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 1yke_1_B DATA FIRST_RESID 3 DATA SEQUENCE DRLTQLQICL DQMTEQFCAT LNYIDKNHGF ERLXXXXXXX XXXXXTVVPP DATA SEQUENCE EEFSNTIDEL STDIILKTRQ INKLIDSLPG VDVSAEEQLR KIDMLQKKLV DATA SEQUENCE EVEDEKIEAI KKKEKLLRHV DSLIEDFVDG I 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.295 176.300 -0.009 0.000 2.045 3 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 3 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 4 R N -0.740 119.755 120.500 -0.010 0.000 3.372 4 R HA 0.210 4.540 4.340 -0.016 0.000 0.150 4 R C 1.577 177.869 176.300 -0.012 0.000 0.739 4 R CA -0.194 55.900 56.100 -0.011 0.000 1.041 4 R CB -0.191 30.103 30.300 -0.009 0.000 1.530 4 R HN 0.073 nan 8.270 nan 0.000 0.534 5 L N 2.100 123.316 121.223 -0.012 0.000 2.265 5 L HA -0.083 4.248 4.340 -0.016 0.000 0.215 5 L C 1.975 178.836 176.870 -0.015 0.000 1.117 5 L CA 2.357 57.189 54.840 -0.013 0.000 0.782 5 L CB -0.438 41.614 42.059 -0.012 0.000 0.914 5 L HN 0.391 nan 8.230 nan 0.000 0.441 6 T N -3.289 111.257 114.554 -0.014 0.000 3.031 6 T HA -0.110 4.231 4.350 -0.016 0.000 0.254 6 T C 1.708 176.398 174.700 -0.016 0.000 1.060 6 T CA 0.586 62.677 62.100 -0.015 0.000 1.135 6 T CB -0.436 68.424 68.868 -0.013 0.000 0.896 6 T HN 0.664 nan 8.240 nan 0.000 0.472 7 Q N 0.310 120.101 119.800 -0.015 0.000 2.364 7 Q HA 0.053 4.383 4.340 -0.016 0.000 0.207 7 Q C 2.135 178.124 176.000 -0.020 0.000 0.970 7 Q CA 0.772 56.565 55.803 -0.016 0.000 0.888 7 Q CB -0.423 28.307 28.738 -0.013 0.000 0.951 7 Q HN 0.487 nan 8.270 nan 0.000 0.469 8 L N 0.748 121.959 121.223 -0.021 0.000 2.022 8 L HA -0.092 4.238 4.340 -0.016 0.000 0.204 8 L C 2.439 179.290 176.870 -0.031 0.000 1.076 8 L CA 1.767 56.591 54.840 -0.025 0.000 0.749 8 L CB -0.543 41.502 42.059 -0.023 0.000 0.903 8 L HN 0.185 nan 8.230 nan 0.000 0.439 9 Q N -0.337 119.445 119.800 -0.029 0.000 2.156 9 Q HA -0.283 4.048 4.340 -0.016 0.000 0.211 9 Q C 2.267 178.247 176.000 -0.034 0.000 0.995 9 Q CA 2.498 58.282 55.803 -0.032 0.000 0.877 9 Q CB -0.392 28.331 28.738 -0.025 0.000 0.920 9 Q HN 0.591 nan 8.270 nan 0.000 0.416 10 I N -0.338 120.216 120.570 -0.028 0.000 2.113 10 I HA -0.348 3.813 4.170 -0.016 0.000 0.238 10 I C 2.557 178.654 176.117 -0.032 0.000 1.070 10 I CA 0.849 62.133 61.300 -0.026 0.000 1.332 10 I CB -0.364 37.624 38.000 -0.020 0.000 1.044 10 I HN 0.371 nan 8.210 nan 0.000 0.402 11 C N 0.721 120.002 119.300 -0.032 0.000 2.401 11 C HA -0.165 4.285 4.460 -0.016 0.000 