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 1org_1_A DATA FIRST_RESID 1 DATA SEQUENCE STQSYKDAMG PLVREcMGSV SATEDDFKTV LNRNPLESRT AQcLLAcALD DATA SEQUENCE KVGLISPEGA IYTGDDLMPV MNRLYGFNDF KTVMKAKAVN DcANQVNGAY DATA SEQUENCE PDRcDLIKNF TDcVRNSY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.700 174.600 0.166 0.000 1.055 1 S CA 0.000 58.258 58.200 0.097 0.000 1.107 1 S CB 0.000 63.266 63.200 0.111 0.000 0.593 2 T N 1.648 116.253 114.554 0.084 0.000 2.674 2 T HA -0.131 4.403 4.350 0.306 0.000 0.265 2 T C 2.058 176.831 174.700 0.121 0.000 1.039 2 T CA 2.096 64.246 62.100 0.083 0.000 1.150 2 T CB -0.146 68.740 68.868 0.030 0.000 0.864 2 T HN 0.693 nan 8.240 nan 0.000 0.427 3 Q N 1.366 121.217 119.800 0.086 0.000 2.119 3 Q HA -0.065 4.458 4.340 0.306 0.000 0.201 3 Q C 2.433 178.473 176.000 0.068 0.000 0.972 3 Q CA 1.879 57.724 55.803 0.070 0.000 0.847 3 Q CB -0.526 28.239 28.738 0.046 0.000 0.903 3 Q HN 0.599 nan 8.270 nan 0.000 0.433 4 S N -1.110 114.640 115.700 0.082 0.000 2.382 4 S HA -0.213 4.441 4.470 0.306 0.000 0.228 4 S C 2.006 176.610 174.600 0.006 0.000 1.027 4 S CA 1.025 59.254 58.200 0.048 0.000 0.991 4 S CB -0.905 62.339 63.200 0.074 0.000 0.823 4 S HN 0.573 nan 8.310 nan 0.000 0.469 5 Y N 2.455 122.710 120.300 -0.074 0.000 2.128 5 Y HA -0.089 4.642 4.550 0.302 0.000 0.284 5 Y C 2.326 178.157 175.900 -0.116 0.000 1.154 5 Y CA 2.025 60.026 58.100 -0.165 0.000 1.149 5 Y CB -0.243 38.181 38.460 -0.060 0.000 0.976 5 Y HN 0.222 nan 8.280 nan 0.000 0.505 6 K N -0.247 120.189 120.400 0.060 0.000 2.097 6 K HA -0.157 4.347 4.320 0.306 0.000 0.205 6 K C 1.609 178.158 176.600 -0.085 0.000 1.050 6 K CA 1.416 57.689 56.287 -0.024 0.000 0.938 6 K CB -0.175 32.353 32.500 0.046 0.000 0.718 6 K HN 0.327 nan 8.250 nan 0.000 0.442 7 D N 0.777 121.143 120.400 -0.056 0.000 2.149 7 D HA -0.149 4.675 4.640 0.306 0.000 0.198 7 D C 1.767 178.006 176.300 -0.103 0.000 0.990 7 D CA 1.381 55.347 54.000 -0.056 0.000 0.839 7 D CB -0.062 40.718 40.800 -0.032 0.000 0.948 7 D HN 0.237 nan 8.370 nan 0.000 0.460 8 A N 0.032 122.747 122.820 -0.176 0.000 1.903 8 A HA -0.005 4.499 4.320 0.306 0.000 0.213 8 A C 2.087 179.520 177.584 -0.251 0.000 1.185 8 A CA 0.755 52.668 52.037 -0.208 0.000 0.628 8 A CB -0.084 18.758 19.000 -0.263 0.000 0.830 8 A HN 0.043 nan 8.150 nan 0.000 0.446 9 M N -0.507 118.861 119.600 -0.386 0.000 2.394 9 M HA 0.059 4.723 4.480 0.306 0.000 0.266 9 M C 2.254 178.411 176.300 -0.238 0.000 1.098 9 M CA 0.998 56.056 55.300 -0.405 0.000 1.149 9 M CB -1.596 30.552 32.600 -0.754 0.000 1.369 9 M HN 0.450 nan 8.290 nan 0.000 0.450 10 G N 2.082 110.774 108.800 -0.180 0.000 2.553 10 G HA2 -0.230 3.914 3.960 0.306 0.000 0.218 10 G HA3 -0.230 3.914 3.960 0.306 0.000 0.218 10 G C -1.022 173.905 174.900 0.045 0.000 1.195 10 G CA 0.750 45.819 45.100 -0.052 0.000 0.779 10 G HN 0.325 nan 8.290 nan 0.000 0.577 11 P HA -0.019 nan 4.420 nan 0.000 0.217 11 P C 2.037 179.352 177.300 0.025 0.000 1.150 11 P CA 0.747 63.864 63.100 0.029 0.000 0.832 11 P CB -0.105 31.593 31.700 -0.002 0.000 0.787 12 L N -1.481 119.732 121.223 -0.017 0.000 2.044 12 L HA -0.102 4.421 4.340 0.306 0.000 0.205 12 L C 2.347 179.222 176.870 0.008 0.000 1.075 12 L CA 1.174 56.002 54.840 -0.020 0.000 0.747 12 L CB -1.272 40.750 42.059 -0.061 0.000 0.903 12 L HN -0.151 nan 8.230 nan 0.000 0.435 13 V N 0.081 119.993 119.914 -0.003 0.000 2.343 13 V HA -0.294 4.010 4.120 0.306 0.000 0.247 13 V C 2.693 178.914 176.094 0.212 0.000 1.051 13 V CA 1.849 64.170 62.300 0.035 0.000 1.036 13 V CB -0.726 31.004 31.823 -0.155 0.000 0.654 13 V HN 0.433 nan 8.190 nan 0.000 0.451 14 R N -0.043 120.642 120.500 0.307 0.000 2.091 14 R HA -0.235 4.288 4.340 0.306 0.000 0.238 14 R C 2.425 178.789 176.300 0.108 0.000 1.136 14 R CA 2.098 58.353 56.100 0.258 0.000 0.959 14 R CB -0.250 30.155 30.300 0.176 0.000 0.856 14 R HN 0.676 nan 8.270 nan 0.000 0.437 15 E N -0.405 119.839 120.200 0.074 0.000 2.077 15 E HA -0.207 4.326 4.350 0.306 0.000 0.193 15 E C 1.743 178.367 176.600 0.039 0.000 0.989 15 E CA 