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 3dd9_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRHISPEELI ALHDANISXX XXXXXMSDPG RAEAIIGRVQ ARVAYEEITD DATA SEQUENCE LFEVSATYLV ATARGYIFND ANKRTALNSA LLFLRRNGVQ VFDSPELADL DATA SEQUENCE TVGAATGEIS VSSVADTLRR LYGSAD 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 0.000 176.250 176.300 -0.084 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.076 0.000 1.302 2 R N 2.000 122.405 120.500 -0.159 0.000 2.267 2 R HA 0.441 4.777 4.340 -0.006 0.000 0.319 2 R C -1.011 175.213 176.300 -0.127 0.000 1.067 2 R CA 0.236 56.271 56.100 -0.109 0.000 0.936 2 R CB 0.461 30.681 30.300 -0.133 0.000 1.006 2 R HN 0.665 nan 8.270 nan 0.000 0.452 3 H N 3.642 122.768 119.070 0.093 0.000 2.517 3 H HA 0.320 4.872 4.556 -0.008 0.000 0.346 3 H C 0.072 175.483 175.328 0.138 0.000 1.222 3 H CA -0.503 55.658 56.048 0.189 0.000 1.314 3 H CB 1.194 31.036 29.762 0.133 0.000 1.609 3 H HN 0.488 nan 8.280 nan 0.000 0.571 4 I N 1.216 121.984 120.570 0.331 0.000 2.396 4 I HA 0.053 4.219 4.170 -0.006 0.000 0.292 4 I C 0.635 176.836 176.117 0.141 0.000 0.999 4 I CA -0.239 61.175 61.300 0.188 0.000 1.310 4 I CB 1.209 39.308 38.000 0.166 0.000 1.404 4 I HN 0.451 nan 8.210 nan 0.000 0.496 5 S N 4.870 120.624 115.700 0.090 0.000 2.651 5 S HA 0.473 4.939 4.470 -0.006 0.000 0.291 5 S C -2.025 172.600 174.600 0.041 0.000 1.141 5 S CA -1.390 56.844 58.200 0.056 0.000 1.027 5 S CB 1.610 64.837 63.200 0.046 0.000 1.043 5 S HN 0.338 nan 8.310 nan 0.000 0.530 6 P HA -0.123 nan 4.420 nan 0.000 0.217 6 P C 1.567 178.883 177.300 0.028 0.000 1.151 6 P CA 1.198 64.311 63.100 0.022 0.000 0.849 6 P CB -0.037 31.671 31.700 0.013 0.000 0.787 7 E N -0.507 119.710 120.200 0.027 0.000 2.051 7 E HA -0.204 4.142 4.350 -0.006 0.000 0.192 7 E C 2.012 178.632 176.600 0.034 0.000 0.991 7 E CA 1.301 57.718 56.400 0.028 0.000 0.799 7 E CB -1.031 28.683 29.700 0.023 0.000 0.748 7 E HN 0.568 nan 8.360 nan 0.000 0.449 8 E N -0.340 119.882 120.200 0.037 0.000 2.153 8 E HA -0.148 4.198 4.350 -0.006 0.000 0.194 8 E C 2.132 178.759 176.600 0.046 0.000 0.988 8 E CA 1.017 57.441 56.400 0.040 0.000 0.811 8 E CB -0.136 29.590 29.700 0.044 0.000 0.746 8 E HN 0.127 nan 8.360 nan 0.000 0.466 9 L N 1.124 122.375 121.223 0.046 0.000 2.023 9 L HA -0.101 4.235 4.340 -0.006 0.000 0.205 9 L C 2.589 179.498 176.870 0.064 0.000 1.073 9 L CA 1.679 56.545 54.840 0.044 0.000 0.745 9 L CB -0.788 41.286 42.059 0.026 0.000 0.900 9 L HN 0.166 nan 8.230 nan 0.000 0.435 10 I N -1.016 119.591 120.570 0.062 0.000 2.208 10 I HA -0.174 3.993 4.170 -0.006 0.000 0.245 10 I C 2.686 178.855 176.117 0.086 0.000 1.097 10 I CA 2.155 63.506 61.300 0.085 0.000 1.363 10 I CB -2.093 35.942 38.000 0.058 0.000 1.051 10 I HN 0.517 nan 8.210 nan 0.000 0.413 11 A N -0.131 122.725 122.820 0.060 0.000 1.859 11 A HA -0.193 4.124 4.320 -0.006 0.000 0.217 11 A C 2.481 180.101 177.584 0.059 0.000 1.198 11 A CA 1.934 53.999 52.037 0.048 0.000 0.629 11 A CB -1.004 18.018 19.000 0.037 0.000 0.830 11 A HN 0.818 nan 8.150 nan 0.000 0.446 12 L N -1.594 119.671 121.223 0.070 0.000 2.043 12 L HA -0.258 4.078 4.340 -0.006 0.000 0.212 12 L C 2.640 179.586 176.870 0.128 0.000 1.075 12 L CA 2.371 57.258 54.840 0.079 0.000 0.752 12 L CB -0.380 41.721 42.059 0.069 0.000 0.891 12 L HN 0.648 nan 8.230 nan 0.000 0.432 13 H N -0.214 118.866 119.070 0.016 0.000 2.457 13 H HA -0.152 4.401 4.556 -0.005 0.000 0.294 13 H C 1.828 177.164 175.328 0.013 0.000 1.064 13 H CA 1.614 57.671 56.048 0.016 0.000 1.330 13 H CB -0.070 29.701 29.762 0.015 0.000 1.395 13 H HN 0.391 nan 8.280 nan 0.000 0.541 14 D N -0.195 120.215 120.400 0.017 0.000 2.097 14 D HA -0.073 4.564 4.640 -0.006 0.000 0.197 14 D C 2.187 178.461 176.300 -0.043 0.000 0.984 14 D CA 1.468 55.437 54.000 -0.051 0.000 0.826 14 D CB -0.556 40.236 40.800 -0.012 0.000 0.973 14 D HN 0.451 nan 8.370 nan 0.000 0.460 15 A N 0.623 123.441 122.820 -0.003 0.000 2.076 15 A HA -0.178 4.138 4.320 -0.006 0.000 0.220 15 A C 1.952 179.534 177.584 -0.003 0.000 1.160 15 A CA 1.300 53.338 52.037 0.001 