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 1rxo_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQVWPILNLK KYETLSYLPP LTTDQLARQV DYLLNNKWVP CLEFETDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCTDP AQVLNELEEC KKEYPNAFIR DATA SEQUENCE IIGFDSNREV QCISFIAYKP AGY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 Q N 1.889 121.726 119.800 0.061 0.000 2.235 2 Q HA 0.747 5.084 4.340 -0.005 0.000 0.256 2 Q C -1.276 174.788 176.000 0.107 0.000 0.951 2 Q CA -0.395 55.456 55.803 0.079 0.000 0.890 2 Q CB 2.518 31.317 28.738 0.102 0.000 1.279 2 Q HN 0.583 nan 8.270 nan 0.000 0.444 3 V N 3.065 123.038 119.914 0.098 0.000 2.370 3 V HA 0.188 4.305 4.120 -0.005 0.000 0.279 3 V C -0.531 175.662 176.094 0.165 0.000 1.029 3 V CA -0.829 61.541 62.300 0.117 0.000 0.870 3 V CB 0.878 32.739 31.823 0.063 0.000 0.984 3 V HN 0.773 nan 8.190 nan 0.000 0.451 4 W N 7.188 128.493 121.300 0.009 0.000 2.347 4 W HA 0.140 4.797 4.660 -0.005 0.000 0.333 4 W C -2.113 174.408 176.519 0.003 0.000 1.383 4 W CA -1.166 56.187 57.345 0.012 0.000 1.283 4 W CB 0.846 30.321 29.460 0.024 0.000 1.253 4 W HN 0.454 nan 8.180 nan 0.000 0.563 5 P HA -0.045 nan 4.420 nan 0.000 0.269 5 P C 0.303 177.403 177.300 -0.334 0.000 1.217 5 P CA 0.211 63.054 63.100 -0.427 0.000 0.783 5 P CB 0.899 32.291 31.700 -0.513 0.000 0.898 6 I N 0.461 120.921 120.570 -0.184 0.000 3.718 6 I HA 0.141 4.309 4.170 -0.005 0.000 0.297 6 I C 0.508 176.558 176.117 -0.111 0.000 1.220 6 I CA 0.468 61.703 61.300 -0.108 0.000 1.381 6 I CB 0.189 38.156 38.000 -0.057 0.000 1.238 6 I HN 0.170 nan 8.210 nan 0.000 0.448 7 L N 1.971 123.121 121.223 -0.122 0.000 2.334 7 L HA 0.296 4.633 4.340 -0.005 0.000 0.277 7 L C 0.010 176.809 176.870 -0.118 0.000 1.075 7 L CA -0.515 54.263 54.840 -0.104 0.000 0.804 7 L CB 0.522 42.529 42.059 -0.088 0.000 1.174 7 L HN 0.306 nan 8.230 nan 0.000 0.438 8 N N 3.462 122.107 118.700 -0.093 0.000 2.714 8 N HA -0.202 4.535 4.740 -0.005 0.000 0.252 8 N C -0.322 175.140 175.510 -0.079 0.000 1.014 8 N CA 0.388 53.394 53.050 -0.074 0.000 0.735 8 N CB -0.680 37.749 38.487 -0.097 0.000 0.924 8 N HN 0.506 nan 8.380 nan 0.000 0.540 9 L N -0.487 120.675 121.223 -0.102 0.000 3.209 9 L HA 0.157 4.494 4.340 -0.005 0.000 0.279 9 L C 0.490 177.300 176.870 -0.100 0.000 1.301 9 L CA -0.048 54.714 54.840 -0.130 0.000 1.004 9 L CB 0.256 42.178 42.059 -0.229 0.000 1.402 9 L HN 0.014 nan 8.230 nan 0.000 0.577 10 K N 1.381 121.730 120.400 -0.086 0.000 2.382 10 K HA 0.228 4.545 4.320 -0.005 0.000 0.275 10 K C 0.101 176.489 176.600 -0.352 0.000 1.009 10 K CA -0.163 56.012 56.287 -0.188 0.000 0.970 10 K CB 1.435 33.850 32.500 -0.142 0.000 0.934 10 K HN -0.001 nan 8.250 nan 0.000 0.479 11 K N 1.733 121.851 120.400 -0.470 0.000 2.306 11 K HA 0.352 4.669 4.320 -0.005 0.000 0.236 11 K C -0.244 175.881 176.600 -0.793 0.000 1.013 11 K CA -0.710 55.280 56.287 -0.495 0.000 0.857 11 K CB 0.939 33.341 32.500 -0.163 0.000 1.214 11 K HN 0.451 nan 8.250 nan 0.000 0.449 12 Y N 0.908 121.251 120.300 0.072 0.000 2.577 12 Y HA 0.160 4.708 4.550 -0.004 0.000 0.307 12 Y C 0.172 176.096 175.900 0.040 0.000 0.940 12 Y CA -0.531 57.597 58.100 0.047 0.000 1.132 12 Y CB 0.302 38.801 38.460 0.065 0.000 1.184 12 Y HN 0.547 nan 8.280 nan 0.000 0.611 13 E N -1.166 119.101 120.200 0.112 0.000 3.395 13 E HA -0.209 4.139 4.350 -0.005 0.000 0.254 13 E C -0.202 176.485 176.600 0.144 0.000 1.446 13 E CA 1.127 57.582 56.400 0.092 0.000 2.083 13 E CB -0.985 28.718 29.700 0.005 0.000 2.051 13 E HN 0.368 nan 8.360 nan 0.000 0.502 14 T N 2.108 116.720 114.554 0.096 0.000 2.765 14 T HA 0.147 4.494 4.350 -0.005 0.000 0.275 14 T C 1.478 176.268 174.700 0.149 0.000 1.007 14 T CA 1.319 63.481 62.100 0.103 0.000 1.175 14 T CB -0.307 68.605 68.868 0.073 0.000 0.993 14 T HN 0.446 nan 8.240 nan 0.000 0.510 15 L N 1.202 122.497 121.223 0.119 0.000 5.044 15 L HA -0.270 4.067 4.340 -0.005 0.000 0.412 15 L C 2.022 178.999 176.870 0.178 0.000 0.971 15 L CA 1.022 55.926 54.840 0.107 0.000 1.411 15 L CB -2.351 39.724 42.059 0.026 0.000 1.884 15 L HN 0.821 nan 8.230 nan 0.000 0.631 16 S N -1.516 114.332 115.700 0.247 0.000 2.561 16 S HA -0.015 4.452 4.470 -0.005 0.000 0.225 16 S C 1.206 