0.286 11 C C 2.630 177.587 174.990 -0.055 0.000 1.332 11 C CA 0.942 59.938 59.018 -0.037 0.000 1.795 11 C CB -1.173 26.548 27.740 -0.032 0.000 1.922 11 C HN 0.495 nan 8.230 nan 0.000 0.520 12 L N -0.566 120.620 121.223 -0.063 0.000 2.492 12 L HA 0.069 4.400 4.340 -0.016 0.000 0.223 12 L C 2.011 178.820 176.870 -0.102 0.000 1.132 12 L CA 1.253 56.037 54.840 -0.093 0.000 0.850 12 L CB -0.568 41.439 42.059 -0.087 0.000 0.966 12 L HN 0.255 nan 8.230 nan 0.000 0.454 13 D N -0.326 120.032 120.400 -0.070 0.000 2.120 13 D HA -0.163 4.467 4.640 -0.016 0.000 0.202 13 D C 1.940 178.205 176.300 -0.059 0.000 0.972 13 D CA 1.015 54.979 54.000 -0.060 0.000 0.837 13 D CB 0.122 40.900 40.800 -0.037 0.000 0.989 13 D HN 0.474 nan 8.370 nan 0.000 0.469 14 Q N 0.162 119.933 119.800 -0.049 0.000 2.082 14 Q HA -0.215 4.115 4.340 -0.016 0.000 0.211 14 Q C 2.376 178.350 176.000 -0.044 0.000 1.002 14 Q CA 1.425 57.208 55.803 -0.033 0.000 0.868 14 Q CB -0.197 28.525 28.738 -0.027 0.000 0.931 14 Q HN 0.341 nan 8.270 nan 0.000 0.414 15 M N 0.090 119.627 119.600 -0.105 0.000 2.073 15 M HA -0.184 4.286 4.480 -0.016 0.000 0.258 15 M C 2.272 178.431 176.300 -0.235 0.000 1.070 15 M CA 1.930 57.104 55.300 -0.209 0.000 1.103 15 M CB -0.629 31.722 32.600 -0.414 0.000 1.321 15 M HN 0.331 nan 8.290 nan 0.000 0.405 16 T N -0.399 114.028 114.554 -0.212 0.000 2.803 16 T HA -0.172 4.169 4.350 -0.016 0.000 0.269 16 T C 1.473 176.184 174.700 0.019 0.000 1.052 16 T CA 1.473 63.508 62.100 -0.109 0.000 1.136 16 T CB -0.458 68.361 68.868 -0.081 0.000 0.864 16 T HN 0.517 nan 8.240 nan 0.000 0.467 17 E N 0.811 121.017 120.200 0.010 0.000 2.107 17 E HA -0.110 4.231 4.350 -0.016 0.000 0.191 17 E C 2.286 178.931 176.600 0.076 0.000 0.982 17 E CA 0.773 57.195 56.400 0.037 0.000 0.809 17 E CB -0.111 29.598 29.700 0.015 0.000 0.756 17 E HN 0.376 nan 8.360 nan 0.000 0.459 18 Q N -0.491 119.374 119.800 0.110 0.000 2.432 18 Q HA -0.020 4.310 4.340 -0.016 0.000 0.205 18 Q C 0.877 177.021 176.000 0.239 0.000 0.945 18 Q CA 0.559 56.446 55.803 0.140 0.000 0.924 18 Q CB 0.172 28.990 28.738 0.133 0.000 1.016 18 Q HN 0.124 nan 8.270 nan 0.000 0.503 19 F N -1.901 118.040 119.950 -0.016 0.000 2.797 19 F HA 0.083 4.598 4.527 -0.022 0.000 0.302 19 F C 1.316 177.113 175.800 -0.005 0.000 1.130 19 F CA -0.144 57.849 58.000 -0.011 0.000 1.387 19 F CB 0.247 39.242 39.000 -0.009 0.000 1.107 19 F HN 0.196 nan 8.300 nan 0.000 0.577 20 C N -1.832 117.563 119.300 0.159 0.000 3.095 20 C HA 0.395 4.846 