0.000 0.653 15 A CB -0.278 nan 19.000 nan 0.000 0.801 15 A HN 0.144 nan 8.150 nan 0.000 0.455 16 N N -0.747 117.953 118.700 -0.000 0.000 2.387 16 N HA -0.004 4.732 4.740 -0.006 0.000 0.176 16 N C 1.181 176.670 175.510 -0.034 0.000 1.022 16 N CA 1.356 54.418 53.050 0.019 0.000 0.883 16 N CB -0.109 38.440 38.487 0.103 0.000 1.019 16 N HN 0.433 nan 8.380 nan 0.000 0.435 17 I N 0.497 120.994 120.570 -0.123 0.000 3.784 17 I HA 0.337 4.503 4.170 -0.006 0.000 0.314 17 I C 0.826 176.890 176.117 -0.088 0.000 1.401 17 I CA 0.003 61.212 61.300 -0.152 0.000 1.254 17 I CB -1.285 36.543 38.000 -0.287 0.000 1.165 17 I HN 0.119 nan 8.210 nan 0.000 0.420 27 S N -0.137 115.559 115.700 -0.006 0.000 2.784 27 S HA 0.475 4.941 4.470 -0.006 0.000 0.266 27 S C 0.648 175.325 174.600 0.128 0.000 1.079 27 S CA 0.768 59.003 58.200 0.059 0.000 0.989 27 S CB 0.064 63.266 63.200 0.003 0.000 0.926 27 S HN 1.334 nan 8.310 nan 0.000 0.497 28 D N 2.739 123.236 120.400 0.160 0.000 2.752 28 D HA 0.041 4.677 4.640 -0.006 0.000 0.225 28 D C -1.875 174.513 176.300 0.147 0.000 1.104 28 D CA -0.565 53.523 54.000 0.146 0.000 0.832 28 D CB 0.976 41.877 40.800 0.168 0.000 1.161 28 D HN 0.074 nan 8.370 nan 0.000 0.505 29 P HA 0.133 nan 4.420 nan 0.000 0.245 29 P C 1.083 178.423 177.300 0.066 0.000 1.212 29 P CA 0.422 63.577 63.100 0.091 0.000 0.774 29 P CB 0.400 32.139 31.700 0.064 0.000 0.999 30 G N -0.086 108.747 108.800 0.055 0.000 2.494 30 G HA2 -0.141 3.815 3.960 -0.006 0.000 0.216 30 G HA3 -0.141 3.815 3.960 -0.006 0.000 0.216 30 G C 1.633 176.524 174.900 -0.016 0.000 1.140 30 G CA 0.076 45.188 45.100 0.020 0.000 0.801 30 G HN 0.108 nan 8.290 nan 0.000 0.536 31 R N 1.099 121.587 120.500 -0.019 0.000 2.096 31 R HA -0.086 4.250 4.340 -0.006 0.000 0.240 31 R C 2.907 179.075 176.300 -0.220 0.000 1.139 31 R CA 1.435 57.443 56.100 -0.153 0.000 0.952 31 R CB -1.100 29.089 30.300 -0.186 0.000 0.854 31 R HN 0.336 nan 8.270 nan 0.000 0.436 32 A N 1.231 123.998 122.820 -0.088 0.000 1.851 32 A HA -0.251 4.066 4.320 -0.006 0.000 0.216 32 A C 2.511 180.079 177.584 -0.026 0.000 1.195 32 A CA 2.786 54.806 52.037 -0.028 0.000 0.622 32 A CB -0.983 18.074 19.000 0.095 0.000 0.831 32 A HN 0.494 nan 8.150 nan 0.000 0.444 33 E N -0.454 119.740 120.200 -0.009 0.000 2.097 33 E HA -0.082 4.265 4.350 -0.006 0.000 0.196 33 E C 2.317 178.896 176.600 -0.034 0.000 1.000 33 E CA 2.495 58.890 56.400 -0.008 0.000 0.804 33 E CB -1.257 28.442 29.700 -0.001 0.000 0.740 33 E HN 1.094 nan 8.360 nan 0.000 0.454 34 A N 0.352 123.134 122.820 -0.063 0.000 1.877 34 A HA 0.028 4.344 4.320 -0.006 0.000 0.216 34 A C 2.542 180.067 177.584 -0.098 0.000 1.186 34 A CA 1.540 53.528 52.037 -0.081 0.000 0.620 34 A CB -0.413 18.528 19.000 -0.099 0.000 0.822 34 A HN 0.517 nan 8.150 nan 0.000 0.443 35 I N -0.402 120.091 120.570 -0.128 0.000 2.118 35 I HA -0.313 3.854 4.170 -0.006 0.000 0.241 35 I C 2.377 178.446 176.117 -0.081 0.000 1.070 35 I CA 1.741 62.968 61.300 -0.121 0.000 1.327 35 I CB -0.345 37.568 38.000 -0.146 0.000 1.034 35 I HN 0.309 nan 8.210 nan 0.000 0.405 36 I N 0.433 120.988 120.570 -0.024 0.000 2.226 36 I HA -0.229 3.938 4.170 -0.006 0.000 0.245 36 I C 2.649 178.736 176.117 -0.049 0.000 1.100 36 I CA 1.647 62.953 61.300 0.009 0.000 1.374 36 I CB -0.830 37.220 38.000 0.084 0.000 1.057 36 I HN 0.296 nan 8.210 nan 0.000 0.413 37 G N 0.400 109.174 108.800 -0.044 0.000 2.476 37 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.218 37 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.218 37 G C 1.802 176.657 174.900 -0.074 0.000 1.164 37 G CA 0.647 45.718 45.100 -0.049 0.000 0.768 37 G HN 0.267 nan 8.290 nan 0.000 0.560 38 R N -0.415 120.028 120.500 -0.094 0.000 2.091 38 R HA -0.074 4.262 4.340 -0.006 0.000 0.238 38 R C 2.741 178.957 176.300 -0.141 0.000 1.136 38 R CA 1.402 57.436 56.100 -0.111 0.000 0.959 38 R CB -0.506 29.725 30.300 -0.116 0.000 0.856 38 R HN 0.336 nan 8.270 nan 0.000 0.437 39 V N 0.872 120.660 119.914 -0.209 0.000 2.295 39 V HA -0.269 3.847 4.120 -0.006 0.000 0.246 39 V C 2.252 178.222 176.094 -0.207 0.000 1.049 