 0.000 1.333 38 N HN 0.554 nan 8.380 nan 0.000 0.523 39 K N 1.541 121.976 120.400 0.058 0.000 2.155 39 K HA -0.009 4.311 4.320 -0.001 0.000 0.203 39 K C 0.432 177.052 176.600 0.034 0.000 1.052 39 K CA 0.913 57.218 56.287 0.030 0.000 0.948 39 K CB 0.292 32.798 32.500 0.009 0.000 0.728 39 K HN 0.543 nan 8.250 nan 0.000 0.448 40 D N 0.909 121.334 120.400 0.040 0.000 2.183 40 D HA -0.083 4.556 4.640 -0.001 0.000 0.203 40 D C 1.154 177.481 176.300 0.045 0.000 0.969 40 D CA 0.781 54.802 54.000 0.034 0.000 0.842 40 D CB -0.044 40.773 40.800 0.028 0.000 0.957 40 D HN 0.135 nan 8.370 nan 0.000 0.484 41 N N 0.542 119.286 118.700 0.073 0.000 2.336 41 N HA 0.043 4.783 4.740 -0.001 0.000 0.189 41 N C -0.202 175.392 175.510 0.139 0.000 1.113 41 N CA -0.006 53.098 53.050 0.091 0.000 0.858 41 N CB 0.393 38.931 38.487 0.086 0.000 0.970 41 N HN 0.135 nan 8.380 nan 0.000 0.471 42 R N 0.039 120.608 120.500 0.115 0.000 3.264 42 R HA -0.205 4.134 4.340 -0.001 0.000 0.251 42 R C -0.953 175.447 176.300 0.167 0.000 0.971 42 R CA 0.370 56.525 56.100 0.092 0.000 0.658 42 R CB -2.352 27.984 30.300 0.059 0.000 1.095 42 R HN 0.182 nan 8.270 nan 0.000 0.443 43 F N -0.048 119.912 119.950 0.018 0.000 2.529 43 F HA 0.626 5.152 4.527 -0.001 0.000 0.320 43 F C -0.246 175.577 175.800 0.038 0.000 1.118 43 F CA -1.002 57.020 58.000 0.037 0.000 0.915 43 F CB 1.476 40.503 39.000 0.045 0.000 1.161 43 F HN 0.189 nan 8.300 nan 0.000 0.445 50 I N 3.122 123.673 120.570 -0.032 0.000 2.406 50 I HA 0.281 4.450 4.170 -0.001 0.000 0.290 50 I C -0.033 176.096 176.117 0.019 0.000 0.999 50 I CA -0.915 60.357 61.300 -0.048 0.000 1.124 50 I CB 0.545 38.561 38.000 0.026 0.000 1.289 50 I HN 0.488 nan 8.210 nan 0.000 0.441 51 Y N 4.009 124.331 120.300 0.037 0.000 2.683 51 Y HA -0.071 4.479 4.550 -0.000 0.000 0.340 51 Y C 1.251 177.165 175.900 0.024 0.000 1.245 51 Y CA 0.104 58.220 58.100 0.027 0.000 1.485 51 Y CB 0.225 38.696 38.460 0.019 0.000 1.328 51 Y HN 0.427 nan 8.280 nan 0.000 0.603 52 K N 3.747 124.268 120.400 0.202 0.000 2.436 52 K HA -0.018 4.301 4.320 -0.001 0.000 0.282 52 K C -0.625 176.029 176.600 0.090 0.000 1.044 52 K CA -0.327 56.026 56.287 0.109 0.000 1.028 52 K CB 0.273 32.816 32.500 0.071 0.000 0.919 52 K HN 0.545 nan 8.250 nan 0.000 0.474 53 Q N 2.758 122.606 119.800 0.080 0.000 2.257 53 Q HA 0.150 4.490 4.340 -0.001 0.000 0.255 53 Q C 0.881 176.911 176.000 0.049 0.000 0.920 53 Q CA -0.123 55.720 55.803 0.067 0.000 0.927 53 Q CB 1.915 30.697 28.738 0.073 0.000 1.229 53 Q HN 0.951 nan 8.270 nan 0.000 0.433 54 G N 2.217 111.038 108.800 0.035 0.000 2.511 54 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.217 54 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.217 54 G C 0.398 175.316 174.900 0.029 0.000 1.133 54 G CA 0.456 45.572 45.100 0.026 0.000 0.792 