1.455 57.878 56.400 0.039 0.000 0.800 15 E CB -0.030 29.684 29.700 0.023 0.000 0.746 15 E HN 0.448 nan 8.360 nan 0.000 0.452 16 c N 0.864 119.494 118.600 0.050 0.000 2.419 16 c HA -0.053 4.700 4.570 0.306 0.000 0.283 16 c C 2.461 176.585 174.090 0.055 0.000 1.373 16 c CA 0.273 56.629 56.329 0.044 0.000 1.781 16 c CB -0.731 41.802 42.510 0.039 0.000 1.886 16 c HN 0.554 nan 8.230 nan 0.000 0.520 17 M N 0.625 120.273 119.600 0.080 0.000 2.358 17 M HA -0.056 4.607 4.480 0.306 0.000 0.264 17 M C 2.190 178.509 176.300 0.033 0.000 1.064 17 M CA 1.511 56.852 55.300 0.068 0.000 1.093 17 M CB -1.418 31.224 32.600 0.069 0.000 1.401 17 M HN 0.558 nan 8.290 nan 0.000 0.440 18 G N -0.584 108.231 108.800 0.025 0.000 2.712 18 G HA2 -0.035 4.108 3.960 0.306 0.000 0.212 18 G HA3 -0.035 4.108 3.960 0.306 0.000 0.212 18 G C 1.340 176.247 174.900 0.012 0.000 1.142 18 G CA 0.897 46.005 45.100 0.013 0.000 0.789 18 G HN 0.592 nan 8.290 nan 0.000 0.535 19 S N -1.381 114.329 115.700 0.017 0.000 2.733 19 S HA 0.459 5.112 4.470 0.306 0.000 0.247 19 S C -0.112 174.497 174.600 0.015 0.000 1.043 19 S CA -0.295 57.913 58.200 0.013 0.000 1.066 19 S CB 0.970 64.177 63.200 0.011 0.000 1.045 19 S HN -0.032 nan 8.310 nan 0.000 0.586 20 V N 2.958 122.885 119.914 0.022 0.000 2.638 20 V HA 0.530 4.834 4.120 0.306 0.000 0.306 20 V C 0.042 176.151 176.094 0.026 0.000 1.052 20 V CA -0.628 61.685 62.300 0.023 0.000 0.885 20 V CB 1.920 33.760 31.823 0.029 0.000 0.999 20 V HN 0.462 nan 8.190 nan 0.000 0.424 21 S N 2.716 118.428 115.700 0.021 0.000 4.183 21 S HA 0.608 5.262 4.470 0.306 0.000 0.195 21 S C 0.230 174.846 174.600 0.026 0.000 1.421 21 S CA -0.045 58.167 58.200 0.020 0.000 0.920 21 S CB 0.150 63.359 63.200 0.014 0.000 1.525 21 S HN 1.078 nan 8.310 nan 0.000 0.447 22 A N 2.281 125.123 122.820 0.036 0.000 2.282 22 A HA 0.777 5.281 4.320 0.306 0.000 0.319 22 A C 0.718 178.332 177.584 0.051 0.000 1.121 22 A CA -0.636 51.430 52.037 0.048 0.000 0.836 22 A CB 0.562 19.602 19.000 0.066 0.000 1.146 22 A HN 0.719 nan 8.150 nan 0.000 0.494 23 T N -1.279 113.307 114.554 0.054 0.000 2.881 23 T HA 0.352 4.885 4.350 0.306 0.000 0.278 23 T C 0.689 175.435 174.700 0.077 0.000 0.982 23 T CA 0.006 62.135 62.100 0.049 0.000 0.989 23 T CB 0.739 69.631 68.868 0.039 0.000 1.058 23 T HN 0.646 nan 8.240 nan 0.000 0.529 24 E N 0.255 120.485 120.200 0.049 0.000 2.118 24 E HA -0.168 4.366 4.350 0.306 0.000 0.195 24 E C 1.536 178.209 176.600 0.120 0.000 0.992 24 E CA 1.339 57.774 56.400 0.058 0.000 0.804 24 E CB -0.106 29.593 29.700 -0.001 0.000 0.741 24 E HN 0.622 nan 8.360 nan 0.000 0.458 25 D N 0.797 121.247 120.400 0.083 0.000 2.144 25 D HA -0.138 4.686 4.640 0.306 0.000 0.199 25 D C 1.477 177.836 176.300 0.098 0.000 0.984 25 D CA 0.895 54.944 54.000 0.083 0.000 0.834 25 D CB -0.237 40.594 40.800 0.050 0.000 0.955 25 D HN 0.114 nan 8.370 nan 0.000 0.465 26 D N -0.291 120.168 120.400 0.099 0.000 2.144 26 D HA -0.148 4.675 4.640 0.306 0.000 0.199 26 D C 1.868 178.234 176.300 0.111 0.000 0.984 26 D CA 0.329 54.381 54.000 0.086 0.000 0.834 26 D CB -0.459 40.387 40.800 0.076 0.000 0.955 26 D HN 0.214 nan 8.370 nan 0.000 0.465 27 F N 2.053 122.013 119.950 0.016 0.000 2.065 27 F HA -0.241 4.471 4.527 0.308 0.000 0.298 27 F C 2.141 177.958 175.800 0.027 0.000 1.112 27 F CA 1.672 59.683 58.000 0.019 0.000 1.212 27 F CB 0.049 39.056 39.000 0.012 0.000 0.975 27 F HN -0.182 nan 8.300 nan 0.000 0.476 28 K N -0.588 119.937 120.400 0.209 0.000 2.057 28 K HA -0.154 4.349 4.320 0.306 0.000 0.207 28 K C 1.991 178.590 176.600 -0.001 0.000 1.049 28 K CA 1.996 58.340 56.287 0.095 0.000 0.931 28 K CB -0.664 31.917 32.500 0.134 0.000 0.714 28 K HN 0.255 nan 8.250 nan 0.000 0.440 29 T N 0.980 115.541 114.554 0.012 0.000 2.720 29 T HA -0.129 4.404 4.350 0.306 0.000 0.268 29 T C 1.987 176.668 174.700 -0.031 0.000 1.037 29 T CA 1.359 63.455 62.100 -0.007 0.000 1.144 29 T CB -0.168 68.704 68.868 0.006 0.000 0.864 29 T HN -0.038 nan 8.240 nan 0.000 0.444 30 V N 0.796 120.676 119.914 -0.057 0.000 2.323 30 V HA -0.045 4.259 