39 V CA 1.773 63.886 62.300 -0.312 0.000 1.024 39 V CB -0.499 30.900 31.823 -0.707 0.000 0.648 39 V HN 0.383 nan 8.190 nan 0.000 0.447 40 Q N -0.302 119.410 119.800 -0.146 0.000 2.084 40 Q HA -0.162 4.175 4.340 -0.006 0.000 0.202 40 Q C 2.423 178.400 176.000 -0.037 0.000 0.978 40 Q CA 1.745 57.506 55.803 -0.070 0.000 0.844 40 Q CB -0.403 28.314 28.738 -0.036 0.000 0.898 40 Q HN 0.685 nan 8.270 nan 0.000 0.426 41 A N 1.333 124.129 122.820 -0.040 0.000 1.877 41 A HA -0.233 4.084 4.320 -0.006 0.000 0.216 41 A C 2.378 179.970 177.584 0.013 0.000 1.186 41 A CA 2.080 54.112 52.037 -0.009 0.000 0.620 41 A CB -1.067 17.913 19.000 -0.033 0.000 0.822 41 A HN 0.403 nan 8.150 nan 0.000 0.443 42 R N -0.623 119.857 120.500 -0.033 0.000 2.091 42 R HA -0.025 4.312 4.340 -0.006 0.000 0.238 42 R C 2.235 178.551 176.300 0.026 0.000 1.136 42 R CA 1.881 57.973 56.100 -0.014 0.000 0.959 42 R CB -1.841 28.420 30.300 -0.064 0.000 0.856 42 R HN 0.408 nan 8.270 nan 0.000 0.437 43 V N 0.678 120.586 119.914 -0.010 0.000 2.295 43 V HA -0.171 3.945 4.120 -0.006 0.000 0.246 43 V C 3.001 179.109 176.094 0.023 0.000 1.049 43 V CA 1.810 64.110 62.300 0.000 0.000 1.024 43 V CB -0.899 30.911 31.823 -0.021 0.000 0.648 43 V HN 0.758 nan 8.190 nan 0.000 0.447 44 A N -0.810 122.029 122.820 0.030 0.000 1.851 44 A HA -0.301 4.016 4.320 -0.006 0.000 0.216 44 A C 2.170 179.785 177.584 0.052 0.000 1.195 44 A CA 2.308 54.366 52.037 0.035 0.000 0.622 44 A CB -0.969 nan 19.000 nan 0.000 0.831 44 A HN 0.596 nan 8.150 nan 0.000 0.444 45 Y N 0.867 121.152 120.300 -0.025 0.000 2.081 45 Y HA -0.156 4.391 4.550 -0.006 0.000 0.280 45 Y C 1.357 177.247 175.900 -0.017 0.000 1.163 45 Y CA 1.989 60.077 58.100 -0.021 0.000 1.135 45 Y CB -0.149 38.296 38.460 -0.025 0.000 0.970 45 Y HN 0.456 nan 8.280 nan 0.000 0.498 46 E N -1.043 119.242 120.200 0.142 0.000 2.602 46 E HA 0.303 4.649 4.350 -0.006 0.000 0.255 46 E C 0.510 177.112 176.600 0.003 0.000 1.268 46 E CA 0.371 56.801 56.400 0.050 0.000 1.007 46 E CB 0.280 30.035 29.700 0.092 0.000 1.208 46 E HN 0.256 nan 8.360 nan 0.000 0.584 47 E N 0.831 121.029 120.200 -0.003 0.000 2.411 47 E HA 0.168 4.515 4.350 -0.006 0.000 0.204 47 E C 0.116 176.720 176.600 0.005 0.000 1.059 47 E CA -0.200 56.195 56.400 -0.009 0.000 1.112 47 E CB -0.863 nan 29.700 nan 0.000 1.168 47 E HN 0.332 nan 8.360 nan 0.000 0.445 48 I N 2.179 122.758 120.570 0.014 0.000 2.769 48 I HA -0.009 4.157 4.170 -0.006 0.000 0.285 48 I C 1.673 177.799 176.117 0.015 0.000 1.173 48 I CA 0.896 62.207 61.300 0.019 0.000 1.389 48 I CB 0.639 38.651 38.000 0.020 0.000 1.404 48 I HN 0.378 nan 8.210 nan 0.000 0.544 49 T N -0.051 114.514 114.554 0.018 0.000 2.969 49 T HA 0.017 4.363 4.350 -0.006 0.000 0.250 49 T C 0.645 175.354 174.700 0.016 0.000 1.021 49 T CA -0.288 61.820 62.100 0.014 0.000 1.003 49 T CB 0.200 69.076 68.868 0.014 0.000 1.040 49 T HN 0.553 nan 8.240 nan 0.000 0.492 50 D N 1.569 121.989 120.400 0.033 0.000 2.339 50 D HA 0.085 4.721 4.640 -0.006 0.000 0.256 50 D C 0.872 177.177 176.300 0.009 0.000 1.214 50 D CA -0.354 53.678 54.000 0.054 0.000 0.877 50 D CB 1.077 41.941 40.800 0.107 0.000 1.111 50 D HN -0.055 nan 8.370 nan 0.000 0.478 51 L N 4.563 125.726 121.223 -0.101 0.000 2.081 51 L HA -0.212 4.124 4.340 -0.006 0.000 0.212 51 L C 1.888 178.550 176.870 -0.346 0.000 1.080 51 L CA 1.567 56.239 54.840 -0.280 0.000 0.754 51 L CB -0.881 40.881 42.059 -0.496 0.000 0.893 51 L HN 0.538 nan 8.230 nan 0.000 0.433 52 F N -0.642 119.331 119.950 0.039 0.000 2.206 52 F HA -0.116 4.407 4.527 -0.007 0.000 0.298 52 F C 2.589 178.416 175.800 0.044 0.000 1.090 52 F CA 0.950 58.973 58.000 0.039 0.000 1.323 52 F CB -1.092 37.924 39.000 0.027 0.000 1.028 52 F HN -0.052 nan 8.300 nan 0.000 0.492 53 E N 0.064 120.378 120.200 0.190 0.000 2.051 53 E HA -0.150 4.196 4.350 -0.006 0.000 0.192 53 E C 2.518 179.167 176.600 0.081 0.000 0.991 53 E CA 1.284 57.752 56.400 0.114 0.000 0.799 53 E CB -1.058 28.693 29.700 0.084 0.000 0.748 53 E HN 0.289 nan 8.360 nan 0.000 0.449 54 V N 0.946 120.897 119.914 0.062 0.000 2.287 54 V HA -0.244 3.872 4.120 -0.006 0.000 0.248 54 V C 2.541 178.736 176.094 0.169 0.000 1.053 54 V CA 2.168 64.511 62.300 0.072 0.000 1.027 54 V CB -0.891 30.978 31.823 0.076 0.000 0.646 54 V HN 0.436 nan 8.190 nan 0.000 0.447 55 S N -0.110 115.680 115.700 0.151 0.000 2.383 55 S HA -0.219 4.247 4.470 -0.006 0.000 0.229 55 S C 2.063 176.776 174.600 0.189 0.000 1.030 55 S CA 1.715 60.023 58.200 0.181 0.000 1.002 55 S CB -0.343 62.906 63.200 0.083 0.000 0.829 55 S HN 0.638 nan 8.310 nan 0.000 0.467 56 A N 0.171 123.078 122.820 0.145 0.000 1.968 56 A HA 0.007 4.324 4.320 -0.006 0.000 0.217 56 A C 2.319 179.953 177.584 0.083 0.000 1.169 56 A CA 1.926 54.031 52.037 0.113 0.000 0.638 56 A CB -1.302 17.757 19.000 0.098 0.000 0.812 56 A HN 0.574 nan 8.150 nan 0.000 0.446 57 T N -1.121 113.465 114.554 0.053 0.000 2.746 57 T HA -0.159 4.187 4.350 -0.006 0.000 0.267 57 T C 1.705 176.381 174.700 -0.039 0.000 1.039 57 T CA 1.748 63.831 62.100 -0.027 0.000 1.142 57 T CB -0.449 68.357 68.868 -0.103 0.000 0.866 57 T HN 0.523 nan 8.240 nan 0.000 0.444 58 Y N 0.991 121.297 120.300 0.011 0.000 2.165 58 Y HA -0.032 4.515 4.550 -0.005 0.000 0.286 58 Y C 2.242 178.155 175.900 0.021 0.000 1.155 58 Y CA 0.706 58.813 58.100 0.012 0.000 1.164 58 Y CB -0.526 37.942 38.460 0.013 0.000 0.978 58 Y HN 0.136 nan 8.280 nan 0.000 0.513 59 L N -1.118 120.217 121.223 0.186 0.000 2.017 59 L HA -0.199 4.137 4.340 -0.006 0.000 0.208 59 L C 2.123 179.044 176.870 0.085 0.000 1.073 59 L CA 1.107 56.022 54.840 0.125 0.000 0.745 59 L CB -0.418 41.701 42.059 0.100 0.000 0.894 59 L HN 0.034 nan 8.230 nan 0.000 0.432 60 V N 0.129 120.077 119.914 0.056 0.000 2.307 60 V HA -0.261 3.855 4.120 -0.006 0.000 0.245 60 V C 2.785 178.885 176.094 0.010 0.000 1.045 60 V CA 1.709 64.024 62.300 0.025 0.000 1.024 60 V CB -1.039 30.789 31.823 0.007 0.000 0.651 60 V HN 0.584 nan 8.190 nan 0.000 0.449 61 A N -0.275 122.541 122.820 -0.007 0.000 1.933 61 A HA -0.208 4.108 4.320 -0.006 0.000 0.218 61 A C 2.382 179.957 177.584 -0.015 0.000 1.175 61 A CA 2.455 54.467 52.037 -0.040 0.000 0.628 61 A CB -0.887 18.058 19.000 -0.092 0.000 0.814 61 A HN 0.520 nan 8.150 nan 0.000 0.444 62 T N 0.192 114.782 114.554 0.061 0.000 2.737 62 T HA 0.044 4.391 4.350 -0.006 0.000 0.265 62 T C 2.270 177.051 174.700 0.134 0.000 1.038 62 T CA 1.447 63.618 62.100 0.119 0.000 1.144 62 T CB -0.444 68.546 68.868 0.204 0.000 0.866 62 T HN 0.581 nan 8.240 nan 0.000 0.434 63 A N 1.990 124.869 122.820 0.098 0.000 1.877 63 A HA -0.128 4.189 4.320 -0.006 0.000 0.216 63 A C 2.367 179.977 177.584 0.045 0.000 1.186 63 A CA 1.433 53.521 52.037 0.085 0.000 0.620 63 A CB -0.503 18.532 19.000 0.059 0.000 0.822 63 A HN 0.412 nan 8.150 nan 0.000 0.443 64 R N -1.133 119.367 120.500 0.001 0.000 2.148 64 R HA 0.222 4.558 4.340 -0.006 0.000 0.227 64 R C 1.308 177.557 176.300 -0.086 0.000 1.103 64 R CA 0.502 56.579 56.100 -0.038 0.000 0.983 64 R CB -0.406 29.866 30.300 -0.046 0.000 0.874 64 R HN 0.745 nan 8.270 nan 0.000 0.451 65 G N -0.846 107.884 108.800 -0.116 0.000 2.545 65 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.216 65 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.216 65 G C -0.434 174.226 174.900 -0.401 0.000 1.314 65 G CA -0.314 44.698 45.100 -0.147 0.000 0.906 65 G HN 0.199 nan 8.290 nan 0.000 0.563 66 Y N -2.984 117.099 120.300 -0.362 0.000 4.884 66 Y HA -0.192 4.354 4.550 -0.006 0.000 0.276 66 Y C 1.390 177.003 175.900 -0.477 0.000 0.915 66 Y CA 0.618 58.464 58.100 -0.425 0.000 1.768 66 Y CB -2.238 36.167 38.460 -0.091 0.000 1.172 66 Y HN 0.776 nan 8.280 nan 0.000 0.470 67 I N 1.566 121.962 120.570 -0.291 0.000 2.337 67 I HA 0.254 4.420 4.170 -0.006 0.000 0.291 67 I C 0.131 176.057 176.117 -0.318 0.000 1.046 67 I CA 0.081 61.264 61.300 -0.196 0.000 1.324 67 I CB 0.122 38.069 38.000 -0.088 0.000 1.409 67 I HN -0.122 nan 8.210 nan 0.000 0.494 68 F N 3.869 123.864 119.950 0.075 0.000 2.575 68 F HA 0.292 4.816 4.527 -0.004 0.000 0.330 68 F C 0.964 176.793 175.800 0.048 0.000 1.056 68 F CA -0.902 57.135 58.000 0.063 0.000 0.964 68 F CB 0.921 39.961 39.000 