54 G HN 0.324 nan 8.290 nan 0.000 0.539 55 K N -0.416 120.005 120.400 0.036 0.000 2.395 55 K HA 0.503 4.823 4.320 -0.001 0.000 0.245 55 K C -0.622 176.012 176.600 0.056 0.000 1.017 55 K CA -0.645 55.666 56.287 0.041 0.000 0.852 55 K CB 2.007 34.530 32.500 0.038 0.000 1.311 55 K HN -0.008 nan 8.250 nan 0.000 0.452 56 S N 1.304 117.037 115.700 0.056 0.000 2.531 56 S HA 0.172 4.641 4.470 -0.001 0.000 0.279 56 S C 0.494 175.150 174.600 0.093 0.000 1.305 56 S CA -0.582 57.656 58.200 0.062 0.000 1.058 56 S CB -0.120 63.106 63.200 0.043 0.000 0.899 56 S HN 0.571 nan 8.310 nan 0.000 0.493 57 I N 2.673 123.310 120.570 0.113 0.000 3.569 57 I HA 0.461 4.631 4.170 -0.001 0.000 0.334 57 I C 1.026 177.215 176.117 0.121 0.000 1.570 57 I CA -0.559 60.872 61.300 0.219 0.000 1.082 57 I CB -0.231 37.913 38.000 0.239 0.000 1.323 57 I HN 0.567 nan 8.210 nan 0.000 0.489 58 N N 2.078 120.790 118.700 0.020 0.000 2.061 58 N HA -0.203 4.536 4.740 -0.001 0.000 0.193 58 N C 1.575 177.026 175.510 -0.098 0.000 1.030 58 N CA 2.723 55.753 53.050 -0.033 0.000 0.856 58 N CB -0.134 38.332 38.487 -0.035 0.000 1.023 58 N HN 0.411 nan 8.380 nan 0.000 0.424 59 T N -0.669 113.755 114.554 -0.217 0.000 2.720 59 T HA -0.142 4.208 4.350 -0.001 0.000 0.268 59 T C 1.379 175.899 174.700 -0.301 0.000 1.037 59 T CA 1.596 63.499 62.100 -0.328 0.000 1.144 59 T CB -0.520 68.001 68.868 -0.578 0.000 0.864 59 T HN 0.370 nan 8.240 nan 0.000 0.444 60 Y N 0.505 120.804 120.300 -0.001 0.000 2.263 60 Y HA 0.045 4.595 4.550 -0.001 0.000 0.292 60 Y C 2.398 178.307 175.900 0.015 0.000 1.130 60 Y CA 0.149 58.268 58.100 0.032 0.000 1.179 60 Y CB -0.269 38.196 38.460 0.009 0.000 0.998 60 Y HN 0.126 nan 8.280 nan 0.000 0.532 61 I N 0.647 121.271 120.570 0.090 0.000 2.315 61 I HA -0.230 3.940 4.170 -0.001 0.000 0.248 61 I C 1.938 178.019 176.117 -0.061 0.000 1.117 61 I CA 1.453 62.751 61.300 -0.004 0.000 1.404 61 I CB -0.952 37.010 38.000 -0.063 0.000 1.071 61 I HN 0.267 nan 8.210 nan 0.000 0.419 62 K N 0.515 120.879 120.400 -0.060 0.000 2.057 62 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 62 K C 2.020 178.633 176.600 0.023 0.000 1.050 62 K CA 1.355 57.614 56.287 -0.046 0.000 0.935 62 K CB -0.146 32.325 32.500 -0.047 0.000 0.715 62 K HN 0.315 nan 8.250 nan 0.000 0.439 63 E N 1.236 121.466 120.200 0.051 0.000 2.058 63 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 63 E C 1.967 178.622 176.600 0.092 0.000 0.997 63 E CA 1.233 57.685 56.400 0.088 0.000 0.801 63 E CB -0.056 29.730 29.700 0.144 0.000 0.746 63 E HN 0.226 nan 8.360 nan 0.000 0.450 64 I N 0.815 121.433 120.570 0.080 0.000 2.163 64 I HA -0.318 3.852 4.170 -0.001 0.000 0.243 64 I C 2.483 178.656 176.117 0.094 0.000 1.085 64 I CA 1.019 62.354 61.300 0.059 0.000 1.347 64 I CB -0.229 37.780 38.000 0.015 0.000 1.044 64 I HN 