4.120 0.306 0.000 0.244 30 V C 2.399 178.480 176.094 -0.021 0.000 1.041 30 V CA 1.155 63.427 62.300 -0.048 0.000 1.025 30 V CB -0.522 31.254 31.823 -0.079 0.000 0.656 30 V HN 0.299 nan 8.190 nan 0.000 0.451 31 L N 0.535 121.663 121.223 -0.158 0.000 2.131 31 L HA -0.101 4.423 4.340 0.306 0.000 0.210 31 L C 2.018 178.919 176.870 0.052 0.000 1.092 31 L CA 1.644 56.438 54.840 -0.077 0.000 0.759 31 L CB -0.746 41.154 42.059 -0.264 0.000 0.903 31 L HN 0.340 nan 8.230 nan 0.000 0.435 32 N N 0.285 118.978 118.700 -0.012 0.000 2.461 32 N HA -0.009 4.914 4.740 0.306 0.000 0.188 32 N C 0.074 175.536 175.510 -0.082 0.000 1.134 32 N CA 0.110 53.146 53.050 -0.023 0.000 0.878 32 N CB 0.042 38.518 38.487 -0.018 0.000 0.972 32 N HN 0.184 nan 8.380 nan 0.000 0.456 33 R N 0.089 120.524 120.500 -0.108 0.000 3.516 33 R HA -0.146 4.378 4.340 0.306 0.000 0.271 33 R C -0.698 175.529 176.300 -0.121 0.000 1.098 33 R CA 0.249 56.238 56.100 -0.186 0.000 0.732 33 R CB -1.893 28.179 30.300 -0.380 0.000 1.152 33 R HN 0.257 nan 8.270 nan 0.000 0.455 34 N N 0.992 119.647 118.700 -0.074 0.000 2.424 34 N HA 0.224 5.148 4.740 0.306 0.000 0.257 34 N C -2.323 173.156 175.510 -0.053 0.000 1.250 34 N CA -1.802 51.214 53.050 -0.056 0.000 0.946 34 N CB 0.307 38.774 38.487 -0.034 0.000 1.175 34 N HN -0.107 nan 8.380 nan 0.000 0.477 35 P HA 0.023 nan 4.420 nan 0.000 0.262 35 P C -0.263 177.019 177.300 -0.030 0.000 1.182 35 P CA 0.319 63.394 63.100 -0.042 0.000 0.761 35 P CB 0.327 32.005 31.700 -0.036 0.000 0.795 36 L N 3.195 124.401 121.223 -0.028 0.000 2.384 36 L HA 0.135 4.658 4.340 0.306 0.000 0.258 36 L C 1.696 178.557 176.870 -0.014 0.000 1.266 36 L CA 0.211 55.041 54.840 -0.016 0.000 1.162 36 L CB -0.597 41.454 42.059 -0.012 0.000 1.375 36 L HN 0.499 nan 8.230 nan 0.000 0.420 37 E N 1.170 121.364 120.200 -0.010 0.000 2.072 37 E HA -0.098 4.436 4.350 0.306 0.000 0.190 37 E C 0.908 177.506 176.600 -0.003 0.000 0.982 37 E CA 0.495 56.891 56.400 -0.008 0.000 0.803 37 E CB 0.396 30.093 29.700 -0.005 0.000 0.755 37 E HN 0.637 nan 8.360 nan 0.000 0.453 38 S N -0.144 115.558 115.700 0.002 0.000 2.565 38 S HA 0.146 4.800 4.470 0.306 0.000 0.274 38 S C 0.731 175.334 174.600 0.005 0.000 1.309 38 S CA -0.650 57.554 58.200 0.006 0.000 1.043 38 S CB 1.872 65.079 63.200 0.012 0.000 0.939 38 S HN 0.293 nan 8.310 nan 0.000 0.504 39 R N 1.783 122.287 120.500 0.006 0.000 2.105 39 R HA -0.151 4.373 4.340 0.306 0.000 0.239 39 R C 2.117 178.424 176.300 0.010 0.000 1.135 39 R CA 2.297 58.401 56.100 0.006 0.000 0.967 39 R CB -1.337 28.968 30.300 0.008 0.000 0.861 39 R HN 0.942 nan 8.270 nan 0.000 0.442 40 T N -1.579 112.984 114.554 0.014 0.000 2.720 40 T HA -0.097 4.436 4.350 0.306 0.000 0.268 40 T C 2.020 176.734 174.700 0.023 0.000 1.037 40 T CA 1.180 63.292 62.100 0.020 0.000 1.144 40 T CB -0.493 68.389 68.868 0.024 0.000 0.864 40 T HN 0.363 nan 8.240 nan 0.000 0.444 41 A N 1.592 124.425 122.820 0.021 0.000 1.930 41 A HA -0.077 4.426 4.320 0.306 0.000 0.217 41 A C 2.466 180.059 177.584 0.015 0.000 1.175 41 A CA 1.461 53.510 52.037 0.021 0.000 0.627 41 A CB -0.766 18.243 19.000 0.016 0.000 0.815 41 A HN 0.639 nan 8.150 nan 0.000 0.443 42 Q N -0.910 118.896 119.800 0.010 0.000 2.061 42 Q HA -0.200 4.323 4.340 0.306 0.000 0.204 42 Q C 2.292 178.299 176.000 0.011 0.000 0.984 42 Q CA 1.845 57.652 55.803 0.007 0.000 0.846 42 Q CB -0.481 28.255 28.738 -0.004 0.000 0.902 42 Q HN 0.744 nan 8.270 nan 0.000 0.421 43 c N 0.117 118.723 118.600 0.011 0.000 2.440 43 c HA -0.093 4.660 4.570 0.306 0.000 0.278 43 c C 2.560 176.660 174.090 0.016 0.000 1.295 43 c CA 0.181 56.517 56.329 0.012 0.000 1.738 43 c CB -0.926 41.592 42.510 0.012 0.000 1.987 43 c HN 0.491 nan 8.230 nan 0.000 0.492 44 L N 0.727 121.963 121.223 0.022 0.000 1.989 44 L HA -0.106 4.417 4.340 0.306 0.000 0.211 44 L C 2.304 179.185 176.870 0.017 0.000 1.071 44 L CA 1.775 56.631 54.840 0.027 0.000 0.749 44 L CB -0.902 41.181 42.059 0.039 0.000 0.890 44 L HN 0.263 nan 8.230 nan 0.000 0.431 45 L N -0.200 121.035 121.223 0.019 0.000 2.046 45 L