0.066 0.000 1.258 68 F HN 0.392 nan 8.300 nan 0.000 0.484 69 N N 2.004 120.865 118.700 0.268 0.000 2.454 69 N HA -0.047 4.689 4.740 -0.006 0.000 0.285 69 N C -1.176 174.419 175.510 0.141 0.000 1.233 69 N CA -0.112 53.034 53.050 0.160 0.000 1.036 69 N CB -0.195 38.363 38.487 0.119 0.000 1.423 69 N HN 0.526 nan 8.380 nan 0.000 0.495 70 D N 1.330 121.812 120.400 0.138 0.000 2.387 70 D HA 0.263 4.900 4.640 -0.006 0.000 0.255 70 D C 1.074 177.434 176.300 0.100 0.000 1.081 70 D CA -0.451 53.618 54.000 0.116 0.000 0.994 70 D CB 1.571 42.453 40.800 0.138 0.000 1.127 70 D HN 0.473 nan 8.370 nan 0.000 0.513 71 A N 1.551 124.426 122.820 0.092 0.000 1.917 71 A HA -0.257 4.059 4.320 -0.006 0.000 0.219 71 A C 1.745 179.462 177.584 0.221 0.000 1.182 71 A CA 1.611 53.720 52.037 0.120 0.000 0.633 71 A CB -0.514 18.516 19.000 0.050 0.000 0.819 71 A HN 0.552 nan 8.150 nan 0.000 0.448 72 N N -0.143 118.693 118.700 0.226 0.000 2.025 72 N HA -0.191 4.546 4.740 -0.006 0.000 0.194 72 N C 1.744 177.301 175.510 0.079 0.000 1.044 72 N CA 1.810 54.960 53.050 0.167 0.000 0.851 72 N CB -0.456 38.107 38.487 0.125 0.000 1.036 72 N HN 0.696 nan 8.380 nan 0.000 0.422 73 K N 0.867 121.318 120.400 0.085 0.000 2.097 73 K HA -0.034 4.283 4.320 -0.006 0.000 0.205 73 K C 1.910 178.543 176.600 0.054 0.000 1.050 73 K CA 0.700 57.023 56.287 0.060 0.000 0.938 73 K CB 0.188 32.730 32.500 0.071 0.000 0.718 73 K HN -0.026 nan 8.250 nan 0.000 0.442 74 R N 0.288 120.831 120.500 0.072 0.000 2.081 74 R HA -0.066 4.271 4.340 -0.006 0.000 0.235 74 R C 2.249 178.586 176.300 0.062 0.000 1.131 74 R CA 1.691 57.832 56.100 0.067 0.000 0.960 74 R CB -1.027 29.320 30.300 0.077 0.000 0.856 74 R HN 0.291 nan 8.270 nan 0.000 0.436 75 T N 1.304 115.903 114.554 0.075 0.000 2.684 75 T HA -0.135 4.211 4.350 -0.006 0.000 0.267 75 T C 1.906 176.603 174.700 -0.006 0.000 1.036 75 T CA 1.638 63.760 62.100 0.037 0.000 1.148 75 T CB -0.280 68.566 68.868 -0.037 0.000 0.863 75 T HN 0.372 nan 8.240 nan 0.000 0.436 76 A N 1.512 124.323 122.820 -0.017 0.000 1.858 76 A HA -0.040 4.277 4.320 -0.006 0.000 0.216 76 A C 2.250 179.834 177.584 -0.000 0.000 1.190 76 A CA 1.405 53.431 52.037 -0.019 0.000 0.617 76 A CB -1.000 17.990 19.000 -0.017 0.000 0.827 76 A HN 0.370 nan 8.150 nan 0.000 0.443 77 L N 0.703 121.934 121.223 0.014 0.000 1.971 77 L HA -0.230 4.106 4.340 -0.006 0.000 0.215 77 L C 1.881 178.764 176.870 0.023 0.000 1.072 77 L CA 2.508 57.361 54.840 0.021 0.000 0.758 77 L CB -1.114 40.963 42.059 0.029 0.000 0.889 77 L HN 0.393 nan 8.230 nan 0.000 0.433 78 N N -0.544 118.171 118.700 0.026 0.000 2.223 78 N HA -0.160 4.576 4.740 -0.006 0.000 0.185 78 N C 2.063 177.591 175.510 0.031 0.000 1.016 78 N CA 1.445 54.511 53.050 0.026 0.000 0.863 78 N CB -0.501 38.006 38.487 0.033 0.000 0.983 78 N HN 0.651 nan 8.380 nan 0.000 0.429 79 S N 0.444 116.161 115.700 0.030 0.000 2.368 79 S HA -0.051 4.415 4.470 -0.006 0.000 0.225 79 S C 2.110 176.750 174.600 0.066 0.000 1.030 79 S CA 1.191 59.416 58.200 0.042 0.000 0.999 79 S CB -0.389 62.822 63.200 0.018 0.000 0.844 79 S HN 0.318 nan 8.310 nan 0.000 0.459 80 A N 1.458 124.303 122.820 0.041 0.000 1.898 80 A HA 0.145 4.461 4.320 -0.006 0.000 0.216 80 A C 2.223 179.865 177.584 0.096 0.000 1.181 80 A CA 1.451 53.519 52.037 0.052 0.000 0.620 80 A CB -0.729 18.284 19.000 0.023 0.000 0.819 80 A HN 0.490 nan 8.150 nan 0.000 0.442 81 L N -1.164 120.083 121.223 0.039 0.000 2.109 81 L HA -0.016 4.320 4.340 -0.006 0.000 0.207 81 L C 2.336 179.195 176.870 -0.018 0.000 1.086 81 L CA 1.291 56.116 54.840 -0.025 0.000 0.760 81 L CB -1.097 40.931 42.059 -0.052 0.000 0.910 81 L HN 0.416 nan 8.230 nan 0.000 0.437 82 L N -1.196 120.041 121.223 0.023 0.000 2.046 82 L HA -0.241 4.095 4.340 -0.006 0.000 0.208 82 L C 2.435 179.316 176.870 0.018 0.000 1.077 82 L CA 1.583 56.432 54.840 0.015 0.000 0.747 82 L CB -0.673 41.408 42.059 0.037 0.000 0.896 82 L HN 0.264 nan 8.230 nan 0.000 0.432 83 F N -0.636 119.283 119.950 -0.050 0.000 2.095 83 F HA -0.248 4.278 4.527 -0.002 0.000 0.298 83 F C 2.065 177.818 175.800 -0.079 0.000 