4.460 -0.016 0.000 0.472 20 C C 2.678 177.706 174.990 0.063 0.000 1.348 20 C CA 0.553 59.625 59.018 0.090 0.000 2.206 20 C CB -0.762 27.024 27.740 0.076 0.000 3.088 20 C HN 0.331 nan 8.230 nan 0.000 0.599 21 A N 0.101 122.958 122.820 0.061 0.000 2.216 21 A HA -0.030 4.280 4.320 -0.016 0.000 0.214 21 A C 1.915 179.513 177.584 0.022 0.000 1.160 21 A CA 2.213 54.273 52.037 0.039 0.000 0.725 21 A CB -0.451 18.564 19.000 0.025 0.000 0.784 21 A HN 0.560 nan 8.150 nan 0.000 0.472 22 T N -0.973 113.590 114.554 0.014 0.000 3.082 22 T HA 0.047 4.387 4.350 -0.016 0.000 0.235 22 T C 1.642 176.366 174.700 0.039 0.000 0.991 22 T CA 0.725 62.813 62.100 -0.021 0.000 1.220 22 T CB -0.377 68.429 68.868 -0.104 0.000 0.909 22 T HN 0.239 nan 8.240 nan 0.000 0.424 23 L N 2.545 123.778 121.223 0.016 0.000 2.270 23 L HA -0.131 4.200 4.340 -0.016 0.000 0.217 23 L C 1.781 178.686 176.870 0.059 0.000 1.107 23 L CA 1.536 56.394 54.840 0.029 0.000 0.772 23 L CB -0.710 41.358 42.059 0.014 0.000 0.902 23 L HN 0.158 nan 8.230 nan 0.000 0.439 24 N N -1.971 116.775 118.700 0.076 0.000 2.109 24 N HA -0.238 4.492 4.740 -0.016 0.000 0.188 24 N C 1.787 177.367 175.510 0.117 0.000 1.034 24 N CA 1.450 54.548 53.050 0.080 0.000 0.846 24 N CB -0.384 38.151 38.487 0.080 0.000 1.010 24 N HN 0.449 nan 8.380 nan 0.000 0.425 25 Y N 1.341 121.647 120.300 0.010 0.000 2.070 25 Y HA -0.127 4.411 4.550 -0.019 0.000 0.280 25 Y C 2.078 178.046 175.900 0.112 0.000 1.148 25 Y CA 1.741 59.863 58.100 0.037 0.000 1.125 25 Y CB -0.493 37.958 38.460 -0.015 0.000 0.975 25 Y HN 0.097 nan 8.280 nan 0.000 0.492 26 I N -0.211 120.535 120.570 0.294 0.000 2.248 26 I HA -0.359 3.802 4.170 -0.016 0.000 0.248 26 I C 1.850 178.051 176.117 0.140 0.000 1.107 26 I CA 1.694 63.161 61.300 0.278 0.000 1.373 26 I CB -0.423 37.700 38.000 0.204 0.000 1.055 26 I HN 0.293 nan 8.210 nan 0.000 0.418 27 D N 0.899 121.340 120.400 0.069 0.000 2.149 27 D HA -0.071 4.559 4.640 -0.016 0.000 0.206 27 D C 1.850 178.132 176.300 -0.030 0.000 0.967 27 D CA 1.121 55.132 54.000 0.019 0.000 0.848 27 D CB -0.037 40.765 40.800 0.004 0.000 0.998 27 D HN 0.228 nan 8.370 nan 0.000 0.474 28 K N 0.650 121.011 120.400 -0.065 0.000 2.569 28 K HA 0.101 4.412 4.320 -0.016 0.000 0.193 28 K C 0.188 176.591 176.600 -0.328 0.000 1.026 28 K CA 0.191 56.391 56.287 -0.144 0.000 1.093 28 K CB 0.310 32.757 32.500 -0.090 0.000 0.849 28 K HN 0.019 nan 8.250 nan 0.000 0.509 29 N N 0.601 119.068 118.700 -0.388 0.000 2.547 29 N HA 0.011 4.742 