0.213 nan 8.210 nan 0.000 0.408 65 L N -0.139 121.132 121.223 0.080 0.000 2.042 65 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 65 L C 2.675 179.717 176.870 0.287 0.000 1.076 65 L CA 1.471 56.419 54.840 0.181 0.000 0.749 65 L CB -0.615 41.489 42.059 0.076 0.000 0.893 65 L HN 0.226 nan 8.230 nan 0.000 0.432 66 S N -0.622 115.207 115.700 0.216 0.000 2.368 66 S HA -0.141 4.329 4.470 -0.001 0.000 0.224 66 S C 2.056 176.797 174.600 0.236 0.000 1.029 66 S CA 1.167 59.510 58.200 0.238 0.000 0.988 66 S CB -0.352 62.941 63.200 0.155 0.000 0.838 66 S HN 0.154 nan 8.310 nan 0.000 0.462 67 V N 1.229 121.249 119.914 0.176 0.000 2.252 67 V HA -0.138 3.981 4.120 -0.001 0.000 0.249 67 V C 1.368 177.570 176.094 0.179 0.000 1.056 67 V CA 1.354 63.742 62.300 0.147 0.000 1.022 67 V CB -0.643 31.235 31.823 0.093 0.000 0.641 67 V HN 0.382 nan 8.190 nan 0.000 0.445 71 F N 2.905 122.730 119.950 -0.208 0.000 2.126 71 F HA 0.006 4.533 4.527 -0.001 0.000 0.299 71 F C 2.078 177.644 175.800 -0.389 0.000 1.096 71 F CA 1.768 59.584 58.000 -0.306 0.000 1.255 71 F CB -0.204 38.529 39.000 -0.445 0.000 0.997 71 F HN 0.061 nan 8.300 nan 0.000 0.479 72 L N -1.601 119.248 121.223 -0.624 0.000 2.095 72 L HA -0.144 4.196 4.340 -0.001 0.000 0.204 72 L C 2.354 178.889 176.870 -0.558 0.000 1.080 72 L CA 0.842 55.233 54.840 -0.748 0.000 0.759 72 L CB -0.768 40.822 42.059 -0.782 0.000 0.914 72 L HN 0.056 nan 8.230 nan 0.000 0.439 73 F N 0.401 120.145 119.950 -0.343 0.000 2.187 73 F HA -0.077 4.449 4.527 -0.001 0.000 0.295 73 F C 2.371 178.051 175.800 -0.200 0.000 1.091 73 F CA 0.982 58.821 58.000 -0.269 0.000 1.308 73 F CB -0.282 38.468 39.000 -0.416 0.000 1.030 73 F HN -0.089 nan 8.300 nan 0.000 0.487 74 K N -0.801 119.606 120.400 0.011 0.000 2.284 74 K HA 0.210 4.530 4.320 -0.001 0.000 0.198 74 K C 1.316 177.877 176.600 -0.066 0.000 1.048 74 K CA 0.634 56.935 56.287 0.024 0.000 0.987 74 K CB -0.240 32.320 32.500 0.099 0.000 0.800 74 K HN 0.091 nan 8.250 nan 0.000 0.486 75 S N 0.561 116.155 115.700 -0.176 0.000 2.666 75 S HA 0.170 4.639 4.470 -0.001 0.000 0.239 75 S C 0.416 174.806 174.600 -0.351 0.000 1.031 75 S CA -0.302 57.766 58.200 -0.220 0.000 1.015 75 S CB 0.238 63.343 63.200 -0.158 0.000 0.981 75 S HN 0.266 nan 8.310 nan 0.000 0.547 76 N N 1.275 119.733 118.700 -0.403 0.000 2.143 76 N HA 0.139 4.878 4.740 -0.001 0.000 0.229 76 N C -0.629 174.734 175.510 -0.245 0.000 1.294 76 N CA 0.039 52.864 53.050 -0.376 0.000 0.883 76 N CB 0.666 38.818 38.487 -0.559 0.000 1.148 76 N HN 0.062 nan 8.380 nan 0.000 0.511 77 D N 0.545 120.828 120.400 -0.194 0.000 2.837 77 D HA -0.174 4.466 4.640 -0.001 0.000 0.230 77 D C -0.779 175.457 176.300 -0.108 0.000 1.152 77 D CA 0.499 54.415 54.000 -0.140 0.000 0.736 77 D CB -0.826 39.906 40.800 -0.114 0.000 1.084 77 D HN 0.133 nan 