175.913 174.600 0.179 0.000 0.977 16 S CA 0.755 59.105 58.200 0.250 0.000 0.926 16 S CB -0.228 63.157 63.200 0.308 0.000 0.769 16 S HN 0.563 nan 8.310 nan 0.000 0.533 17 Y N 1.343 121.708 120.300 0.109 0.000 2.466 17 Y HA 0.501 5.048 4.550 -0.005 0.000 0.272 17 Y C 0.779 176.735 175.900 0.094 0.000 1.169 17 Y CA -0.561 57.605 58.100 0.110 0.000 1.285 17 Y CB -0.006 38.489 38.460 0.060 0.000 1.078 17 Y HN 0.234 nan 8.280 nan 0.000 0.523 18 L N 0.327 121.662 121.223 0.187 0.000 2.387 18 L HA 0.410 4.747 4.340 -0.005 0.000 0.266 18 L C -2.026 174.902 176.870 0.097 0.000 1.059 18 L CA -2.215 52.696 54.840 0.120 0.000 0.801 18 L CB 0.567 42.673 42.059 0.078 0.000 1.223 18 L HN -0.148 nan 8.230 nan 0.000 0.456 19 P HA 0.116 nan 4.420 nan 0.000 0.271 19 P C -2.416 174.921 177.300 0.063 0.000 1.218 19 P CA -0.808 62.331 63.100 0.065 0.000 0.780 19 P CB -0.246 31.484 31.700 0.051 0.000 0.901 20 P HA -0.047 nan 4.420 nan 0.000 0.263 20 P C -0.343 176.993 177.300 0.061 0.000 1.175 20 P CA 0.525 63.666 63.100 0.069 0.000 0.761 20 P CB 0.464 32.200 31.700 0.061 0.000 0.794 21 L N 2.528 123.793 121.223 0.070 0.000 2.453 21 L HA 0.109 4.446 4.340 -0.005 0.000 0.272 21 L C 1.712 178.618 176.870 0.060 0.000 1.182 21 L CA -0.069 54.805 54.840 0.056 0.000 0.858 21 L CB 0.035 42.131 42.059 0.061 0.000 1.120 21 L HN 0.516 nan 8.230 nan 0.000 0.474 22 T N -1.683 112.897 114.554 0.043 0.000 2.816 22 T HA 0.115 4.462 4.350 -0.005 0.000 0.282 22 T C 1.222 175.951 174.700 0.049 0.000 0.993 22 T CA -0.489 61.636 62.100 0.043 0.000 0.994 22 T CB 1.155 70.041 68.868 0.030 0.000 1.025 22 T HN 0.638 nan 8.240 nan 0.000 0.529 23 T N 0.672 115.254 114.554 0.046 0.000 2.759 23 T HA -0.167 4.180 4.350 -0.005 0.000 0.269 23 T C 1.728 176.454 174.700 0.045 0.000 1.042 23 T CA 1.695 63.824 62.100 0.049 0.000 1.140 23 T CB -0.538 68.353 68.868 0.037 0.000 0.864 23 T HN 0.896 nan 8.240 nan 0.000 0.455 24 D N 1.112 121.532 120.400 0.033 0.000 2.117 24 D HA -0.176 4.461 4.640 -0.005 0.000 0.198 24 D C 1.952 178.266 176.300 0.024 0.000 0.982 24 D CA 1.066 55.082 54.000 0.027 0.000 0.828 24 D CB -0.130 40.681 40.800 0.019 0.000 0.967 24 D HN 0.445 nan 8.370 nan 0.000 0.464 25 Q N -0.266 119.544 119.800 0.018 0.000 2.084 25 Q HA -0.121 4.216 4.340 -0.005 0.000 0.202 25 Q C 2.428 178.429 176.000 0.002 0.000 0.978 25 Q CA 0.662 56.464 55.803 -0.002 0.000 0.844 25 Q CB -0.069 28.664 28.738 -0.007 0.000 0.898 25 Q HN 0.236 nan 8.270 nan 0.000 0.426 26 L N 0.824 122.075 121.223 0.046 0.000 2.012 26 L HA -0.156 4.181 4.340 -0.005 0.000 0.210 26 L C 2.238 179.180 176.870 0.120 0.000 1.073 26 L CA 2.129 57.036 54.840 0.111 0.000 0.748 26 L CB -1.026 41.117 42.059 0.139 0.000 0.891 26 L HN 0.157 nan 8.230 nan 0.000 0.431 27 A N -0.933 121.938 122.820 0.086 0.000 1.933 27 A HA -0.202 4.115 4.320 -0.005 0.000 0.218 27 A C 2.397 180.026 177.584 0.075 0.000 1.175 27 A CA 1.542 53.628 52.037 0.082 0.000 0.628 27 A CB -0.473 18.562 19.000 0.058 0.000 0.814 27 A HN 0.462 nan 8.150 nan 0.000 0.444 28 R N -0.904 119.623 120.500 0.045 0.000 2.115 28 R HA -0.089 4.248 4.340 -0.005 0.000 0.230 28 R C 2.235 178.560 176.300 0.042 0.000 1.111 28 R CA 1.223 57.341 56.100 0.031 0.000 0.976 28 R CB -0.194 30.105 30.300 -0.002 0.000 0.870 28 R HN 0.503 nan 8.270 nan 0.000 0.445 29 Q N 0.199 120.006 119.800 0.011 0.000 2.123 29 Q HA -0.062 4.275 4.340 -0.005 0.000 0.199 29 Q C 2.265 178.394 176.000 0.215 0.000 0.966 29 Q CA 1.076 56.873 55.803 -0.009 0.000 0.845 29 Q CB -0.181 28.340 28.738 -0.362 0.000 0.907 29 Q HN 0.190 nan 8.270 nan 0.000 0.439 30 V N 1.668 121.723 119.914 0.236 0.000 2.427 30 V HA -0.197 3.920 4.120 -0.005 0.000 0.248 30 V C 1.963 178.160 176.094 0.173 0.000 1.051 30 V CA 1.708 64.154 62.300 0.244 0.000 1.048 30 V CB -0.400 31.541 31.823 0.196 0.000 0.666 30 V HN 0.278 nan 8.190 nan 0.000 0.456 31 D N -1.094 119.386 120.400 0.134 0.000 2.178 31 D HA -0.191 4.446 4.640 -0.005 0.000 0.202 31 D C 1.936 178.294 176.300 0.098 0.000 0.974 31 D CA 1.096 55.151 54.000 0.092 0.000 0.841 31 D CB 0.029 40.869 40.800 0.068 0.000 0.953 31 D HN 0.557 nan 8.370 nan 0.000 0.478 32 Y N 1.740 122.043 120.300 0.004 0.000 2.128 32 Y HA -0.199 4.348 4.550 -0.005 0.000 0.284 32 Y C 2.228 178.083 175.900 -0.075 0.000 1.154 32 Y CA 1.335 59.415 58.100 -0.032 0.000 1.149 32 Y CB -0.553 37.916 38.460 0.014 0.000 0.976 32 Y HN -0.080 nan 8.280 nan 0.000 0.505 33 L N -0.549 120.699 121.223 0.042 0.000 1.989 33 L HA -0.275 4.062 4.340 -0.005 0.000 0.211 33 L C 2.547 179.328 176.870 -0.147 0.000 1.071 33 L CA 1.783 56.634 54.840 0.018 0.000 0.749 33 L CB -1.085 41.129 42.059 0.257 0.000 0.890 33 L HN 0.301 nan 8.230 nan 0.000 0.431 34 L N -0.162 121.032 121.223 -0.048 0.000 2.012 34 L HA -0.228 4.109 4.340 -0.005 0.000 0.210 34 L C 2.342 179.123 176.870 -0.149 0.000 1.073 34 L CA 1.198 56.004 54.840 -0.057 0.000 0.748 34 L CB -0.782 41.277 42.059 0.001 0.000 0.891 34 L HN 0.369 nan 8.230 nan 0.000 0.431 35 N N 0.093 118.685 118.700 -0.180 0.000 2.364 35 N HA -0.146 4.591 4.740 -0.005 0.000 0.183 35 N C 1.277 176.572 175.510 -0.358 0.000 1.022 35 N CA 0.937 53.864 53.050 -0.206 0.000 0.883 35 N CB -0.367 38.036 38.487 -0.140 0.000 0.965 35 N HN 0.411 nan 8.380 nan 0.000 0.438 36 N N 0.688 119.000 118.700 -0.646 0.000 2.280 36 N HA 0.022 4.759 4.740 -0.005 0.000 0.192 36 N C -0.254 174.768 175.510 -0.814 0.000 1.109 36 N CA 0.119 52.572 53.050 -0.995 0.000 0.855 36 N CB 0.521 37.718 38.487 -2.150 0.000 0.974 36 N HN -0.096 nan 8.380 nan 0.000 0.482 37 K N -0.428 119.716 120.400 -0.427 0.000 3.192 37 K HA -0.130 4.187 4.320 -0.005 0.000 0.278 37 K C -1.165 175.467 176.600 0.053 0.000 1.164 37 K CA 0.402 56.604 56.287 -0.141 0.000 0.816 37 K CB -1.668 30.792 32.500 -0.067 0.000 1.256 37 K HN 0.250 nan 8.250 nan 0.000 0.497 38 W N 0.016 121.311 121.300 -0.009 0.000 2.438 38 W HA 0.488 5.144 4.660 -0.006 0.000 0.324 38 W C 0.398 176.939 176.519 0.037 0.000 1.119 38 W CA -1.340 56.016 57.345 0.017 0.000 1.221 38 W CB 0.677 30.123 29.460 -0.023 0.000 1.253 38 W HN -0.241 nan 8.180 nan 0.000 0.555 39 V N 5.911 126.009 119.914 0.306 0.000 2.408 39 V HA 0.164 4.281 4.120 -0.005 0.000 0.267 39 V C -1.594 174.585 176.094 0.142 0.000 1.047 39 V CA -1.716 60.674 62.300 0.150 0.000 0.937 39 V CB 0.530 32.358 31.823 0.008 0.000 0.999 39 V HN 0.222 nan 8.190 nan 0.000 0.472 40 P HA 0.354 nan 4.420 nan 0.000 0.277 40 P C -0.650 176.686 177.300 0.059 0.000 1.240 40 P CA -0.279 62.864 63.100 0.072 0.000 0.798 40 P CB 1.569 33.317 31.700 0.080 0.000 0.979 41 C N 2.987 122.321 119.300 0.057 0.000 3.239 41 C HA 0.621 5.078 4.460 -0.005 0.000 0.329 41 C C -1.538 173.505 174.990 0.089 0.000 1.252 41 C CA -0.441 58.645 59.018 0.115 0.000 1.323 41 C CB 0.694 28.583 27.740 0.249 0.000 1.663 41 C HN 0.419 nan 8.230 nan 0.000 0.487 42 L N 3.447 124.779 121.223 0.182 0.000 2.334 42 L HA 0.726 5.063 4.340 -0.005 0.000 0.273 42 L C -0.011 177.037 176.870 0.296 0.000 1.013 42 L CA 0.267 55.219 54.840 0.188 0.000 0.816 42 L CB 1.651 43.822 42.059 0.185 0.000 1.278 42 L HN 0.689 nan 8.230 nan 0.000 0.431 43 E N 1.693 122.066 120.200 0.289 0.000 2.340 43 E HA 0.616 4.963 4.350 -0.005 0.000 0.273 43 E C -1.634 175.279 176.600 0.522 0.000 0.891 43 E CA -0.627 55.992 56.400 0.365 0.000 0.757 43 E CB 2.752 32.626 29.700 0.290 0.000 1.231 43 E HN 0.351 nan 8.360 nan 0.000 0.439 44 F N -0.299 119.815 119.950 0.275 0.000 2.613 44 F HA 0.801 5.324 4.527 -0.006 0.000 0.314 44 F C -0.915 174.762 175.800 -0.206 0.000 1.075 44 F CA -1.087 56.948 58.000 0.058 0.000 0.945 44 F CB 1.730 40.659 39.000 -0.118 0.000 1.310 44 F HN 0.260 nan 8.300 nan 0.000 0.467 45 E N 0.093 120.013 120.200 -0.468 0.000 2.291 45 E HA 0.386 4.733 4.350 -0.005 0.000 0.276 45 E C -0.395 176.023 176.600 -0.302 0.000 0.896 45 E CA -0.150 55.813 56.400 -0.729 0.000 0.774 45 E CB 1.975 30.596 29.700 -1.798 0.000 1.227 45 E HN 0.792 nan 8.360 nan 0.000 0.413 46 T N 0.329 114.778 114.554 -0.175 0.000 3.034 46 T HA 0.173 4.520 4.350 -0.005 0.000 0.248 46 T C 0.691 175.321 174.700 -0.118 0.000 1.040 46 T CA 0.658 62.713 62.100 -0.074 0.000 1.107 46 T CB -0.003 68.889 68.868 0.039 0.000 0.932 46 T HN 0.286 nan 8.240 nan 0.000 0.474 47 D N 1.665 121.938 120.400 -0.212 0.000 2.188 47 D HA 0.114 4.751 4.640 -0.005 0.000 0.239 47 D C -0.183 175.843 176.300 -0.456 0.000 1.059 47 D CA 0.899 54.665 54.000 -0.391 0.000 0.931 47 D CB 0.008 40.455 40.800 -0.588 0.000 1.011 47 D HN 0.589 nan 8.370 nan 0.000 0.424 48 H N -1.370 117.547 119.070 -0.256 0.000 2.595 48 H HA 0.559 5.112 4.556 -0.005 0.000 0.313 48 H C 0.719 175.757 175.328 -0.483 0.000 1.023 48 H CA -0.610 55.137 56.048 -0.502 0.000 1.218 48 H CB 1.482 30.771 29.762 -0.789 0.000 1.403 48 H HN 0.165 nan 8.280 nan 0.000 0.477 49 G N 2.540 111.092 108.800 -0.414 0.000 3.026 49 G HA2 0.111 4.068 3.960 -0.005 0.000 0.208 49 G HA3 0.111 4.068 3.960 -0.005 0.000 0.208 49 G C -0.243 174.679 174.900 0.037 0.000 1.169 49 G CA -0.033 44.795 45.100 -0.454 0.000 0.788 49 G HN 0.519 nan 8.290 nan 0.000 0.533 50 F N -1.999 118.039 119.950 0.147 0.000 2.620 50 F HA 0.750 5.275 4.527 -0.004 0.000 0.320 50 F C -0.390 175.539 175.800 0.214 0.000 1.069 50 F CA -2.318 55.754 58.000 0.120 0.000 0.953 50 F CB 0.897 39.905 39.000 0.013 0.000 1.322 50 F HN -0.216 nan 8.300 nan 0.000 0.479 51 V N 2.757 122.882 119.914 0.351 0.000 2.740 51 V HA 0.209 4.326 4.120 -0.005 0.000 0.303 51 V C -0.423 175.923 176.094 0.420 0.000 1.054 51 V CA 0.309 62.739 62.300 0.217 0.000 1.106 51 V CB -0.098 31.720 31.823 -0.008 0.000 0.957 51 V HN 0.894 nan 8.190 nan 0.000 0.486 52 Y N 2.471 122.852 120.300 0.136 0.000 2.744 52 Y HA 0.796 5.343 4.550 -0.006 0.000 0.330 52 Y C -0.620 175.361 175.900 0.135 0.000 1.263 52 Y CA -1.894 56.293 58.100 0.145 0.000 1.065 52 Y CB 1.621 40.122 38.460 0.068 0.000 1.306 52 Y HN 0.327 nan 8.280 nan 0.000 0.459 53 R N 1.226 121.834 120.500 0.181 0.000 2.545 53 R HA 0.232 4.569 4.340 -0.005 0.000 0.289 53 R C -0.166 176.197 176.300 0.105 0.000 1.327 53 R CA -0.245 55.910 56.100 0.091 0.000 1.040 53 R CB 1.388 31.754 30.300 0.109 0.000 1.176 53 R HN 1.002 nan 8.270 nan 0.000 0.518 54 E N 1.084 121.295 120.200 0.019 0.000 2.228 54 E HA 0.022 4.369 4.350 -0.005 0.000 0.197 54 E C 0.629 177.084 176.600 -0.242 0.000 0.909 54 E CA 0.134 56.459 56.400 -0.124 0.000 0.911 54 E CB 0.483 30.034 29.700 -0.248 0.000 0.887 54 E HN 0.583 nan 8.360 nan 0.000 0.481 55 H N -0.966 118.194 119.070 0.150 0.000 2.551 55 H HA 0.214 4.767 4.556 -0.005 0.000 0.266 55 H C 0.455 175.741 175.328 -0.070 0.000 0.964 55 H CA 0.850 56.938 56.048 0.067 0.000 1.180 55 H CB 0.478 30.310 29.762 0.117 0.000 1.408 55 H HN 0.172 nan 8.280 nan 0.000 0.563 56 H N -0.595 118.312 119.070 -0.273 0.000 2.987 56 H HA 0.118 4.671 4.556 -0.005 0.000 0.316 56 H C -0.464 174.708 175.328 -0.260 0.000 1.380 56 H CA -0.456 55.300 56.048 -0.487 0.000 1.160 56 H CB 1.246 30.326 29.762 -1.137 0.000 1.865 56 H HN 0.051 nan 8.280 nan 0.000 0.521 57 N N 0.827 119.181 118.700 -0.578 0.000 2.160 57 N HA 0.015 4.752 4.740 -0.005 0.000 0.226 57 N C -0.130 175.214 175.510 -0.275 0.000 1.256 57 N CA 0.084 52.951 53.050 -0.305 0.000 0.890 57 N CB 1.284 39.625 38.487 -0.243 0.000 1.116 57 N HN 0.451 nan 8.380 nan 0.000 0.517 58 S N 1.486 117.003 115.700 -0.304 0.000 2.600 58 S HA 0.350 4.817 4.470 -0.005 0.000 0.265 58 S C -2.621 171.951 174.600 -0.047 0.000 1.325 58 S CA -0.928 57.210 58.200 -0.103 0.000 1.002 58 S CB 0.408 63.640 63.200 0.054 0.000 0.921 58 S HN -0.090 nan 8.310 nan 0.000 0.554 59 P HA 0.226 nan 4.420 nan 0.000 0.262 59 P C 1.073 178.357 177.300 -0.026 0.000 1.182 59 P CA 1.434 64.512 63.100 -0.037 0.000 0.761 59 P CB -0.067 31.632 31.700 -0.003 0.000 0.795 60 G N 1.467 110.224 108.800 -0.072 0.000 2.179 60 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.260 60 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.260 60 G C -0.223 174.616 174.900 -0.102 0.000 0.977 60 G CA -0.109 44.988 45.100 -0.005 0.000 0.641 60 G HN 0.581 nan 8.290 nan 0.000 0.533 61 Y N 0.753 120.838 120.300 -0.358 0.000 2.328 61 Y HA 0.675 5.222 4.550 -0.005 0.000 0.337 61 Y C -0.370 175.174 175.900 -0.594 0.000 1.008 61 Y CA -1.360 56.576 58.100 -0.274 0.000 1.129 61 Y CB 0.733 39.151 38.460 -0.070 0.000 1.185 61 Y HN 0.164 nan 8.280 nan 0.000 0.476 62 Y N 3.180 123.111 120.300 -0.616 0.000 2.544 62 Y HA 0.332 4.879 4.550 -0.005 0.000 0.342 62 Y C -0.574 174.957 175.900 -0.615 0.000 1.062 62 Y CA -1.357 56.510 58.100 -0.389 0.000 1.023 62 Y CB 1.583 39.894 38.460 -0.249 0.000 1.308 62 Y HN 