4.740 -0.016 0.000 0.285 29 N C -1.032 174.146 175.510 -0.554 0.000 1.600 29 N CA -0.099 52.599 53.050 -0.588 0.000 0.872 29 N CB 0.558 38.759 38.487 -0.476 0.000 1.412 29 N HN 0.180 nan 8.380 nan 0.000 0.489 30 H N -0.881 118.144 119.070 -0.074 0.000 2.684 30 H HA -0.174 4.370 4.556 -0.019 0.000 0.309 30 H C 1.520 176.797 175.328 -0.085 0.000 1.102 30 H CA 0.962 56.979 56.048 -0.051 0.000 1.147 30 H CB -1.900 27.807 29.762 -0.091 0.000 1.391 30 H HN 0.464 nan 8.280 nan 0.000 0.398 31 G N -0.017 108.784 108.800 0.001 0.000 2.501 31 G HA2 -0.247 3.703 3.960 -0.016 0.000 0.220 31 G HA3 -0.247 3.703 3.960 -0.016 0.000 0.220 31 G C 1.313 176.327 174.900 0.191 0.000 1.114 31 G CA 0.724 45.859 45.100 0.058 0.000 0.757 31 G HN 0.440 nan 8.290 nan 0.000 0.559 32 F N 1.247 121.215 119.950 0.031 0.000 2.293 32 F HA 0.145 4.682 4.527 0.016 0.000 0.297 32 F C 1.999 177.802 175.800 0.005 0.000 1.089 32 F CA 0.862 58.880 58.000 0.031 0.000 1.377 32 F CB -0.005 39.015 39.000 0.034 0.000 1.051 32 F HN 0.243 nan 8.300 nan 0.000 0.511 33 E N 0.144 120.350 120.200 0.010 0.000 2.321 33 E HA 0.021 4.361 4.350 -0.016 0.000 0.189 33 E C 1.130 177.655 176.600 -0.126 0.000 1.125 33 E CA 0.161 56.494 56.400 -0.113 0.000 1.005 33 E CB -0.353 29.315 29.700 -0.052 0.000 1.140 33 E HN 0.059 nan 8.360 nan 0.000 0.457 34 R N -0.297 120.138 120.500 -0.109 0.000 2.432 34 R HA 0.302 4.633 4.340 -0.016 0.000 0.260 34 R C -0.044 176.221 176.300 -0.058 0.000 0.935 34 R CA 0.065 56.105 56.100 -0.099 0.000 1.080 34 R CB 0.273 30.524 30.300 -0.083 0.000 1.155 34 R HN 0.209 nan 8.270 nan 0.000 0.531 49 V N 2.264 122.194 119.914 0.027 0.000 2.864 49 V HA 0.778 4.888 4.120 -0.016 0.000 0.314 49 V C 0.110 176.209 176.094 0.008 0.000 1.073 49 V CA -1.083 61.232 62.300 0.025 0.000 0.956 49 V CB 2.155 34.010 31.823 0.054 0.000 1.023 49 V HN 0.892 nan 8.190 nan 0.000 0.435 50 V N 1.513 121.421 119.914 -0.010 0.000 2.498 50 V HA 0.531 4.642 4.120 -0.016 0.000 0.279 50 V C -1.937 174.184 176.094 0.044 0.000 1.048 50 V CA -1.743 60.575 62.300 0.029 0.000 0.967 50 V CB 0.589 32.445 31.823 0.054 0.000 0.988 50 V HN 0.812 nan 8.190 nan 0.000 0.473 51 P HA 0.140 nan 4.420 nan 0.000 0.266 51 P C -1.996 175.356 177.300 0.086 0.000 1.193 51 P CA -1.109 62.025 63.100 0.056 0.000 0.770 51 P CB 0.129 31.862 31.700 0.056 0.000 0.836 52 P HA -0.150 nan 4.420 nan 0.000 0.229 52 P C 1.201 178.589 177.300 0.146 0.000 1.150 52 P CA 1.225 64.374 63.100 0.081 0.000 0.765 52 P CB 0.286 