8.370 nan 0.000 0.429 78 I N 0.641 121.138 120.570 -0.123 0.000 2.519 78 I HA 0.163 4.333 4.170 -0.001 0.000 0.287 78 I C 1.729 177.907 176.117 0.101 0.000 1.047 78 I CA 0.021 61.273 61.300 -0.080 0.000 1.381 78 I CB 1.190 39.038 38.000 -0.253 0.000 1.417 78 I HN 0.084 nan 8.210 nan 0.000 0.540 79 N N 3.613 122.404 118.700 0.151 0.000 2.415 79 N HA -0.016 4.723 4.740 -0.001 0.000 0.174 79 N C -0.014 175.739 175.510 0.404 0.000 1.048 79 N CA 0.687 53.900 53.050 0.271 0.000 0.895 79 N CB 0.450 39.039 38.487 0.170 0.000 1.036 79 N HN 0.486 nan 8.380 nan 0.000 0.449 80 K N 0.141 120.732 120.400 0.319 0.000 2.507 80 K HA 0.471 4.791 4.320 -0.001 0.000 0.251 80 K C -1.891 174.811 176.600 0.171 0.000 0.943 80 K CA -0.653 55.842 56.287 0.347 0.000 0.794 80 K CB 1.737 34.490 32.500 0.421 0.000 1.188 80 K HN -0.190 nan 8.250 nan 0.000 0.428 81 V N 3.880 123.898 119.914 0.173 0.000 2.555 81 V HA 0.535 4.654 4.120 -0.001 0.000 0.302 81 V C -0.710 175.453 176.094 0.115 0.000 1.038 81 V CA -0.916 61.399 62.300 0.024 0.000 0.887 81 V CB 1.860 33.685 31.823 0.002 0.000 0.991 81 V HN 0.847 nan 8.190 nan 0.000 0.434 82 N N 3.075 121.744 118.700 -0.053 0.000 2.269 82 N HA 0.753 5.492 4.740 -0.001 0.000 0.304 82 N C -1.313 174.026 175.510 -0.285 0.000 1.072 82 N CA -0.557 52.478 53.050 -0.025 0.000 0.802 82 N CB 2.212 40.754 38.487 0.092 0.000 1.348 82 N HN 0.575 nan 8.380 nan 0.000 0.484 83 I N 2.104 122.508 120.570 -0.277 0.000 2.498 83 I HA 0.451 4.620 4.170 -0.001 0.000 0.290 83 I C -0.813 175.127 176.117 -0.294 0.000 1.032 83 I CA -0.657 60.330 61.300 -0.521 0.000 1.073 83 I CB 1.766 39.468 38.000 -0.498 0.000 1.251 83 I HN 0.298 nan 8.210 nan 0.000 0.426 84 I N 6.730 127.156 120.570 -0.241 0.000 2.354 84 I HA 0.480 4.649 4.170 -0.001 0.000 0.292 84 I C -0.411 175.641 176.117 -0.108 0.000 0.989 84 I CA -0.889 60.325 61.300 -0.143 0.000 1.188 84 I CB 1.810 39.764 38.000 -0.077 0.000 1.342 84 I HN 0.314 nan 8.210 nan 0.000 0.457 85 V N 1.735 121.571 119.914 -0.130 0.000 2.760 85 V HA 0.477 4.597 4.120 -0.001 0.000 0.309 85 V C -0.400 175.571 176.094 -0.205 0.000 1.077 85 V CA -0.909 61.331 62.300 -0.101 0.000 0.910 85 V CB 1.812 33.613 31.823 -0.037 0.000 1.008 85 V HN 0.675 nan 8.190 nan 0.000 0.424 86 D N 3.117 123.415 120.400 -0.171 0.000 2.548 86 D HA -0.074 4.566 4.640 -0.001 0.000 0.231 86 D C 1.456 177.501 176.300 -0.425 0.000 1.142 86 D CA 1.064 54.920 54.000 -0.241 0.000 0.866 86 D CB 1.363 42.090 40.800 -0.121 0.000 1.190 86 D HN 0.966 nan 8.370 nan 0.000 0.469 87 E N 2.327 122.144 120.200 -0.638 0.000 2.209 87 E HA -0.232 4.118 4.350 -0.001 0.000 0.196 87 E C 0.873 177.306 176.600 -0.278 0.000 0.993 87 E CA 1.127 56.996 56.400 -0.886 0.000 0.819 87 E CB -0.185 29.169 29.700 -0.577 0.000 0.745 87 E HN 0.607 nan 8.360 nan 0.000 0.477 