1.104 83 F CA 1.802 59.766 58.000 -0.059 0.000 1.232 83 F CB -0.313 38.657 39.000 -0.051 0.000 0.987 83 F HN 0.017 nan 8.300 nan 0.000 0.475 84 L N 0.874 122.094 121.223 -0.005 0.000 1.989 84 L HA -0.246 4.090 4.340 -0.006 0.000 0.211 84 L C 2.872 179.603 176.870 -0.232 0.000 1.071 84 L CA 2.054 56.821 54.840 -0.123 0.000 0.749 84 L CB -0.766 41.271 42.059 -0.038 0.000 0.890 84 L HN 0.248 nan 8.230 nan 0.000 0.431 85 R N -0.006 120.384 120.500 -0.183 0.000 2.115 85 R HA -0.128 4.208 4.340 -0.006 0.000 0.230 85 R C 2.039 178.238 176.300 -0.169 0.000 1.111 85 R CA 0.878 56.881 56.100 -0.161 0.000 0.976 85 R CB -0.506 29.719 30.300 -0.124 0.000 0.870 85 R HN 0.329 nan 8.270 nan 0.000 0.445 86 R N 0.624 120.998 120.500 -0.210 0.000 2.280 86 R HA 0.073 4.409 4.340 -0.006 0.000 0.207 86 R C 0.563 176.697 176.300 -0.277 0.000 1.043 86 R CA 0.635 56.607 56.100 -0.212 0.000 1.006 86 R CB -0.095 30.091 30.300 -0.190 0.000 0.885 86 R HN 0.410 nan 8.270 nan 0.000 0.467 87 N N -0.077 118.399 118.700 -0.374 0.000 2.321 87 N HA 0.064 4.801 4.740 -0.006 0.000 0.242 87 N C 0.338 175.729 175.510 -0.199 0.000 1.141 87 N CA 0.494 53.341 53.050 -0.339 0.000 0.864 87 N CB 1.603 39.766 38.487 -0.539 0.000 1.100 87 N HN 0.309 nan 8.380 nan 0.000 0.510 88 G N 0.271 108.979 108.800 -0.154 0.000 2.157 88 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.248 88 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.248 88 G C -0.037 174.818 174.900 -0.074 0.000 0.979 88 G CA -0.153 44.890 45.100 -0.095 0.000 0.650 88 G HN 0.178 nan 8.290 nan 0.000 0.529 89 V N 1.929 121.784 119.914 -0.098 0.000 2.407 89 V HA 0.422 4.539 4.120 -0.006 0.000 0.278 89 V C 0.653 176.688 176.094 -0.099 0.000 1.037 89 V CA -0.835 61.420 62.300 -0.075 0.000 0.900 89 V CB 1.760 33.540 31.823 -0.072 0.000 0.983 89 V HN 0.346 nan 8.190 nan 0.000 0.459 90 Q N 2.669 122.444 119.800 -0.042 0.000 2.332 90 Q HA 0.417 4.753 4.340 -0.006 0.000 0.263 90 Q C -0.578 175.354 176.000 -0.113 0.000 0.979 90 Q CA 0.128 55.918 55.803 -0.022 0.000 0.885 90 Q CB 1.968 30.747 28.738 0.070 0.000 1.218 90 Q HN 0.552 nan 8.270 nan 0.000 0.405 91 V N 4.127 123.937 119.914 -0.173 0.000 3.001 91 V HA 0.679 4.795 4.120 -0.006 0.000 0.314 91 V C -0.815 175.250 176.094 -0.049 0.000 1.099 91 V CA -0.594 61.415 62.300 -0.484 0.000 0.989 91 V CB 1.874 33.352 31.823 -0.574 0.000 1.040 91 V HN 0.728 nan 8.190 nan 0.000 0.434 92 F N -0.048 119.910 119.950 0.013 0.000 2.711 92 F HA 0.705 5.230 4.527 -0.004 0.000 0.313 92 F C -1.035 174.859 175.800 0.157 0.000 1.141 92 F CA -1.282 56.780 58.000 0.103 0.000 0.941 92 F CB 1.184 40.260 39.000 0.127 0.000 1.349 92 F HN 0.405 nan 8.300 nan 0.000 0.464 93 D N 0.882 121.486 120.400 0.340 0.000 2.225 93 D HA 0.491 5.128 4.640 -0.006 0.000 0.248 93 D C -1.114 175.355 176.300 0.282 0.000 1.096 93 D CA 0.325 54.452 54.000 0.213 0.000 0.863 93 D CB 1.725 42.612 40.800 0.145 0.000 1.156 93 D HN 0.740 nan 8.370 nan 0.000 0.450 94 S N 2.818 118.622 115.700 0.173 0.000 2.526 94 S HA 0.469 4.936 4.470 -0.006 0.000 0.293 94 S C -1.961 172.691 174.600 0.088 0.000 1.092 94 S CA -1.577 56.718 58.200 0.158 0.000 0.980 94 S CB 1.648 64.901 63.200 0.089 0.000 1.048 94 S HN 0.277 nan 8.310 nan 0.000 0.483 95 P HA -0.061 nan 4.420 nan 0.000 0.219 95 P C 0.815 178.134 177.300 0.032 0.000 1.146 95 P CA 0.996 64.126 63.100 0.050 0.000 0.808 95 P CB 0.188 31.914 31.700 0.042 0.000 0.779 96 E N -0.591 119.623 120.200 0.023 0.000 2.153 96 E HA -0.143 4.204 4.350 -0.006 0.000 0.194 96 E C 1.828 178.428 176.600 -0.000 0.000 0.988 96 E CA 0.762 57.163 56.400 0.002 0.000 0.811 96 E CB -0.589 29.101 29.700 -0.017 0.000 0.746 96 E HN 0.255 nan 8.360 nan 0.000 0.466 97 L N 0.239 121.467 121.223 0.008 0.000 2.191 97 L HA -0.181 4.155 4.340 -0.006 0.000 0.212 97 L C 2.469 179.349 176.870 0.016 0.000 1.103 97 L CA 0.873 55.721 54.840 0.013 0.000 0.769 97 L CB -0.412 41.666 42.059 0.031 0.000 0.908 97 L HN 0.147 nan 8.230 nan 0.000 0.438 98 A N -0.098 122.734 122.820 0.021 0.000 1.877 98 A HA -0.218 4.098 4.320 -0.006 0.000 0.216 98 