0.506 nan 8.280 nan 0.000 0.457 63 D N 0.047 120.228 120.400 -0.365 0.000 2.326 63 D HA 0.462 5.099 4.640 -0.005 0.000 0.251 63 D C 0.888 176.815 176.300 -0.622 0.000 1.023 63 D CA 0.759 54.434 54.000 -0.542 0.000 0.966 63 D CB 1.792 42.102 40.800 -0.816 0.000 1.156 63 D HN 0.862 nan 8.370 nan 0.000 0.494 64 G N 0.624 109.216 108.800 -0.347 0.000 2.176 64 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.253 64 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.253 64 G C 1.105 176.054 174.900 0.081 0.000 0.979 64 G CA 0.377 45.482 45.100 0.008 0.000 0.641 64 G HN 0.489 nan 8.290 nan 0.000 0.530 65 R N -1.255 119.189 120.500 -0.094 0.000 2.080 65 R HA 0.148 4.485 4.340 -0.005 0.000 0.222 65 R C 0.505 176.686 176.300 -0.199 0.000 1.107 65 R CA 0.723 56.691 56.100 -0.221 0.000 0.980 65 R CB 0.013 30.090 30.300 -0.373 0.000 0.879 65 R HN 0.390 nan 8.270 nan 0.000 0.439 66 Y N -0.238 120.075 120.300 0.022 0.000 2.335 66 Y HA 0.023 4.570 4.550 -0.004 0.000 0.331 66 Y C 0.286 176.366 175.900 0.299 0.000 1.094 66 Y CA -0.612 57.531 58.100 0.071 0.000 1.253 66 Y CB 0.391 38.881 38.460 0.050 0.000 1.203 66 Y HN -0.034 nan 8.280 nan 0.000 0.508 67 W N 0.332 121.695 121.300 0.107 0.000 3.052 67 W HA 0.504 5.161 4.660 -0.005 0.000 0.366 67 W C -0.105 176.346 176.519 -0.112 0.000 1.438 67 W CA -1.296 56.031 57.345 -0.029 0.000 1.266 67 W CB 0.413 29.843 29.460 -0.051 0.000 1.720 67 W HN 0.278 nan 8.180 nan 0.000 0.657 68 T N 0.788 115.269 114.554 -0.122 0.000 2.829 68 T HA 0.498 4.845 4.350 -0.005 0.000 0.282 68 T C -0.253 174.314 174.700 -0.221 0.000 0.990 68 T CA -0.703 61.217 62.100 -0.300 0.000 1.028 68 T CB 0.494 69.057 68.868 -0.508 0.000 0.951 68 T HN 0.383 nan 8.240 nan 0.000 0.460 69 M N 5.791 125.391 119.600 -0.001 0.000 2.238 69 M HA 0.220 4.697 4.480 -0.005 0.000 0.350 69 M C -0.376 176.115 176.300 0.318 0.000 1.321 69 M CA -0.497 54.899 55.300 0.159 0.000 1.097 69 M CB 0.362 33.033 32.600 0.119 0.000 1.713 69 M HN 0.790 nan 8.290 nan 0.000 0.455 70 W N 8.883 130.349 121.300 0.277 0.000 2.357 70 W HA 0.249 4.909 4.660 0.000 0.000 0.317 70 W C -0.302 176.321 176.519 0.173 0.000 1.101 70 W CA -0.316 57.217 57.345 0.314 0.000 1.380 70 W CB 0.419 30.039 29.460 0.266 0.000 1.266 70 W HN 0.905 nan 8.180 nan 0.000 0.419 71 K N 1.739 121.944 120.400 -0.325 0.000 1.957 71 K HA -0.294 4.023 4.320 -0.005 0.000 0.155 71 K C -0.455 176.123 176.600 -0.036 0.000 1.342 71 K CA 1.317 57.451 56.287 -0.255 0.000 0.382 71 K CB -1.393 30.904 32.500 -0.339 0.000 0.664 71 K HN 0.527 nan 8.250 nan 0.000 0.799 72 L N 0.762 121.992 121.223 0.011 0.000 2.327 72 L HA 0.507 4.844 4.340 -0.005 0.000 0.258 72 L C -2.404 174.478 176.870 0.020 0.000 1.024 72 L CA -2.278 52.589 54.840 0.045 0.000 0.825 72 L CB 1.873 43.979 42.059 0.078 0.000 1.386 72 L HN 0.348 nan 8.230 nan 0.000 0.417 73 P HA 0.103 nan 4.420 nan 0.000 0.268 73 P C -0.688 176.393 177.300 -0.366 0.000 1.208 73 P CA 0.220 63.163 63.100 -0.261 0.000 0.777 73 P CB 0.358 31.668 31.700 -0.650 0.000 0.875 74 M N 2.185 121.639 119.600 -0.244 0.000 3.396 74 M HA 0.233 4.710 4.480 -0.005 0.000 0.255 74 M C -0.478 175.754 176.300 -0.113 0.000 1.398 74 M CA -0.285 54.951 55.300 -0.107 0.000 1.554 74 M CB -0.731 31.875 32.600 0.011 0.000 1.070 74 M HN 0.174 nan 8.290 nan 0.000 0.587 75 F N 0.882 120.876 119.950 0.074 0.000 2.602 75 F HA 0.226 4.749 4.527 -0.007 0.000 0.367 75 F C 1.700 177.533 175.800 0.054 0.000 1.126 75 F CA 1.341 59.377 58.000 0.060 0.000 1.321 75 F CB 0.045 39.066 39.000 0.035 0.000 1.094 75 F HN 0.784 nan 8.300 nan 0.000 0.594 76 G N 0.726 109.666 108.800 0.235 0.000 2.228 76 G HA2 -0.379 3.578 3.960 -0.005 0.000 0.270 76 G HA3 -0.379 3.578 3.960 -0.005 0.000 0.270 76 G C 0.496 175.456 174.900 0.099 0.000 0.976 76 G CA -0.002 45.183 45.100 0.142 0.000 0.636 76 G HN 0.983 nan 8.290 nan 0.000 0.542 77 C N 2.083 121.438 119.300 0.092 0.000 2.596 77 C HA 0.514 4.971 4.460 -0.005 0.000 0.414 77 C C 2.007 177.033 174.990 0.060 0.000 1.396 77 C CA 1.568 60.628 59.018 0.070 0.000 1.698 77 C CB -0.185 27.593 27.740 0.063 0.000 2.572 77 C HN 0.916 nan 8.230 nan 0.000 0.604 78 T N -0.003 114.582 114.554 0.051 0.000 3.058 78 T HA 0.222 