88 E N 0.989 121.106 120.200 -0.139 0.000 2.482 88 E HA 0.022 4.372 4.350 -0.001 0.000 0.196 88 E C -0.070 176.552 176.600 0.036 0.000 1.047 88 E CA 0.058 56.450 56.400 -0.013 0.000 0.869 88 E CB 0.448 30.145 29.700 -0.005 0.000 0.836 88 E HN 0.084 nan 8.360 nan 0.000 0.520 89 V N 2.000 121.930 119.914 0.026 0.000 2.508 89 V HA -0.016 4.103 4.120 -0.001 0.000 0.281 89 V C 0.502 176.717 176.094 0.202 0.000 1.041 89 V CA -0.196 62.169 62.300 0.109 0.000 1.016 89 V CB 1.350 33.245 31.823 0.119 0.000 0.984 89 V HN 0.064 nan 8.190 nan 0.000 0.478 90 S N 3.529 119.341 115.700 0.186 0.000 2.549 90 S HA -0.022 4.448 4.470 -0.001 0.000 0.286 90 S C 1.436 176.203 174.600 0.278 0.000 1.314 90 S CA 0.499 58.824 58.200 0.209 0.000 1.062 90 S CB 0.940 64.222 63.200 0.138 0.000 0.865 90 S HN 0.989 nan 8.310 nan 0.000 0.498 91 T N 3.202 117.946 114.554 0.317 0.000 3.085 91 T HA -0.028 4.321 4.350 -0.001 0.000 0.263 91 T C 1.681 176.499 174.700 0.196 0.000 1.127 91 T CA 1.336 63.636 62.100 0.333 0.000 1.103 91 T CB -0.347 68.736 68.868 0.360 0.000 0.921 91 T HN 0.792 nan 8.240 nan 0.000 0.510 92 Q N 0.796 120.678 119.800 0.137 0.000 2.077 92 Q HA -0.103 4.237 4.340 -0.001 0.000 0.206 92 Q C -0.843 175.159 176.000 0.004 0.000 0.989 92 Q CA 1.924 57.770 55.803 0.072 0.000 0.853 92 Q CB -0.627 28.145 28.738 0.056 0.000 0.907 92 Q HN 0.436 nan 8.270 nan 0.000 0.418 93 P HA -0.133 nan 4.420 nan 0.000 0.217 93 P C 0.581 177.694 177.300 -0.311 0.000 1.150 93 P CA 1.253 64.212 63.100 -0.235 0.000 0.832 93 P CB -0.180 31.281 31.700 -0.397 0.000 0.787 94 F N -0.939 118.838 119.950 -0.288 0.000 2.146 94 F HA -0.127 4.399 4.527 -0.000 0.000 0.298 94 F C 2.367 178.148 175.800 -0.031 0.000 1.096 94 F CA 1.100 58.845 58.000 -0.426 0.000 1.275 94 F CB -1.499 36.560 39.000 -1.568 0.000 1.008 94 F HN -0.285 nan 8.300 nan 0.000 0.480 95 V N -0.242 119.745 119.914 0.121 0.000 2.453 95 V HA -0.208 3.911 4.120 -0.001 0.000 0.247 95 V C 2.117 178.284 176.094 0.123 0.000 1.048 95 V CA 1.721 64.124 62.300 0.172 0.000 1.049 95 V CB -0.502 31.424 31.823 0.171 0.000 0.672 95 V HN 0.315 nan 8.190 nan 0.000 0.457 96 E N 0.028 120.274 120.200 0.076 0.000 2.106 96 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 96 E C 2.046 178.675 176.600 0.047 0.000 0.984 96 E CA 0.982 57.409 56.400 0.045 0.000 0.806 96 E CB -0.104 29.605 29.700 0.014 0.000 0.750 96 E HN 0.501 nan 8.360 nan 0.000 0.458 97 L N -0.390 120.885 121.223 0.086 0.000 2.552 97 L HA 0.064 4.404 4.340 -0.001 0.000 0.227 97 L C 1.288 178.158 176.870 0.001 0.000 1.146 97 L CA 0.457 55.338 54.840 0.068 0.000 0.858 97 L CB -0.039 42.120 42.059 0.167 0.000 0.969 97 L HN 0.285 nan 8.230 nan 0.000 0.451 98 G N -0.512 108.334 108.800 0.077 0.000 2.132 98 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.228 98 