A C 1.972 179.561 177.584 0.010 0.000 1.186 98 A CA 2.003 54.053 52.037 0.021 0.000 0.620 98 A CB -0.454 18.562 19.000 0.028 0.000 0.822 98 A HN 0.310 nan 8.150 nan 0.000 0.443 99 D N -0.784 119.617 120.400 0.003 0.000 2.183 99 D HA -0.050 4.587 4.640 -0.006 0.000 0.203 99 D C 1.803 178.097 176.300 -0.011 0.000 0.969 99 D CA 0.623 54.619 54.000 -0.007 0.000 0.842 99 D CB -0.248 40.546 40.800 -0.010 0.000 0.957 99 D HN 0.278 nan 8.370 nan 0.000 0.484 100 L N 0.770 121.988 121.223 -0.008 0.000 2.012 100 L HA -0.162 4.175 4.340 -0.006 0.000 0.210 100 L C 2.148 179.014 176.870 -0.008 0.000 1.073 100 L CA 1.728 56.561 54.840 -0.011 0.000 0.748 100 L CB -0.929 41.123 42.059 -0.011 0.000 0.891 100 L HN -0.016 nan 8.230 nan 0.000 0.431 101 T N -1.408 113.146 114.554 -0.001 0.000 2.788 101 T HA -0.158 4.189 4.350 -0.006 0.000 0.268 101 T C 1.974 176.672 174.700 -0.004 0.000 1.044 101 T CA 1.482 63.583 62.100 0.000 0.000 1.139 101 T CB -0.466 68.409 68.868 0.010 0.000 0.867 101 T HN 0.192 nan 8.240 nan 0.000 0.454 102 V N 1.711 121.621 119.914 -0.007 0.000 2.233 102 V HA -0.143 3.973 4.120 -0.006 0.000 0.247 102 V C 2.944 179.026 176.094 -0.020 0.000 1.050 102 V CA 2.116 64.407 62.300 -0.016 0.000 1.010 102 V CB -1.463 30.345 31.823 -0.025 0.000 0.637 102 V HN 0.595 nan 8.190 nan 0.000 0.444 103 G N -0.770 108.017 108.800 -0.021 0.000 2.448 103 G HA2 -0.162 3.795 3.960 -0.006 0.000 0.219 103 G HA3 -0.162 3.795 3.960 -0.006 0.000 0.219 103 G C 1.702 176.590 174.900 -0.020 0.000 1.127 103 G CA 1.064 46.150 45.100 -0.023 0.000 0.766 103 G HN 0.633 nan 8.290 nan 0.000 0.552 104 A N 1.133 123.943 122.820 -0.017 0.000 1.897 104 A HA 0.363 4.680 4.320 -0.006 0.000 0.215 104 A C 2.807 180.381 177.584 -0.016 0.000 1.181 104 A CA 1.987 54.014 52.037 -0.017 0.000 0.620 104 A CB -0.730 18.260 19.000 -0.016 0.000 0.821 104 A HN 0.704 nan 8.150 nan 0.000 0.443 105 A N -0.277 122.535 122.820 -0.014 0.000 1.933 105 A HA -0.090 4.226 4.320 -0.006 0.000 0.218 105 A C 2.308 179.885 177.584 -0.012 0.000 1.175 105 A CA 2.397 54.427 52.037 -0.011 0.000 0.628 105 A CB -1.129 17.867 19.000 -0.007 0.000 0.814 105 A HN 0.782 nan 8.150 nan 0.000 0.444 106 T N -4.914 109.631 114.554 -0.015 0.000 3.081 106 T HA 0.407 4.753 4.350 -0.006 0.000 0.250 106 T C 1.396 176.087 174.700 -0.016 0.000 1.100 106 T CA 1.065 63.156 62.100 -0.016 0.000 1.038 106 T CB 0.181 69.036 68.868 -0.023 0.000 0.962 106 T HN 1.697 nan 8.240 nan 0.000 0.516 107 G N 1.267 110.056 108.800 -0.017 0.000 2.179 107 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.260 107 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.260 107 G C 0.581 175.469 174.900 -0.020 0.000 0.977 107 G CA 0.487 45.577 45.100 -0.017 0.000 0.641 107 G HN 0.533 nan 8.290 nan 0.000 0.533 108 E N -0.567 119.619 120.200 -0.023 0.000 2.150 108 E HA 0.110 4.456 4.350 -0.006 0.000 0.193 108 E C 1.108 177.694 176.600 -0.024 0.000 0.985 108 E CA 0.860 57.244 56.400 -0.026 0.000 0.814 108 E CB 0.109 29.790 29.700 -0.031 0.000 0.752 108 E HN 0.534 nan 8.360 nan 0.000 0.466 109 I N 1.060 121.617 120.570 -0.022 0.000 2.382 109 I HA 0.157 4.323 4.170 -0.006 0.000 0.286 109 I C 0.202 176.307 176.117 -0.020 0.000 1.002 109 I CA -0.696 60.592 61.300 -0.021 0.000 1.135 109 I CB 1.012 38.999 38.000 -0.021 0.000 1.288 109 I HN -0.060 nan 8.210 nan 0.000 0.448 110 S N 5.212 120.901 115.700 -0.019 0.000 2.596 110 S HA 0.245 4.711 4.470 -0.006 0.000 0.260 110 S C 1.506 176.095 174.600 -0.019 0.000 1.336 110 S CA -0.600 57.590 58.200 -0.018 0.000 0.993 110 S CB 1.225 64.416 63.200 -0.016 0.000 0.923 110 S HN 0.403 nan 8.310 nan 0.000 0.567 111 V N 0.745 120.647 119.914 -0.020 0.000 2.332 111 V HA -0.164 3.952 4.120 -0.006 0.000 0.248 111 V C 2.676 178.758 176.094 -0.020 0.000 1.055 111 V CA 2.184 64.470 62.300 -0.023 0.000 1.038 111 V CB -1.962 29.846 31.823 -0.025 0.000 0.651 111 V HN 0.883 nan 8.190 nan 0.000 0.450 112 S N 0.739 116.429 115.700 -0.017 0.000 2.353 112 S HA -0.207 4.259 4.470 -0.006 0.000 0.222 112 S C 2.272 176.863 174.600 -0.014 0.000 1.035 112 S CA 