32.007 31.700 0.034 0.000 0.783 53 E N 0.621 120.893 120.200 0.120 0.000 2.038 53 E HA -0.131 4.209 4.350 -0.016 0.000 0.190 53 E C 2.171 178.855 176.600 0.139 0.000 0.967 53 E CA 0.231 56.697 56.400 0.110 0.000 0.816 53 E CB -0.314 29.428 29.700 0.071 0.000 0.784 53 E HN 0.057 nan 8.360 nan 0.000 0.456 54 E N -0.070 120.213 120.200 0.138 0.000 2.108 54 E HA -0.280 4.061 4.350 -0.016 0.000 0.203 54 E C 1.915 178.651 176.600 0.226 0.000 1.022 54 E CA 1.699 58.190 56.400 0.152 0.000 0.823 54 E CB -0.328 29.466 29.700 0.156 0.000 0.744 54 E HN 0.271 nan 8.360 nan 0.000 0.456 55 F N 1.065 121.102 119.950 0.145 0.000 2.025 55 F HA -0.288 4.227 4.527 -0.021 0.000 0.297 55 F C 2.769 178.663 175.800 0.156 0.000 1.132 55 F CA 2.168 60.310 58.000 0.237 0.000 1.191 55 F CB -1.046 38.041 39.000 0.145 0.000 0.963 55 F HN -0.005 nan 8.300 nan 0.000 0.481 56 S N 0.294 116.118 115.700 0.207 0.000 2.365 56 S HA -0.250 4.211 4.470 -0.016 0.000 0.225 56 S C 1.949 176.517 174.600 -0.053 0.000 1.039 56 S CA 1.725 59.950 58.200 0.040 0.000 1.033 56 S CB -0.588 62.682 63.200 0.116 0.000 0.887 56 S HN 0.508 nan 8.310 nan 0.000 0.447 57 N N 0.554 119.248 118.700 -0.010 0.000 2.149 57 N HA -0.071 4.659 4.740 -0.016 0.000 0.188 57 N C 1.767 177.209 175.510 -0.112 0.000 1.019 57 N CA 1.756 54.781 53.050 -0.041 0.000 0.857 57 N CB -0.975 37.507 38.487 -0.008 0.000 0.997 57 N HN 0.452 nan 8.380 nan 0.000 0.426 58 T N 2.169 116.625 114.554 -0.163 0.000 2.732 58 T HA 0.030 4.370 4.350 -0.016 0.000 0.261 58 T C 1.991 176.436 174.700 -0.425 0.000 1.040 58 T CA 0.369 62.266 62.100 -0.339 0.000 1.145 58 T CB -0.039 68.511 68.868 -0.529 0.000 0.866 58 T HN 0.067 nan 8.240 nan 0.000 0.427 59 I N 2.282 122.562 120.570 -0.483 0.000 2.248 59 I HA -0.169 3.992 4.170 -0.016 0.000 0.248 59 I C 2.017 177.983 176.117 -0.251 0.000 1.107 59 I CA 1.500 62.544 61.300 -0.427 0.000 1.373 59 I CB -1.058 36.644 38.000 -0.496 0.000 1.055 59 I HN 0.260 nan 8.210 nan 0.000 0.418 60 D N 0.136 120.424 120.400 -0.186 0.000 2.123 60 D HA -0.188 4.442 4.640 -0.016 0.000 0.200 60 D C 2.028 178.259 176.300 -0.115 0.000 0.976 60 D CA 0.861 54.790 54.000 -0.118 0.000 0.831 60 D CB -0.150 40.603 40.800 -0.077 0.000 0.974 60 D HN 0.466 nan 8.370 nan 0.000 0.469 61 E N 0.413 120.532 120.200 -0.135 0.000 2.209 61 E HA -0.143 4.198 4.350 -0.016 0.000 0.196 61 E C 1.975 178.502 176.600 -0.120 0.000 0.993 61 E CA 0.627 56.956 56.400 -0.118 0.000 0.819 61 E CB 0.092 29.713 29.700 -0.130 0.000 