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.228 98 G C 0.104 175.042 174.900 0.064 0.000 1.000 98 G CA -0.573 44.554 45.100 0.044 0.000 0.693 98 G HN 0.133 nan 8.290 nan 0.000 0.515 99 F N 1.290 121.319 119.950 0.133 0.000 2.563 99 F HA 0.480 5.007 4.527 -0.000 0.000 0.363 99 F C 1.247 177.203 175.800 0.259 0.000 1.123 99 F CA 0.605 58.731 58.000 0.210 0.000 1.307 99 F CB 0.806 39.944 39.000 0.229 0.000 1.115 99 F HN 0.374 nan 8.300 nan 0.000 0.592 100 A N 4.755 127.832 122.820 0.428 0.000 2.401 100 A HA 0.219 4.539 4.320 -0.001 0.000 0.259 100 A C -0.673 177.181 177.584 0.450 0.000 1.103 100 A CA -0.391 51.866 52.037 0.367 0.000 0.789 100 A CB -0.171 18.978 19.000 0.249 0.000 1.035 100 A HN 0.737 nan 8.150 nan 0.000 0.491 101 F N 2.068 122.139 119.950 0.201 0.000 2.423 101 F HA 0.189 4.715 4.527 -0.001 0.000 0.356 101 F C 1.086 176.825 175.800 -0.102 0.000 1.170 101 F CA -0.130 57.833 58.000 -0.061 0.000 1.163 101 F CB 0.419 39.361 39.000 -0.096 0.000 1.318 101 F HN 0.872 nan 8.300 nan 0.000 0.569 102 E N 3.087 123.384 120.200 0.162 0.000 2.340 102 E HA 0.215 4.565 4.350 -0.001 0.000 0.194 102 E C 0.891 177.550 176.600 0.097 0.000 0.996 102 E CA 0.096 56.568 56.400 0.120 0.000 0.869 102 E CB 0.566 30.324 29.700 0.098 0.000 0.835 102 E HN 0.763 nan 8.360 nan 0.000 0.493 103 G N 0.472 109.346 108.800 0.124 0.000 2.451 103 G HA2 0.444 4.404 3.960 -0.001 0.000 0.292 103 G HA3 0.444 4.404 3.960 -0.001 0.000 0.292 103 G C -1.704 173.303 174.900 0.177 0.000 1.427 103 G CA -0.908 44.253 45.100 0.102 0.000 0.792 103 G HN -0.015 nan 8.290 nan 0.000 0.498 104 I N 0.968 121.627 120.570 0.147 0.000 2.410 104 I HA 0.360 4.529 4.170 -0.001 0.000 0.286 104 I C -0.245 175.934 176.117 0.103 0.000 1.009 104 I CA -0.679 60.747 61.300 0.210 0.000 1.111 104 I CB 1.941 40.081 38.000 0.233 0.000 1.262 104 I HN 0.251 nan 8.210 nan 0.000 0.443 105 I N 5.969 126.583 120.570 0.074 0.000 2.308 105 I HA 0.132 4.302 4.170 -0.001 0.000 0.293 105 I C 0.017 176.148 176.117 0.023 0.000 1.078 105 I CA -0.225 61.092 61.300 0.028 0.000 1.292 105 I CB -0.125 37.875 38.000 0.001 0.000 1.423 105 I HN 0.572 nan 8.210 nan 0.000 0.493 106 N N 6.905 125.620 118.700 0.024 0.000 2.497 106 N HA 0.090 4.829 4.740 -0.001 0.000 0.268 106 N C -0.181 175.330 175.510 0.001 0.000 1.171 106 N CA -0.302 52.759 53.050 0.019 0.000 0.948 106 N CB 0.318 38.817 38.487 0.019 0.000 1.069 106 N HN 0.384 nan 8.380 nan 0.000 0.460 107 K N -0.248 120.149 120.400 -0.006 0.000 3.071 107 K HA -0.211 4.108 4.320 -0.001 0.000 0.262 107 K C 0.156 176.745 176.600 -0.019 0.000 0.977 107 K CA 0.732 57.011 56.287 -0.013 0.000 0.721 107 K CB -1.669 30.827 32.500 -0.006 0.000 1.293 107 K HN 0.708 nan 8.250 nan 0.000 0.475 108 S N -0.842 114.842 115.700 -0.028 0.000 2.593 108 S HA 0.185 4.655 