4.569 4.350 -0.005 0.000 0.278 78 T C -0.508 174.214 174.700 0.037 0.000 0.974 78 T CA -0.043 62.081 62.100 0.040 0.000 0.893 78 T CB -0.069 68.819 68.868 0.034 0.000 1.138 78 T HN 0.752 nan 8.240 nan 0.000 0.529 79 D N 1.153 121.579 120.400 0.044 0.000 2.696 79 D HA 0.440 5.077 4.640 -0.005 0.000 0.251 79 D C -2.259 174.071 176.300 0.050 0.000 1.188 79 D CA -2.436 51.589 54.000 0.042 0.000 0.876 79 D CB 2.423 43.246 40.800 0.038 0.000 1.334 79 D HN -0.251 nan 8.370 nan 0.000 0.540 80 P HA -0.115 nan 4.420 nan 0.000 0.218 80 P C 0.943 178.278 177.300 0.059 0.000 1.146 80 P CA 1.368 64.507 63.100 0.065 0.000 0.813 80 P CB 0.271 32.009 31.700 0.065 0.000 0.778 81 A N -0.396 122.453 122.820 0.048 0.000 1.933 81 A HA -0.263 4.054 4.320 -0.005 0.000 0.218 81 A C 2.191 179.802 177.584 0.045 0.000 1.175 81 A CA 1.529 53.591 52.037 0.042 0.000 0.628 81 A CB -1.140 17.881 19.000 0.035 0.000 0.814 81 A HN 0.217 nan 8.150 nan 0.000 0.444 82 Q N -0.360 119.470 119.800 0.050 0.000 2.030 82 Q HA -0.155 4.182 4.340 -0.005 0.000 0.204 82 Q C 2.146 178.185 176.000 0.065 0.000 0.986 82 Q CA 1.872 57.709 55.803 0.058 0.000 0.843 82 Q CB -0.571 28.204 28.738 0.061 0.000 0.904 82 Q HN 0.470 nan 8.270 nan 0.000 0.420 83 V N 1.441 121.396 119.914 0.067 0.000 2.255 83 V HA -0.280 3.837 4.120 -0.005 0.000 0.247 83 V C 2.249 178.372 176.094 0.049 0.000 1.051 83 V CA 1.802 64.143 62.300 0.069 0.000 1.018 83 V CB -0.648 31.221 31.823 0.077 0.000 0.641 83 V HN 0.352 nan 8.190 nan 0.000 0.445 84 L N 0.210 121.460 121.223 0.045 0.000 2.191 84 L HA -0.147 4.190 4.340 -0.005 0.000 0.212 84 L C 2.403 179.274 176.870 0.002 0.000 1.103 84 L CA 1.133 55.989 54.840 0.026 0.000 0.769 84 L CB -0.745 41.336 42.059 0.037 0.000 0.908 84 L HN 0.399 nan 8.230 nan 0.000 0.438 85 N N -0.191 118.520 118.700 0.017 0.000 2.142 85 N HA -0.150 4.587 4.740 -0.005 0.000 0.186 85 N C 1.804 177.317 175.510 0.004 0.000 1.023 85 N CA 0.984 54.042 53.050 0.013 0.000 0.852 85 N CB -0.117 38.391 38.487 0.035 0.000 0.998 85 N HN 0.266 nan 8.380 nan 0.000 0.424 86 E N 0.897 121.118 120.200 0.035 0.000 2.110 86 E HA -0.129 4.218 4.350 -0.005 0.000 0.193 86 E C 2.010 178.497 176.600 -0.189 0.000 0.988 86 E CA 0.335 56.765 56.400 0.050 0.000 0.804 86 E CB -0.444 29.360 29.700 0.174 0.000 0.745 86 E HN 0.221 nan 8.360 nan 0.000 0.458 87 L N 1.705 122.831 121.223 -0.161 0.000 2.079 87 L HA -0.170 4.167 4.340 -0.005 0.000 0.210 87 L C 1.934 178.625 176.870 -0.299 0.000 1.081 87 L CA 1.759 56.455 54.840 -0.240 0.000 0.752 87 L CB -0.253 41.737 42.059 -0.115 0.000 0.896 87 L HN -0.071 nan 8.230 nan 0.000 0.433 88 E N -0.145 119.935 120.200 -0.200 0.000 2.072 88 E HA -0.163 4.184 4.350 -0.005 0.000 0.191 88 E C 2.105 178.569 176.600 -0.228 0.000 0.985 88 E CA 1.085 57.369 56.400 -0.192 0.000 0.801 88 E CB -0.216 29.421 29.700 -0.104 0.000 0.750 88 E HN 0.582 nan 8.360 nan 0.000 0.452 89 E N 0.472 120.561 120.200 -0.184 0.000 2.058 89 E HA -0.173 4.174 4.350 -0.005 0.000 0.194 89 E C 2.286 178.640 176.600 -0.411 0.000 0.997 89 E CA 0.744 57.070 56.400 -0.124 0.000 0.801 89 E CB -0.724 29.068 29.700 0.154 0.000 0.746 89 E HN 0.241 nan 8.360 nan 0.000 0.450 90 C N 1.372 120.103 119.300 -0.948 0.000 2.432 90 C HA -0.130 4.327 4.460 -0.005 0.000 0.277 90 C C 2.577 177.159 174.990 -0.681 0.000 1.249 90 C CA 1.039 59.206 59.018 -1.419 0.000 1.725 90 C CB -0.668 26.094 27.740 -1.629 0.000 2.028 90 C HN 0.351 nan 8.230 nan 0.000 0.477 91 K N 0.671 120.725 120.400 -0.578 0.000 2.097 91 K HA -0.184 4.133 4.320 -0.005 0.000 0.206 91 K C 2.194 178.566 176.600 -0.379 0.000 1.049 91 K CA 1.724 57.667 56.287 -0.572 0.000 0.933 91 K CB -0.264 31.819 32.500 -0.694 0.000 0.717 91 K HN 0.646 nan 8.250 nan 0.000 0.442 92 K N 1.547 121.765 120.400 -0.303 0.000 2.032 92 K HA -0.224 4.094 4.320 -0.005 0.000 0.209 92 K C 1.862 178.338 176.600 -0.207 0.000 1.048 92 K CA 1.789 57.954 56.287 -0.204 0.000 0.927 92 K CB 0.007 32.421 32.500 -0.143 0.000 0.712 92 K HN 0.116 nan 8.250 nan 0.000 0.441 93 E N -0.995 119.062 120.200 -0.239 0.000 2.112 93 E HA -0.079 4.268 4.350 -0.005 0.000 0.190 93 E C -0.179 176.080 176.600 -0.568 0.000 0.979 93 E CA 0.650 56.842 56.400 -0.347 0.000 0.814 93 E CB 0.297 29.862 29.700 -0.226 0.000 0.762 93 E HN 0.352 nan 8.360 nan 0.000 0.460 94 Y N -0.095 120.045 120.300 -0.268 0.000 2.562 94 Y HA 0.209 4.756 4.550 -0.005 0.000 0.363 94 Y C -1.912 173.882 175.900 -0.177 0.000 0.991 94 Y CA -1.817 56.153 58.100 -0.217 0.000 1.121 94 Y CB 1.240 39.515 38.460 -0.309 0.000 1.159 94 Y HN 0.089 nan 8.280 nan 0.000 0.651 95 P HA -0.138 nan 4.420 nan 0.000 0.228 95 P C 0.402 177.767 177.300 0.109 0.000 1.151 95 P CA 1.319 64.412 63.100 -0.012 0.000 0.770 95 P CB 0.431 32.106 31.700 -0.041 0.000 0.786 96 N N -0.524 118.212 118.700 0.059 0.000 2.236 96 N HA 0.140 4.877 4.740 -0.005 0.000 0.196 96 N C 0.378 175.828 175.510 -0.099 0.000 1.114 96 N CA -0.218 52.828 53.050 -0.007 0.000 0.859 96 N CB 0.160 38.652 38.487 0.007 0.000 0.982 96 N HN -0.030 nan 8.380 nan 0.000 0.493 97 A N 0.405 123.222 122.820 -0.006 0.000 2.311 97 A HA 0.673 4.990 4.320 -0.005 0.000 0.334 97 A C -0.901 176.585 177.584 -0.164 0.000 1.139 97 A CA -0.627 51.361 52.037 -0.082 0.000 0.830 97 A CB 0.561 19.618 19.000 0.095 0.000 1.234 97 A HN 0.102 nan 8.150 nan 0.000 0.483 98 F N 0.433 120.278 119.950 -0.175 0.000 2.396 98 F HA 0.547 5.070 4.527 -0.005 0.000 0.343 98 F C 0.322 176.157 175.800 0.059 0.000 1.104 98 F CA 0.183 58.084 58.000 -0.166 0.000 1.161 98 F CB 1.046 39.853 39.000 -0.323 0.000 1.146 98 F HN 0.249 nan 8.300 nan 0.000 0.522 99 I N 3.727 124.535 120.570 0.397 0.000 2.545 99 I HA 0.555 4.722 4.170 -0.005 0.000 0.292 99 I C -0.671 175.643 176.117 0.328 0.000 1.040 99 I CA -0.958 60.565 61.300 0.372 0.000 1.068 99 I CB 2.288 40.412 38.000 0.205 0.000 1.251 99 I HN 0.612 nan 8.210 nan 0.000 0.424 100 R N 5.644 126.307 120.500 0.273 0.000 2.795 100 R HA 0.771 5.108 4.340 -0.005 0.000 0.275 100 R C -1.740 174.472 176.300 -0.148 0.000 0.981 100 R CA -0.862 55.247 56.100 0.015 0.000 0.917 100 R CB 2.085 32.339 30.300 -0.077 0.000 1.202 100 R HN 0.494 nan 8.270 nan 0.000 0.469 101 I N 3.677 123.971 120.570 -0.460 0.000 2.359 101 I HA 0.413 4.580 4.170 -0.005 0.000 0.294 101 I C 0.265 176.077 176.117 -0.510 0.000 0.987 101 I CA -1.058 59.938 61.300 -0.506 0.000 1.225 101 I CB 1.588 39.146 38.000 -0.736 0.000 1.366 101 I HN 0.614 nan 8.210 nan 0.000 0.466 102 I N 2.073 122.462 120.570 -0.302 0.000 3.002 102 I HA 0.992 5.159 4.170 -0.005 0.000 0.310 102 I C -0.310 175.634 176.117 -0.289 0.000 1.087 102 I CA -0.684 60.423 61.300 -0.321 0.000 1.017 102 I CB 2.334 40.097 38.000 -0.395 0.000 1.226 102 I HN 0.544 nan 8.210 nan 0.000 0.443 103 G N 2.144 110.724 108.800 -0.366 0.000 2.612 103 G HA2 0.726 4.683 3.960 -0.005 0.000 0.298 103 G HA3 0.726 4.683 3.960 -0.005 0.000 0.298 103 G C -1.886 172.728 174.900 -0.477 0.000 1.336 103 G CA -0.573 44.383 45.100 -0.240 0.000 0.953 103 G HN 0.481 nan 8.290 nan 0.000 0.482 104 F N 0.447 120.362 119.950 -0.059 0.000 2.495 104 F HA 0.422 4.946 4.527 -0.005 0.000 0.327 104 F C -0.337 175.418 175.800 -0.075 0.000 1.103 104 F CA -0.870 57.077 58.000 -0.089 0.000 0.949 104 F CB 2.736 41.720 39.000 -0.026 0.000 1.142 104 F HN 0.312 nan 8.300 nan 0.000 0.457 105 D N 0.947 121.351 120.400 0.007 0.000 2.454 105 D HA 0.149 4.786 4.640 -0.005 0.000 0.225 105 D C 0.825 177.203 176.300 0.129 0.000 1.081 105 D CA -0.279 53.726 54.000 0.009 0.000 0.864 105 D CB 1.342 41.954 40.800 -0.313 0.000 1.040 105 D HN 0.477 nan 8.370 nan 0.000 0.517 106 S N 2.986 118.803 115.700 0.195 0.000 2.474 106 S HA -0.145 4.322 4.470 -0.005 0.000 0.235 106 S C 1.477 176.144 174.600 0.112 0.000 0.997 106 S CA 0.379 58.669 58.200 0.150 0.000 0.949 106 S CB -0.127 63.173 63.200 0.166 0.000 0.766 106 S HN 0.583 nan 8.310 nan 0.000 0.517 107 N N 1.475 120.252 118.700 0.127 0.000 2.251 107 N HA 0.044 4.781 4.740 -0.005 0.000 0.181 107 N C 1.758 177.314 175.510 0.076 0.000 1.019 107 N CA 0.487 53.597 53.050 0.099 0.000 0.862 107 N CB -0.045 38.512 38.487 0.117 0.000 0.992 107 N HN 0.365 nan 8.380 nan 0.000 0.429 108 R N 1.009 121.552 120.500 0.072 0.000 2.299 108 R HA 0.033 4.370 4.340 -0.005 0.000 0.197 108 R C -0.274 176.045 176.300 0.032 0.000 0.971 108 R CA 0.231 56.355 56.100 0.039 0.000 1.030 108 R CB 0.063 30.369 30.300 0.009 0.000 0.932 