0.745 61 E HN 0.254 nan 8.360 nan 0.000 0.477 62 L N -0.418 120.710 121.223 -0.158 0.000 2.189 62 L HA -0.005 4.325 4.340 -0.016 0.000 0.199 62 L C 2.741 179.550 176.870 -0.102 0.000 1.074 62 L CA 0.729 55.487 54.840 -0.137 0.000 0.783 62 L CB -0.771 41.171 42.059 -0.194 0.000 0.955 62 L HN 0.124 nan 8.230 nan 0.000 0.460 63 S N -0.263 115.363 115.700 -0.124 0.000 2.368 63 S HA -0.322 4.139 4.470 -0.016 0.000 0.226 63 S C 2.135 176.702 174.600 -0.054 0.000 1.044 63 S CA 2.628 60.769 58.200 -0.100 0.000 1.062 63 S CB -0.595 62.544 63.200 -0.101 0.000 0.931 63 S HN 0.439 nan 8.310 nan 0.000 0.440 64 T N 0.678 115.201 114.554 -0.051 0.000 2.684 64 T HA -0.180 4.160 4.350 -0.016 0.000 0.267 64 T C 1.744 176.435 174.700 -0.015 0.000 1.036 64 T CA 2.037 64.119 62.100 -0.030 0.000 1.148 64 T CB -1.115 67.733 68.868 -0.033 0.000 0.863 64 T HN 0.596 nan 8.240 nan 0.000 0.436 65 D N 0.125 120.512 120.400 -0.022 0.000 2.149 65 D HA -0.078 4.552 4.640 -0.016 0.000 0.198 65 D C 2.090 178.405 176.300 0.025 0.000 0.990 65 D CA 0.992 54.989 54.000 -0.006 0.000 0.839 65 D CB -0.233 40.556 40.800 -0.018 0.000 0.948 65 D HN 0.504 nan 8.370 nan 0.000 0.460 66 I N 0.539 121.136 120.570 0.045 0.000 2.546 66 I HA -0.173 3.987 4.170 -0.016 0.000 0.255 66 I C 2.269 178.452 176.117 0.109 0.000 1.163 66 I CA 0.264 61.640 61.300 0.128 0.000 1.457 66 I CB 0.083 38.193 38.000 0.184 0.000 1.092 66 I HN 0.029 nan 8.210 nan 0.000 0.434 67 I N -0.053 120.551 120.570 0.055 0.000 2.353 67 I HA -0.238 3.923 4.170 -0.016 0.000 0.248 67 I C 2.443 178.580 176.117 0.032 0.000 1.119 67 I CA 0.825 62.151 61.300 0.044 0.000 1.417 67 I CB -0.263 37.749 38.000 0.021 0.000 1.078 67 I HN 0.245 nan 8.210 nan 0.000 0.421 68 L N 1.127 122.363 121.223 0.022 0.000 2.093 68 L HA -0.132 4.198 4.340 -0.016 0.000 0.208 68 L C 2.354 179.232 176.870 0.014 0.000 1.085 68 L CA 1.881 56.729 54.840 0.013 0.000 0.755 68 L CB -0.692 41.371 42.059 0.006 0.000 0.904 68 L HN -0.004 nan 8.230 nan 0.000 0.435 69 K N -0.579 119.835 120.400 0.023 0.000 2.057 69 K HA -0.071 4.240 4.320 -0.016 0.000 0.207 69 K C 1.994 178.597 176.600 0.005 0.000 1.049 69 K CA 1.764 58.058 56.287 0.011 0.000 0.931 69 K CB -0.817 31.693 32.500 0.016 0.000 0.714 69 K HN 0.419 nan 8.250 nan 0.000 0.440 70 T N 1.271 115.839 114.554 0.024 0.000 2.788 70 T HA -0.167 4.173 4.350 -0.016 0.000 0.268 70 T C 1.955 176.659 174.700 0.008 0.000 1.044 70 T CA 1.584 63.694 62.100 0.018 0.000 1.139 70 T CB -0.102 68.794 68.868 