4.470 -0.001 0.000 0.217 108 S C 0.628 175.204 174.600 -0.041 0.000 0.966 108 S CA -0.231 57.950 58.200 -0.032 0.000 0.914 108 S CB 0.136 63.316 63.200 -0.033 0.000 0.776 108 S HN 0.351 nan 8.310 nan 0.000 0.523 109 I N 1.283 121.826 120.570 -0.044 0.000 2.545 109 I HA 0.508 4.678 4.170 -0.001 0.000 0.292 109 I C -1.042 175.054 176.117 -0.034 0.000 1.040 109 I CA -1.053 60.219 61.300 -0.046 0.000 1.068 109 I CB 2.213 40.179 38.000 -0.058 0.000 1.251 109 I HN 0.068 nan 8.210 nan 0.000 0.424 110 I N 5.061 125.613 120.570 -0.030 0.000 2.410 110 I HA 0.362 4.532 4.170 -0.001 0.000 0.286 110 I C -0.578 175.527 176.117 -0.020 0.000 1.009 110 I CA -0.284 61.002 61.300 -0.022 0.000 1.111 110 I CB 1.714 39.703 38.000 -0.018 0.000 1.262 110 I HN 0.553 nan 8.210 nan 0.000 0.443 111 E N 5.983 126.173 120.200 -0.016 0.000 2.218 111 E HA 0.342 4.692 4.350 -0.001 0.000 0.263 111 E C -0.642 175.954 176.600 -0.007 0.000 0.879 111 E CA -0.660 55.733 56.400 -0.011 0.000 0.762 111 E CB 0.844 30.538 29.700 -0.010 0.000 1.166 111 E HN 0.222 nan 8.360 nan 0.000 0.415 112 K N 3.417 123.814 120.400 -0.005 0.000 3.003 112 K HA -0.299 4.020 4.320 -0.001 0.000 0.257 112 K C -0.412 176.185 176.600 -0.004 0.000 0.958 112 K CA 1.063 57.348 56.287 -0.004 0.000 0.707 112 K CB -1.603 30.896 32.500 -0.002 0.000 1.279 112 K HN 0.891 nan 8.250 nan 0.000 0.479 113 N N -2.452 116.244 118.700 -0.006 0.000 2.901 113 N HA -0.182 4.557 4.740 -0.001 0.000 0.248 113 N C -0.484 175.023 175.510 -0.005 0.000 1.044 113 N CA 1.115 54.162 53.050 -0.006 0.000 0.847 113 N CB -0.779 37.705 38.487 -0.004 0.000 1.127 113 N HN 0.242 nan 8.380 nan 0.000 0.562 114 V N 0.973 120.884 119.914 -0.006 0.000 2.823 114 V HA 0.571 4.691 4.120 -0.001 0.000 0.312 114 V C -0.217 175.871 176.094 -0.010 0.000 1.072 114 V CA -0.782 61.514 62.300 -0.006 0.000 0.937 114 V CB 2.226 34.047 31.823 -0.004 0.000 1.013 114 V HN 0.104 nan 8.190 nan 0.000 0.430 115 L N 5.773 126.990 121.223 -0.009 0.000 2.331 115 L HA 0.505 4.845 4.340 -0.001 0.000 0.278 115 L C -0.024 176.835 176.870 -0.018 0.000 1.106 115 L CA -0.043 54.789 54.840 -0.014 0.000 0.824 115 L CB 0.844 42.897 42.059 -0.010 0.000 1.142 115 L HN 0.587 nan 8.230 nan 0.000 0.443 116 K N 1.904 122.286 120.400 -0.030 0.000 2.340 116 K HA 0.482 4.802 4.320 -0.001 0.000 0.244 116 K C -1.312 175.252 176.600 -0.061 0.000 0.973 116 K CA -1.049 55.210 56.287 -0.046 0.000 0.828 116 K CB 1.861 34.325 32.500 -0.061 0.000 1.226 116 K HN 0.366 nan 8.250 nan 0.000 0.437 117 D N 1.383 121.735 120.400 -0.080 0.000 2.388 117 D HA 0.245 4.884 4.640 -0.001 0.000 0.254 117 D C -0.490 175.695 176.300 -0.192 0.000 1.111 117 D CA -0.257 53.694 54.000 -0.083 0.000 0.993 117 D CB 1.071 41.863 40.800 -0.013 0.000 1.118 117 D HN 0.354 nan 8.370 nan 0.000 0.502 118 E N -0.323 