1.946 60.138 58.200 -0.014 0.000 1.025 112 S CB -0.442 62.751 63.200 -0.011 0.000 0.902 112 S HN 0.711 nan 8.310 nan 0.000 0.440 113 S N 1.173 116.864 115.700 -0.016 0.000 2.368 113 S HA -0.089 4.377 4.470 -0.006 0.000 0.225 113 S C 2.042 176.631 174.600 -0.019 0.000 1.030 113 S CA 1.215 59.405 58.200 -0.017 0.000 0.999 113 S CB -0.592 62.597 63.200 -0.019 0.000 0.844 113 S HN 0.331 nan 8.310 nan 0.000 0.459 114 V N 2.410 122.313 119.914 -0.019 0.000 2.252 114 V HA -0.290 3.826 4.120 -0.006 0.000 0.249 114 V C 2.753 178.838 176.094 -0.015 0.000 1.056 114 V CA 1.901 64.190 62.300 -0.018 0.000 1.022 114 V CB -1.418 30.394 31.823 -0.019 0.000 0.641 114 V HN 0.571 nan 8.190 nan 0.000 0.445 115 A N 0.209 123.021 122.820 -0.013 0.000 1.883 115 A HA -0.305 4.012 4.320 -0.006 0.000 0.217 115 A C 1.921 179.502 177.584 -0.005 0.000 1.186 115 A CA 2.422 54.456 52.037 -0.005 0.000 0.624 115 A CB -0.856 18.140 19.000 -0.006 0.000 0.822 115 A HN 0.592 nan 8.150 nan 0.000 0.444 116 D N -0.980 119.413 120.400 -0.012 0.000 2.178 116 D HA -0.064 4.572 4.640 -0.006 0.000 0.201 116 D C 1.933 178.215 176.300 -0.031 0.000 0.980 116 D CA 1.658 55.649 54.000 -0.015 0.000 0.842 116 D CB -0.392 40.399 40.800 -0.014 0.000 0.948 116 D HN 0.416 nan 8.370 nan 0.000 0.472 117 T N 0.355 114.886 114.554 -0.038 0.000 2.777 117 T HA -0.037 4.309 4.350 -0.006 0.000 0.266 117 T C 2.036 176.672 174.700 -0.107 0.000 1.040 117 T CA 0.550 62.611 62.100 -0.065 0.000 1.141 117 T CB -0.211 68.624 68.868 -0.056 0.000 0.868 117 T HN 0.124 nan 8.240 nan 0.000 0.444 118 L N 0.386 121.573 121.223 -0.061 0.000 2.046 118 L HA -0.054 4.282 4.340 -0.006 0.000 0.208 118 L C 2.896 179.737 176.870 -0.048 0.000 1.077 118 L CA 1.302 56.120 54.840 -0.036 0.000 0.747 118 L CB -0.500 41.612 42.059 0.088 0.000 0.896 118 L HN 0.131 nan 8.230 nan 0.000 0.432 119 R N 0.387 120.880 120.500 -0.012 0.000 2.081 119 R HA -0.206 4.130 4.340 -0.006 0.000 0.235 119 R C 2.512 178.792 176.300 -0.033 0.000 1.131 119 R CA 1.692 57.795 56.100 0.005 0.000 0.960 119 R CB -0.137 30.170 30.300 0.011 0.000 0.856 119 R HN 0.257 nan 8.270 nan 0.000 0.436 120 R N 0.507 120.967 120.500 -0.067 0.000 2.073 120 R HA -0.115 4.221 4.340 -0.006 0.000 0.234 120 R C 2.252 178.479 176.300 -0.121 0.000 1.134 120 R CA 1.443 57.502 56.100 -0.069 0.000 0.952 120 R CB -0.366 29.897 30.300 -0.062 0.000 0.850 120 R HN 0.218 nan 8.270 nan 0.000 0.433 121 L N -0.328 120.716 121.223 -0.298 0.000 1.994 121 L HA -0.097 4.240 4.340 -0.006 0.000 0.208 121 L C 0.459 177.021 176.870 -0.514 0.000 1.071 121 L CA 1.008 55.504 54.840 -0.573 0.000 0.745 121 L CB -0.285 41.067 42.059 -1.178 0.000 0.892 121 L HN 0.162 nan 8.230 nan 0.000 0.431 122 Y N -1.104 119.173 120.300 -0.037 0.000 2.587 122 Y HA 0.670 5.216 4.550 -0.007 0.000 0.337 122 Y C 0.672 176.591 175.900 0.031 0.000 1.065 122 Y CA -1.183 56.914 58.100 -0.004 0.000 1.126 122 Y CB 0.747 39.157 38.460 -0.084 0.000 1.279 122 Y HN 0.113 nan 8.280 nan 0.000 0.489 123 G N 0.003 108.927 108.800 0.206 0.000 2.690 123 G HA2 0.071 4.028 3.960 -0.006 0.000 0.686 123 G HA3 0.071 4.028 3.960 -0.006 0.000 0.686 123 G C -0.267 174.685 174.900 0.085 0.000 1.277 123 G CA -0.162 45.009 45.100 0.119 0.000 0.799 123 G HN 0.686 nan 8.290 nan 0.000 0.613 124 S N 0.248 115.985 115.700 0.061 0.000 3.414 124 S HA 0.697 5.163 4.470 -0.006 0.000 0.193 124 S C 1.339 175.958 174.600 0.032 0.000 0.825 124 S CA 0.994 59.221 58.200 0.046 0.000 0.837 124 S CB -0.218 63.007 63.200 0.042 0.000 0.940 124 S HN 2.147 nan 8.310 nan 0.000 0.639 125 A N 3.233 126.069 122.820 0.027 0.000 2.450 125 A HA 0.503 4.819 4.320 -0.006 0.000 0.255 125 A C -0.467 177.128 177.584 0.019 0.000 1.096 125 A CA -0.265 51.784 52.037 0.020 0.000 0.778 125 A CB -0.215 nan 19.000 nan 0.000 1.031 125 A HN 0.516 nan 8.150 nan 0.000 0.494 126 D N 0.000 120.409 120.400 0.016 0.000 6.856 126 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 126 D CA 0.000 54.008 54.000 0.014 0.000 0.868 126 D CB 0.000 40.808 40.800 0.013 0.000 0.688 126 D HN 0.000 nan 8.370 nan 0.000 0.683