108 R HN 0.353 nan 8.270 nan 0.000 0.477 109 E N -0.011 120.219 120.200 0.051 0.000 2.360 109 E HA -0.171 4.176 4.350 -0.005 0.000 0.238 109 E C -0.497 176.139 176.600 0.061 0.000 1.186 109 E CA 0.657 57.090 56.400 0.056 0.000 0.719 109 E CB -1.996 27.728 29.700 0.040 0.000 1.236 109 E HN 0.258 nan 8.360 nan 0.000 0.386 110 V N -3.451 116.501 119.914 0.063 0.000 3.147 110 V HA 0.410 4.527 4.120 -0.005 0.000 0.306 110 V C -0.119 176.021 176.094 0.076 0.000 1.209 110 V CA -1.157 61.183 62.300 0.066 0.000 1.023 110 V CB 2.007 33.825 31.823 -0.007 0.000 1.059 110 V HN 0.232 nan 8.190 nan 0.000 0.435 111 Q N 1.009 120.860 119.800 0.084 0.000 2.337 111 Q HA 0.280 4.617 4.340 -0.005 0.000 0.270 111 Q C 0.619 176.462 176.000 -0.261 0.000 1.002 111 Q CA 0.393 56.092 55.803 -0.174 0.000 0.888 111 Q CB 1.151 29.745 28.738 -0.240 0.000 1.222 111 Q HN 1.226 nan 8.270 nan 0.000 0.400 112 C N 2.776 121.837 119.300 -0.399 0.000 3.757 112 C HA 0.530 4.987 4.460 -0.005 0.000 0.358 112 C C 0.151 174.926 174.990 -0.358 0.000 1.484 112 C CA -0.443 58.315 59.018 -0.434 0.000 1.862 112 C CB -1.000 26.288 27.740 -0.755 0.000 2.654 112 C HN 0.770 nan 8.230 nan 0.000 0.699 113 I N -1.809 118.582 120.570 -0.298 0.000 3.095 113 I HA 0.859 5.026 4.170 -0.005 0.000 0.310 113 I C -0.767 175.272 176.117 -0.129 0.000 1.196 113 I CA -0.748 60.485 61.300 -0.112 0.000 0.985 113 I CB 2.062 40.112 38.000 0.084 0.000 1.250 113 I HN -0.024 nan 8.210 nan 0.000 0.446 114 S N 3.093 118.786 115.700 -0.012 0.000 2.511 114 S HA 0.710 5.177 4.470 -0.005 0.000 0.283 114 S C -1.598 173.048 174.600 0.077 0.000 1.078 114 S CA -0.576 57.568 58.200 -0.094 0.000 0.994 114 S CB 0.283 63.375 63.200 -0.181 0.000 1.171 114 S HN 1.120 nan 8.310 nan 0.000 0.444 115 F N 2.897 122.828 119.950 -0.033 0.000 2.581 115 F HA 0.735 5.260 4.527 -0.003 0.000 0.311 115 F C -0.894 174.927 175.800 0.036 0.000 1.113 115 F CA -1.361 56.648 58.000 0.015 0.000 0.935 115 F CB 0.567 39.591 39.000 0.039 0.000 1.232 115 F HN 0.365 nan 8.300 nan 0.000 0.445 116 I N 3.608 124.310 120.570 0.219 0.000 2.668 116 I HA 0.383 4.550 4.170 -0.005 0.000 0.285 116 I C 0.764 177.002 176.117 0.202 0.000 1.168 116 I CA 0.546 61.931 61.300 0.142 0.000 1.424 116 I CB 0.993 39.046 38.000 0.088 0.000 1.377 116 I HN 0.883 nan 8.210 nan 0.000 0.560 117 A N 6.831 129.732 122.820 0.135 0.000 2.229 117 A HA 0.194 4.511 4.320 -0.005 0.000 0.211 117 A C -0.086 177.627 177.584 0.214 0.000 1.193 117 A CA 0.223 52.367 52.037 0.179 0.000 0.879 117 A CB 0.045 19.099 19.000 0.089 0.000 0.911 117 A HN 0.686 nan 8.150 nan 0.000 0.492 118 Y N -0.202 120.120 120.300 0.036 0.000 2.436 118 Y HA 0.529 5.077 4.550 -0.003 0.000 0.327 118 Y C -1.460 174.426 175.900 -0.022 0.000 1.138 118 Y CA -1.049 57.050 58.100 -0.001 0.000 1.042 118 Y CB 1.103 39.541 38.460 -0.036 0.000 1.302 118 Y HN -0.028 nan 8.280 nan 0.000 0.439 119 K N 7.838 127.740 120.400 -0.830 0.000 2.324 119 K HA 0.487 4.804 4.320 -0.005 0.000 0.253 119 K C -2.767 173.205 176.600 -1.048 0.000 0.932 119 K CA -2.062 53.797 56.287 -0.714 0.000 0.799 119 K CB 2.174 34.514 32.500 -0.267 0.000 1.154 119 K HN 0.393 nan 8.250 nan 0.000 0.425 120 P HA -0.003 nan 4.420 nan 0.000 0.272 120 P C -0.647 176.573 177.300 -0.132 0.000 1.240 120 P CA -0.378 62.412 63.100 -0.518 0.000 0.791 120 P CB 0.510 31.919 31.700 -0.484 0.000 0.978 121 A N 0.940 123.737 122.820 -0.038 0.000 2.584 121 A HA 0.344 4.661 4.320 -0.005 0.000 0.239 121 A C 1.358 178.959 177.584 0.027 0.000 1.043 121 A CA 0.855 52.896 52.037 0.007 0.000 0.756 121 A CB -1.720 17.284 19.000 0.006 0.000 0.963 121 A HN 0.976 nan 8.150 nan 0.000 0.511 122 G N 0.711 109.487 108.800 -0.040 0.000 2.248 122 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.263 122 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.263 122 G C -0.361 174.304 174.900 -0.391 0.000 1.082 122 G CA 0.616 45.604 45.100 -0.188 0.000 0.863 122 G HN 1.157 nan 8.290 nan 0.000 0.495 123 Y N 0.000 120.306 120.300 0.010 0.000 2.660 123 Y HA 0.000 4.547 4.550 -0.004 0.000 0.201 123 Y CA 0.000 58.166 58.100 0.109 0.000 1.940 123 Y CB 0.000 38.572 38.460 0.187 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758