119.781 120.200 -0.160 0.000 2.256 118 E HA 0.364 4.714 4.350 -0.001 0.000 0.267 118 E C -0.803 175.712 176.600 -0.142 0.000 0.892 118 E CA -0.740 55.515 56.400 -0.241 0.000 0.775 118 E CB 1.461 31.078 29.700 -0.138 0.000 1.207 118 E HN 0.136 nan 8.360 nan 0.000 0.420 119 F N 1.399 121.242 119.950 -0.179 0.000 2.397 119 F HA 0.388 4.914 4.527 -0.001 0.000 0.331 119 F C 0.025 175.509 175.800 -0.526 0.000 1.090 119 F CA -1.134 56.624 58.000 -0.403 0.000 1.065 119 F CB 0.480 39.055 39.000 -0.709 0.000 1.184 119 F HN 0.220 nan 8.300 nan 0.000 0.499 120 L N 3.642 124.620 121.223 -0.409 0.000 2.319 120 L HA 0.591 4.931 4.340 -0.001 0.000 0.281 120 L C -1.600 174.928 176.870 -0.570 0.000 1.005 120 L CA -0.246 54.388 54.840 -0.343 0.000 0.828 120 L CB 0.246 42.236 42.059 -0.114 0.000 1.227 120 L HN 0.343 nan 8.230 nan 0.000 0.415 121 F N 2.818 122.575 119.950 -0.321 0.000 2.492 121 F HA 0.873 5.400 4.527 -0.000 0.000 0.327 121 F C 0.874 176.686 175.800 0.019 0.000 1.079 121 F CA -0.205 57.645 58.000 -0.250 0.000 0.967 121 F CB 2.235 40.882 39.000 -0.588 0.000 1.169 121 F HN 0.559 nan 8.300 nan 0.000 0.472 125 Y N 0.752 120.979 120.300 -0.122 0.000 2.165 125 Y HA -0.154 4.395 4.550 -0.001 0.000 0.286 125 Y C 2.404 178.157 175.900 -0.245 0.000 1.155 125 Y CA 2.487 60.320 58.100 -0.445 0.000 1.164 125 Y CB 0.146 38.507 38.460 -0.165 0.000 0.978 125 Y HN 0.520 nan 8.280 nan 0.000 0.513 126 K N 0.270 120.595 120.400 -0.124 0.000 2.063 126 K HA -0.279 4.041 4.320 -0.001 0.000 0.208 126 K C 2.084 178.559 176.600 -0.208 0.000 1.048 126 K CA 1.772 57.967 56.287 -0.155 0.000 0.928 126 K CB -0.369 32.116 32.500 -0.025 0.000 0.713 126 K HN 0.303 nan 8.250 nan 0.000 0.442 127 N N 0.237 118.843 118.700 -0.158 0.000 2.106 127 N HA -0.229 4.511 4.740 -0.001 0.000 0.188 127 N C 1.760 177.122 175.510 -0.246 0.000 1.029 127 N CA 1.547 54.506 53.050 -0.152 0.000 0.848 127 N CB -0.527 37.916 38.487 -0.074 0.000 1.007 127 N HN 0.339 nan 8.380 nan 0.000 0.423 128 Y N 0.842 120.851 120.300 -0.486 0.000 2.165 128 Y HA -0.151 4.399 4.550 -0.001 0.000 0.286 128 Y C 2.090 177.687 175.900 -0.505 0.000 1.155 128 Y CA 2.127 59.890 58.100 -0.562 0.000 1.164 128 Y CB -0.571 37.263 38.460 -1.043 0.000 0.978 128 Y HN 0.157 nan 8.280 nan 0.000 0.513 129 N N 0.065 118.391 118.700 -0.623 0.000 2.415 129 N HA -0.026 4.714 4.740 -0.001 0.000 0.176 129 N C 0.725 175.998 175.510 -0.397 0.000 1.042 129 N CA 0.650 53.339 53.050 -0.601 0.000 0.902 129 N CB -0.271 37.734 38.487 -0.804 0.000 0.986 129 N HN 0.418 nan 8.380 nan 0.000 0.447 130 S N 0.000 115.506 115.700 -0.323 0.000 2.498 130 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 130 S CA 0.000 58.068 58.200 -0.220 0.000 1.107 130 S CB 0.000 63.100 63.200 -0.166 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517