HA -0.110 4.413 4.340 0.306 0.000 0.208 45 L C 2.514 179.400 176.870 0.027 0.000 1.077 45 L CA 2.054 56.911 54.840 0.029 0.000 0.747 45 L CB -1.120 40.971 42.059 0.054 0.000 0.896 45 L HN 0.307 nan 8.230 nan 0.000 0.432 46 A N -1.151 121.681 122.820 0.019 0.000 1.892 46 A HA -0.327 4.176 4.320 0.306 0.000 0.218 46 A C 2.577 180.157 177.584 -0.006 0.000 1.188 46 A CA 1.952 53.991 52.037 0.003 0.000 0.631 46 A CB -1.699 17.299 19.000 -0.003 0.000 0.822 46 A HN 0.712 nan 8.150 nan 0.000 0.447 47 c N -0.726 117.874 118.600 -0.000 0.000 2.432 47 c HA 0.092 4.845 4.570 0.306 0.000 0.277 47 c C 3.118 177.204 174.090 -0.007 0.000 1.249 47 c CA 1.401 57.729 56.329 -0.002 0.000 1.725 47 c CB -1.339 41.175 42.510 0.006 0.000 2.028 47 c HN 0.678 nan 8.230 nan 0.000 0.477 48 A N 0.155 122.971 122.820 -0.007 0.000 1.929 48 A HA 0.063 4.566 4.320 0.306 0.000 0.216 48 A C 2.221 179.790 177.584 -0.026 0.000 1.176 48 A CA 1.475 53.498 52.037 -0.023 0.000 0.628 48 A CB -0.641 18.333 19.000 -0.042 0.000 0.816 48 A HN 0.679 nan 8.150 nan 0.000 0.444 49 L N -0.575 120.643 121.223 -0.008 0.000 2.141 49 L HA -0.161 4.362 4.340 0.306 0.000 0.209 49 L C 2.318 179.178 176.870 -0.016 0.000 1.094 49 L CA 1.431 56.269 54.840 -0.003 0.000 0.763 49 L CB -0.476 41.591 42.059 0.013 0.000 0.908 49 L HN 0.367 nan 8.230 nan 0.000 0.437 50 D N 0.603 120.988 120.400 -0.024 0.000 2.117 50 D HA -0.171 4.653 4.640 0.306 0.000 0.198 50 D C 2.120 178.416 176.300 -0.006 0.000 0.982 50 D CA 1.267 55.252 54.000 -0.024 0.000 0.828 50 D CB 0.179 40.962 40.800 -0.028 0.000 0.967 50 D HN 0.161 nan 8.370 nan 0.000 0.464 51 K N -0.129 120.265 120.400 -0.010 0.000 2.147 51 K HA -0.068 4.436 4.320 0.306 0.000 0.205 51 K C 1.946 178.540 176.600 -0.011 0.000 1.049 51 K CA 0.494 56.775 56.287 -0.010 0.000 0.936 51 K CB -0.020 32.471 32.500 -0.016 0.000 0.722 51 K HN 0.034 nan 8.250 nan 0.000 0.446 52 V N 0.026 119.929 119.914 -0.018 0.000 3.306 52 V HA 0.032 4.335 4.120 0.306 0.000 0.264 52 V C 0.871 176.971 176.094 0.010 0.000 1.149 52 V CA 1.435 63.720 62.300 -0.025 0.000 1.143 52 V CB 0.144 31.931 31.823 -0.060 0.000 0.767 52 V HN 0.644 nan 8.190 nan 0.000 0.476 53 G N -0.335 108.490 108.800 0.043 0.000 2.138 53 G HA2 -0.200 3.944 3.960 0.306 0.000 0.193 53 G HA3 -0.200 3.944 3.960 0.306 0.000 0.193 53 G C 0.387 175.411 174.900 0.208 0.000 0.998 53 G CA 0.271 45.433 45.100 0.103 0.000 0.668 53 G HN 0.461 nan 8.290 nan 0.000 0.516 54 L N 0.494 121.799 121.223 0.136 0.000 2.529 54 L HA 0.515 5.039 4.340 0.306 0.000 0.223 54 L C 0.723 177.568 176.870 -0.042 0.000 1.113 54 L CA 0.437 55.366 54.840 0.148 0.000 0.861 54 L CB 0.113 42.201 42.059 0.048 0.000 1.012 54 L HN 0.243 nan 8.230 nan 0.000 0.461 55 I N -0.034 120.447 120.570 -0.148 0.000 2.433 55 I HA 0.294 4.647 4.170 0.306 0.000 0.292 55 I C 0.518 176.339 176.117 -0.494 0.000 1.001 55 I CA -0.445 60.637 61.300 -0.363 0.000 1.119 55 I CB 1.290 39.172 38.000 -0.198 0.000 1.289 55 I HN 0.116 nan 8.210 nan 0.000 0.438 56 S N 6.714 121.946 115.700 -0.779 0.000 2.600 56 S HA 0.332 4.986 4.470 0.306 0.000 0.265 56 S C -1.742 172.742 174.600 -0.193 0.000 1.325 56 S CA -0.754 57.114 58.200 -0.553 0.000 1.002 56 S CB 0.899 63.793 63.200 -0.511 0.000 0.921 56 S HN 0.444 nan 8.310 nan 0.000 0.554 57 P HA -0.101 nan 4.420 nan 0.000 0.217 57 P C 0.566 177.837 177.300 -0.049 0.000 1.148 57 P CA 1.391 64.471 63.100 -0.033 0.000 0.828 57 P CB -0.094 31.608 31.700 0.003 0.000 0.783 58 E N -2.058 118.104 120.200 -0.064 0.000 2.489 58 E HA 0.256 4.790 4.350 0.306 0.000 0.193 58 E C 1.336 177.893 176.600 -0.072 0.000 1.057 58 E CA 0.648 57.015 56.400 -0.055 0.000 0.866 58 E CB -0.519 29.155 29.700 -0.044 0.000 0.916 58 E HN 0.178 nan 8.360 nan 0.000 0.500 59 G N 0.110 108.845 108.800 -0.109 0.000 2.144 59 G HA2 -0.226 3.917 3.960 0.306 0.000 0.218 59 G HA3 -0.226 3.917 3.960 0.306 0.000 0.218 59 G C 0.272 175.085 174.900 -0.145 0.000 0.988 59 G CA -0.160 44.872 45.100 -0.113 0.000 0.659 59 G HN 0.497 nan 8.290 nan 0.000 0.522 60 A N -0.048 122.656 122.820 -0.193 0.000 2.304 60 A HA 0.790 5.293 4.320 0.306 0.000 0.301 60 A C 0.536 177.921 177.584 -0.331 0.000 1.132 60 A CA -0.480 51.433 52.037 -0.206 0.000 0.819 60 A CB 0.500 19.407 19.000 -0.156 0.000 1.094 60 A HN 0.750 nan 8.150 nan 0.000 0.492 61 I N 2.247 122.644 120.570 -0.288 0.000 2.556 61 I HA 0.051 4.405 4.170 0.306 0.000 0.284 61 I C -0.419 175.573 176.117 -0.210 0.000 1.114 61 I CA -0.029 61.068 61.300 -0.339 0.000 1.418 61 I CB 0.139 37.849 38.000 -0.483 0.000 1.394 61 I HN 0.536 nan 8.210 nan 0.000 0.552 62 Y N 4.758 125.004 120.300 -0.090 0.000 2.578 62 Y HA 0.175 4.909 4.550 0.306 0.000 0.339 62 Y C 1.104 176.996 175.900 -0.014 0.000 1.231 62 Y CA -0.365 57.712 58.100 -0.038 0.000 1.461 62 Y CB 0.568 39.015 38.460 -0.021 0.000 1.323 62 Y HN 0.602 nan 8.280 nan 0.000 0.590 63 T N -1.046 113.636 114.554 0.213 0.000 2.864 63 T HA 0.755 5.288 4.350 0.306 0.000 0.289 63 T C 0.464 175.222 174.700 0.097 0.000 1.082 63 T CA -0.412 61.766 62.100 0.130 0.000 1.009 63 T CB 1.530 70.456 68.868 0.097 0.000 1.234 63 T HN 1.185 nan 8.240 nan 0.000 0.526 64 G N 1.254 110.099 108.800 0.074 0.000 2.566 64 G HA2 -0.300 3.843 3.960 0.306 0.000 0.280 64 G HA3 -0.300 3.843 3.960 0.306 0.000 0.280 64 G C 0.434 175.350 174.900 0.026 0.000 1.225 64 G CA 0.697 45.824 45.100 0.044 0.000 0.966 64 G HN 0.813 nan 8.290 nan 0.000 0.560 65 D N 0.755 121.154 120.400 -0.002 0.000 2.190 65 D HA -0.052 4.772 4.640 0.306 0.000 0.200 65 D C 1.928 178.197 176.300 -0.052 0.000 0.992 65 D CA 1.514 55.498 54.000 -0.027 0.000 0.854 65 D CB -0.294 40.483 40.800 -0.039 0.000 0.936 65 D HN 0.442 nan 8.370 nan 0.000 0.462 66 D N -0.060 120.293 120.400 -0.079 0.000 2.264 66 D HA -0.050 4.773 4.640 0.306 0.000 0.208 66 D C 2.131 178.352 176.300 -0.131 0.000 0.966 66 D CA 0.129 53.996 54.000 -0.221 0.000 0.864 66 D CB 0.035 40.618 40.800 -0.361 0.000 0.933 66 D HN 0.269 nan 8.370 nan 0.000 0.499 67 L N 0.139 121.373 121.223 0.019 0.000 2.341 67 L HA -0.038 4.485 4.340 0.306 0.000 0.214 67 L C 2.201 179.136 176.870 0.109 0.000 1.115 67 L CA 0.245 55.144 54.840 0.099 0.000 0.820 67 L CB 0.021 42.161 42.059 0.135 0.000 0.944 67 L HN -0.025 nan 8.230 nan 0.000 0.452 68 M N -0.275 119.373 119.600 0.080 0.000 2.132 68 M HA -0.083 4.581 4.480 0.306 0.000 0.263 68 M C -0.240 176.152 176.300 0.153 0.000 1.065 68 M CA 1.662 57.045 55.300 0.137 0.000 1.122 68 M CB -2.157 30.469 32.600 0.044 0.000 1.365 68 M HN 0.046 nan 8.290 nan 0.000 0.411 69 P HA -0.061 nan 4.420 nan 0.000 0.218 69 P C 1.965 179.303 177.300 0.063 0.000 1.149 69 P CA 0.983 64.116 63.100 0.056 0.000 0.817 69 P CB -0.097 31.603 31.700 0.000 0.000 0.785 70 V N -0.774 119.179 119.914 0.066 0.000 2.270 70 V HA -0.241 4.062 4.120 0.306 0.000 0.245 70 V C 2.427 178.554 176.094 0.055 0.000 1.043 70 V CA 1.692 64.024 62.300 0.053 0.000 1.014 70 V CB -1.114 30.757 31.823 0.079 0.000 0.645 70 V HN 0.069 nan 8.190 nan 0.000 0.447 71 M N 0.085 119.764 119.600 0.133 0.000 2.106 71 M HA -0.220 4.444 4.480 0.306 0.000 0.259 71 M C 2.131 178.443 176.300 0.020 0.000 1.068 71 M CA 1.634 57.010 55.300 0.127 0.000 1.100 71 M CB -1.818 30.916 32.600 0.225 0.000 1.351 71 M HN 0.484 nan 8.290 nan 0.000 0.404 72 N N 0.215 119.017 118.700 0.169 0.000 2.084 72 N HA -0.193 4.730 4.740 0.306 0.000 0.190 72 N C 1.921 177.448 175.510 0.027 0.000 1.030 72 N CA 1.327 54.471 53.050 0.158 0.000 0.849 72 N CB 0.020 38.648 38.487 0.235 0.000 1.012 72 N HN 0.356 nan 8.380 nan 0.000 0.423 73 R N 0.699 121.195 120.500 -0.007 0.000 2.075 73 R HA -0.011 4.513 4.340 0.306 0.000 0.232 73 R C 2.360 178.573 176.300 -0.144 0.000 1.126 73 R CA 0.846 56.911 56.100 -0.059 0.000 0.963 73 R CB -0.096 30.168 30.300 -0.060 0.000 0.858 73 R HN 0.219 nan 8.270 nan 0.000 0.435 74 L N -1.275 119.801 121.223 -0.244 0.000 2.131 74 L HA -0.073 4.450 4.340 0.306 0.000 0.206 74 L C 1.281 177.819 176.870 -0.553 0.000 1.087 74 L CA 1.232 55.757 54.840 -0.525 0.000 0.767 74 L CB -0.018 41.553 42.059 -0.813 0.000 0.917 74 L HN 0.300 nan 8.230 nan 0.000 0.441 75 Y N -1.603 118.648 120.300 -0.082 0.000 2.435 75 Y HA 0.345 5.080 4.550 0.307 0.000 0.270 75 Y C 1.363 177.163 175.900 -0.166 0.000 1.093 75 Y CA -0.027 57.996 58.100 -0.128 0.000 1.226 75 Y CB 0.600 38.934 38.460 -0.210 0.000 1.289 75 Y HN 0.134 nan 8.280 nan 0.000 0.529 76 G N 1.293 110.068 108.800 -0.043 0.000 2.877 76 G HA2 -0.306 3.837 3.960 0.306 0.000 0.279 76 G HA3 -0.306 3.837 3.960 0.306 0.000 0.279 76 G C -0.802 173.979 174.900 -0.198 0.000 1.431 76 G CA -0.348 44.738 45.100 -0.023 0.000 0.883 76 G HN 0.196 nan 8.290 nan 0.000 0.547 77 F N 1.339 121.326 119.950 0.063 0.000 2.530 77 F HA 0.400 5.046 4.527 0.199 0.000 0.318 77 F C 1.143 176.971 175.800 0.047 0.000 1.356 77 F CA -0.738 57.291 58.000 0.048 0.000 1.135 77 F CB 0.923 39.944 39.000 0.035 0.000 1.315 77 F HN 0.303 nan 8.300 nan 0.000 0.549 78 N N -0.207 118.572 118.700 0.132 0.000 2.294 78 N HA 0.047 4.970 4.740 0.306 0.000 0.186 78 N C -0.549 175.020 175.510 0.098 0.000 1.107 78 N CA 0.312 53.428 53.050 0.110 0.000 0.884 78 N CB 0.404 38.937 38.487 0.076 0.000 1.030 78 N HN 0.239 nan 8.380 nan 0.000 0.482 79 D N -0.391 120.049 120.400 0.067 0.000 2.256 79 D HA 0.148 4.972 4.640 0.306 0.000 0.240 79 D C 0.540 176.897 176.300 0.095 0.000 1.062 79 D CA -0.570 53.466 54.000 0.059 0.000 0.832 79 D CB 1.213 42.002 40.800 -0.018 0.000 1.135 79 D HN -0.124 nan 8.370 nan 0.000 0.484 80 F N 2.169 122.120 119.950 0.001 0.000 2.250 80 F HA -0.113 4.477 4.527 0.105 0.000 0.301 80 F C 1.532 177.315 175.800 -0.029 0.000 1.077 80 F CA 1.241 59.246 58.000 0.009 0.000 1.348 80 F CB 0.329 39.331 39.000 0.004 0.000 1.040 80 F HN 0.118 nan 8.300 nan 0.000 0.509 81 K N 0.253 120.639 120.400 -0.024 0.000 2.520 81 K HA 0.103 4.606 4.320 0.306 0.000 0.205 81 K C 1.358 177.788 176.600 -0.283 0.000 1.035 81 K CA 0.467 56.638 56.287 -0.192 0.000 1.188 81 K CB -0.158 32.265 32.500 -0.130 0.000 0.894 81 K HN 0.228 nan 8.250 nan 0.000 0.497 82 T N 0.135 114.521 114.554 -0.280 0.000 2.904 82 T HA -0.067 4.466 4.350 0.306 0.000 0.267 82 T C 2.047 176.632 174.700 -0.192 0.000 1.059 82 T CA 0.597 62.492 62.100 -0.341 0.000 1.137 82 T CB 0.068 68.650 68.868 -0.478 0.000 0.879 82 T HN -0.053 nan 8.240 nan 0.000 0.467 83 V N 2.174 121.984 119.914 -0.173 0.000 2.255 83 V HA -0.199 4.105 4.120 0.306 0.000 0.247 83 V C 2.624 178.587 176.094 -0.218 0.000 1.051 83 V CA 1.530 63.736 62.300 -0.157 0.000 1.018 83 V CB -0.543 31.000 31.823 -0.466 0.000 0.641 83 V HN 0.452 nan 8.190 nan 0.000 0.445 84 M N -0.232 119.153 119.600 -0.358 0.000 2.159 84 M HA -0.161 4.502 4.480 0.306 0.000 0.263 84 M C 2.195 178.384 176.300 -0.185 0.000 1.063 84 M CA 1.780 56.925 55.300 -0.259 0.000 1.110 84 M CB -1.182 31.245 32.600 -0.287 0.000 1.374 84 M HN 0.319 nan 8.290 nan 0.000 0.411 85 K N 1.100 121.372 120.400 -0.213 0.000 2.097 85 K HA 0.004 4.507 4.320 0.306 0.000 0.205 85 K C 1.930 178.487 176.600 -0.073 0.000 1.050 85 K CA 1.687 57.860 56.287 -0.189 0.000 0.938 85 K CB -0.433 31.877 32.500 -0.318 0.000 0.718 85 K HN 0.193 nan 8.250 nan 0.000 0.442 86 A N 1.018 123.825 122.820 -0.023 0.000 1.902 86 A HA -0.184 4.320 4.320 0.306 0.000 0.217 86 A C 2.153 179.773 177.584 0.060 0.000 1.181 86 A CA 1.885 53.969 52.037 0.079 0.000 0.623 86 A CB -0.585 18.524 19.000 0.181 0.000 0.818 86 A HN 0.424 nan 8.150 nan 0.000 0.443 87 K N -0.364 120.045 120.400 0.015 0.000 2.057 87 K HA -0.074 4.430 4.320 0.306 0.000 0.207 87 K C 2.171 178.786 176.600 0.024 0.000 1.049 87 K CA 1.168 57.465 56.287 0.017 0.000 0.931 87 K CB -0.316 32.180 32.500 -0.007 0.000 0.714 87 K HN 0.364 nan 8.250 nan 0.000 0.440 88 A N 0.663 123.480 122.820 -0.005 0.000 1.902 88 A HA -0.104 4.399 4.320 0.306 0.000 0.217 88 A C 2.229 179.829 177.584 0.027 0.000 1.181 88 A CA 1.545 53.575 52.037 -0.011 0.000 0.623 88 A CB -0.623 18.339 19.000 -0.064 0.000 0.818 88 A HN 0.173 nan 8.150 nan 0.000 0.443 89 V N 0.673 120.625 119.914 0.062 0.000 2.295 89 V HA -0.293 4.010 4.120 0.306 0.000 0.246 89 V C 2.415 178.665 176.094 0.261 0.000 1.049 89 V CA 2.409 64.827 62.300 0.196 0.000 1.024 89 V CB -1.139 30.830 31.823 0.243 0.000 0.648 89 V HN 0.785 nan 8.190 nan 0.000 0.447 90 N N 0.428 119.226 118.700 0.164 0.000 2.043 90 N HA -0.209 4.715 4.740 0.306 0.000 0.193 90 N C 1.509 177.095 175.510 0.126 0.000 1.037 90 N CA 2.021 55.153 53.050 0.136 0.000 0.851 90 N CB -0.205 38.339 38.487 0.095 0.000 1.027 90 N HN 0.443 nan 8.380 nan 0.000 0.422 91 D N -0.610 119.851 120.400 0.101 0.000 2.144 91 D HA -0.079 4.745 4.640 0.306 0.000 0.200 91 D C 1.947 178.314 176.300 0.111 0.000 0.978 91 D CA 0.704 54.755 54.000 0.086 0.000 0.833 91 D CB -0.625 40.211 40.800 0.059 0.000 0.961 91 D HN 0.388 nan 8.370 nan 0.000 0.470 92 c N 0.951 119.636 118.600 0.142 0.000 2.457 92 c HA 0.060 4.813 4.570 0.306 0.000 0.278 92 c C 2.896 177.173 174.090 0.312 0.000 1.309 92 c CA 0.563 57.004 56.329 0.187 0.000 1.735 92 c CB -0.899 41.663 42.510 0.087 0.000 1.992 92 c HN 0.358 nan 8.230 nan 0.000 0.493 93 A N 1.455 124.481 122.820 0.344 0.000 1.883 93 A HA -0.205 4.298 4.320 0.306 0.000 0.217 93 A C 1.919 179.569 177.584 0.111 0.000 1.186 93 A CA 1.999 54.141 52.037 0.175 0.000 0.624 93 A CB -0.654 18.396 19.000 0.083 0.000 0.822 93 A HN 0.643 nan 8.150 nan 0.000 0.444 94 N N -0.530 118.234 118.700 0.107 0.000 2.149 94 N HA -0.187 4.737 4.740 0.306 0.000 0.188 94 N C 1.884 177.442 175.510 0.081 0.000 1.019 94 N CA 1.559 54.655 53.050 0.078 0.000 0.857 94 N CB -0.395 38.133 38.487 0.067 0.000 0.997 94 N HN 0.764 nan 8.380 nan 0.000 0.426 95 Q N 0.527 120.390 119.800 0.105 0.000 2.083 95 Q HA -0.076 4.448 4.340 0.306 0.000 0.198 95 Q C 1.855 177.936 176.000 0.135 0.000 0.969 95 Q CA 1.362 57.228 55.803 0.105 0.000 0.838 95 Q CB 0.314 29.119 28.738 0.110 0.000 0.900 95 Q HN 0.340 nan 8.270 nan 0.000 0.436 96 V N -2.800 117.223 119.914 0.182 0.000 3.125 96 V HA 0.138 4.441 4.120 0.306 0.000 0.249 96 V C 0.438 176.649 176.094 0.195 0.000 1.113 96 V CA 0.153 62.614 62.300 0.269 0.000 1.106 96 V CB -0.569 31.442 31.823 0.313 0.000 0.768 96 V HN 0.159 nan 8.190 nan 0.000 0.468 97 N N 1.742 120.502 118.700 0.101 0.000 2.411 97 N HA 0.358 5.282 4.740 0.306 0.000 0.261 97 N C 1.244 176.771 175.510 0.028 0.000 1.248 97 N CA 0.994 54.069 53.050 0.043 0.000 0.885 97 N CB 0.432 38.923 38.487 0.006 0.000 1.062 97 N HN 0.709 nan 8.380 nan 0.000 0.471 98 G N 1.370 110.180 108.800 0.017 0.000 2.179 98 G HA2 -0.350 3.793 3.960 0.306 0.000 0.260 98 G HA3 -0.350 3.793 3.960 0.306 0.000 0.260 98 G C 0.748 175.618 174.900 -0.050 0.000 0.977 98 G CA 0.376 45.469 45.100 -0.011 0.000 0.641 98 G HN 0.718 nan 8.290 nan 0.000 0.533 99 A N -1.129 121.645 122.820 -0.076 0.000 2.220 99 A HA 0.636 5.140 4.320 0.306 0.000 0.211 99 A C 0.461 177.686 177.584 -0.598 0.000 1.176 99 A CA 0.775 52.615 52.037 -0.329 0.000 0.834 99 A CB 0.242 18.988 19.000 -0.423 0.000 0.868 99 A HN 0.759 nan 8.150 nan 0.000 0.488 100 Y N -0.346 119.954 120.300 0.001 0.000 2.402 100 Y HA 0.350 5.083 4.550 0.305 0.000 0.325 100 Y C -1.760 174.136 175.900 -0.006 0.000 1.009 100 Y CA -2.049 56.052 58.100 0.002 0.000 1.278 100 Y CB 1.394 39.860 38.460 0.009 0.000 1.105 100 Y HN 0.091 nan 8.280 nan 0.000 0.476 101 P HA -0.153 nan 4.420 nan 0.000 0.220 101 P C 0.082 177.418 177.300 0.060 0.000 1.148 101 P CA 1.138 64.268 63.100 0.050 0.000 0.803 101 P CB 0.534 32.248 31.700 0.023 0.000 0.782 102 D N 0.037 120.489 120.400 0.087 0.000 2.277 102 D HA 0.059 4.882 4.640 0.306 0.000 0.249 102 D C 0.962 177.296 176.300 0.056 0.000 1.134 102 D CA -0.266 53.771 54.000 0.062 0.000 0.863 102 D CB 1.115 41.952 40.800 0.061 0.000 1.143 102 D HN -0.078 nan 8.370 nan 0.000 0.458 103 R N 2.215 122.730 120.500 0.026 0.000 2.120 103 R HA -0.083 4.441 4.340 0.306 0.000 0.234 103 R C 2.110 178.408 176.300 -0.003 0.000 1.123 103 R CA 1.195 57.299 56.100 0.007 0.000 0.975 103 R CB -0.195 30.101 30.300 -0.007 0.000 0.866 103 R HN 0.493 nan 8.270 nan 0.000 0.446 104 c N 0.617 119.217 118.600 0.000 0.000 2.486 104 c HA 0.013 4.767 4.570 0.306 0.000 0.279 104 c C 1.938 176.009 174.090 -0.032 0.000 1.302 104 c CA 0.138 56.462 56.329 -0.008 0.000 1.720 104 c CB -0.535 41.974 42.510 -0.001 0.000 2.030 104 c HN 0.440 nan 8.230 nan 0.000 0.490 105 D N 1.126 121.507 120.400 -0.032 0.000 2.149 105 D HA -0.122 4.701 4.640 0.306 0.000 0.198 105 D C 1.926 178.056 176.300 -0.283 0.000 0.990 105 D CA 0.913 54.849 54.000 -0.107 0.000 0.839 105 D CB -0.534 40.269 40.800 0.006 0.000 0.948 105 D HN 0.342 nan 8.370 nan 0.000 0.460 106 L N 0.659 121.800 121.223 -0.136 0.000 2.012 106 L HA -0.169 4.355 4.340 0.306 0.000 0.210 106 L C 1.971 178.783 176.870 -0.097 0.000 1.073 106 L CA 1.447 56.211 54.840 -0.126 0.000 0.748 106 L CB -0.346 41.722 42.059 0.016 0.000 0.891 106 L HN -0.036 nan 8.230 nan 0.000 0.431 107 I N -0.416 120.133 120.570 -0.035 0.000 2.353 107 I HA -0.188 4.165 4.170 0.306 0.000 0.248 107 I C 2.435 178.583 176.117 0.052 0.000 1.119 107 I CA 1.045 62.385 61.300 0.067 0.000 1.417 107 I CB -1.328 36.704 38.000 0.053 0.000 1.078 107 I HN 0.334 nan 8.210 nan 0.000 0.421 108 K N 1.959 122.330 120.400 -0.048 0.000 2.009 108 K HA -0.170 4.333 4.320 0.306 0.000 0.210 108 K C 1.730 178.266 176.600 -0.105 0.000 1.049 108 K CA 1.735 57.978 56.287 -0.074 0.000 0.929 108 K CB -0.363 32.079 32.500 -0.097 0.000 0.714 108 K HN 0.285 nan 8.250 nan 0.000 0.440 109 N N -0.472 118.098 118.700 -0.216 0.000 2.216 109 N HA -0.130 4.794 4.740 0.306 0.000 0.183 109 N C 1.693 177.179 175.510 -0.041 0.000 1.017 109 N CA 1.179 54.102 53.050 -0.212 0.000 0.861 109 N CB -0.277 37.879 38.487 -0.552 0.000 0.986 109 N HN 0.215 nan 8.380 nan 0.000 0.428 110 F N 2.704 122.577 119.950 -0.130 0.000 2.075 110 F HA -0.198 4.510 4.527 0.303 0.000 0.297 110 F C 2.613 178.388 175.800 -0.040 0.000 1.113 110 F CA 1.931 59.899 58.000 -0.053 0.000 1.218 110 F CB -0.910 38.068 39.000 -0.038 0.000 0.984 110 F HN 0.021 nan 8.300 nan 0.000 0.472 111 T N -2.351 112.074 114.554 -0.214 0.000 2.821 111 T HA -0.144 4.390 4.350 0.306 0.000 0.267 111 T C 1.638 176.193 174.700 -0.241 0.000 1.046 111 T CA 1.314 63.218 62.100 -0.327 0.000 1.139 111 T CB -0.705 68.087 68.868 -0.127 0.000 0.871 111 T HN 0.208 nan 8.240 nan 0.000 0.454 112 D N 0.775 121.086 120.400 -0.149 0.000 2.104 112 D HA -0.090 4.733 4.640 0.306 0.000 0.194 112 D C 2.376 178.605 176.300 -0.119 0.000 0.994 112 D CA 1.133 55.066 54.000 -0.111 0.000 0.830 112 D CB -1.026 39.731 40.800 -0.073 0.000 0.959 112 D HN 0.498 nan 8.370 nan 0.000 0.452 113 c N 0.445 118.972 118.600 -0.123 0.000 2.413 113 c HA -0.133 4.621 4.570 0.306 0.000 0.276 113 c C 2.820 176.821 174.090 -0.149 0.000 1.236 113 c CA 0.738 57.008 56.329 -0.098 0.000 1.735 113 c CB -0.943 41.540 42.510 -0.044 0.000 2.031 113 c HN 0.132 nan 8.230 nan 0.000 0.474 114 V N 1.044 120.790 119.914 -0.281 0.000 2.343 114 V HA -0.201 4.102 4.120 0.306 0.000 0.247 114 V C 2.801 178.776 176.094 -0.198 0.000 1.051 114 V CA 2.401 64.529 62.300 -0.287 0.000 1.036 114 V CB -0.941 30.596 31.823 -0.477 0.000 0.654 114 V HN 0.579 nan 8.190 nan 0.000 0.451 115 R N 0.364 120.752 120.500 -0.186 0.000 2.096 115 R HA -0.165 4.358 4.340 0.306 0.000 0.235 115 R C 2.017 178.263 176.300 -0.090 0.000 1.127 115 R CA 1.784 57.803 56.100 -0.136 0.000 0.968 115 R CB -0.197 30.030 30.300 -0.120 0.000 0.861 115 R HN 0.528 nan 8.270 nan 0.000 0.440 116 N N 0.147 118.803 118.700 -0.074 0.000 2.457 116 N HA -0.030 4.894 4.740 0.306 0.000 0.180 116 N C -0.127 175.378 175.510 -0.009 0.000 1.050 116 N CA 0.520 53.550 53.050 -0.034 0.000 0.906 116 N CB 0.183 38.654 38.487 -0.027 0.000 0.968 116 N HN 0.017 nan 8.380 nan 0.000 0.445 117 S N 0.753 116.434 115.700 -0.031 0.000 2.548 117 S HA 0.092 4.746 4.470 0.306 0.000 0.277 117 S C -0.018 174.595 174.600 0.023 0.000 1.315 117 S CA -0.485 57.714 58.200 -0.003 0.000 1.050 117 S CB 0.767 63.943 63.200 -0.041 0.000 0.918 117 S HN 0.222 nan 8.310 nan 0.000 0.497 118 Y N 0.000 120.275 120.300 -0.041 0.000 2.660 118 Y HA 0.000 4.737 4.550 0.311 0.000 0.201 118 Y CA 0.000 58.078 58.100 -0.036 0.000 1.940 118 Y CB 0.000 38.448 38.460 -0.021 0.000 1.050 118 Y HN 0.000 nan 8.280 nan 0.000 0.758