0.047 0.000 0.867 70 T HN 0.355 nan 8.240 nan 0.000 0.454 71 R N 1.166 121.672 120.500 0.010 0.000 2.070 71 R HA -0.126 4.205 4.340 -0.016 0.000 0.232 71 R C 2.450 178.749 176.300 -0.001 0.000 1.138 71 R CA 1.632 57.735 56.100 0.005 0.000 0.936 71 R CB -0.316 29.987 30.300 0.005 0.000 0.839 71 R HN 0.438 nan 8.270 nan 0.000 0.429 72 Q N 0.510 120.308 119.800 -0.003 0.000 2.062 72 Q HA -0.242 4.089 4.340 -0.016 0.000 0.209 72 Q C 2.310 178.303 176.000 -0.012 0.000 0.996 72 Q CA 2.119 57.917 55.803 -0.008 0.000 0.859 72 Q CB -0.445 28.288 28.738 -0.009 0.000 0.920 72 Q HN 0.515 nan 8.270 nan 0.000 0.415 73 I N 0.955 121.515 120.570 -0.017 0.000 2.423 73 I HA -0.302 3.859 4.170 -0.016 0.000 0.254 73 I C 1.607 177.713 176.117 -0.019 0.000 1.151 73 I CA 0.948 62.234 61.300 -0.024 0.000 1.421 73 I CB -0.016 37.961 38.000 -0.038 0.000 1.079 73 I HN 0.275 nan 8.210 nan 0.000 0.431 74 N N 1.026 119.718 118.700 -0.013 0.000 2.124 74 N HA -0.145 4.586 4.740 -0.016 0.000 0.188 74 N C 1.677 177.182 175.510 -0.008 0.000 1.045 74 N CA 1.054 54.098 53.050 -0.009 0.000 0.846 74 N CB -0.328 38.156 38.487 -0.005 0.000 1.020 74 N HN 0.294 nan 8.380 nan 0.000 0.432 75 K N 1.086 121.482 120.400 -0.007 0.000 2.189 75 K HA -0.130 4.180 4.320 -0.016 0.000 0.207 75 K C 2.042 178.637 176.600 -0.008 0.000 1.046 75 K CA 0.930 57.213 56.287 -0.006 0.000 0.928 75 K CB -0.157 32.340 32.500 -0.005 0.000 0.720 75 K HN 0.201 nan 8.250 nan 0.000 0.458 76 L N 0.212 121.429 121.223 -0.010 0.000 2.095 76 L HA -0.091 4.240 4.340 -0.016 0.000 0.204 76 L C 2.266 179.129 176.870 -0.012 0.000 1.080 76 L CA 0.869 55.703 54.840 -0.011 0.000 0.759 76 L CB -0.343 41.707 42.059 -0.015 0.000 0.914 76 L HN 0.171 nan 8.230 nan 0.000 0.439 77 I N 0.154 120.717 120.570 -0.013 0.000 2.567 77 I HA -0.263 3.897 4.170 -0.016 0.000 0.257 77 I C 1.829 177.940 176.117 -0.009 0.000 1.184 77 I CA 0.952 62.245 61.300 -0.012 0.000 1.451 77 I CB -0.299 37.693 38.000 -0.013 0.000 1.089 77 I HN 0.292 nan 8.210 nan 0.000 0.441 78 D N 0.269 120.664 120.400 -0.008 0.000 2.137 78 D HA -0.071 4.560 4.640 -0.016 0.000 0.202 78 D C 2.305 178.601 176.300 -0.006 0.000 0.970 78 D CA 1.081 55.078 54.000 -0.006 0.000 0.837 78 D CB -0.030 40.767 40.800 -0.005 0.000 0.981 78 D HN 0.136 nan 8.370 nan 0.000 0.475 79 S N 0.417 116.113 115.700 -0.007 0.000 2.489 79 S HA 0.023 4.483 4.470 -0.016 0.000 0.228 79 S C 1.151 175.747 174.600 -0.007 0.000 0.995 79 S CA -0.249 57.947 58.200 -0.006 0.000 0.934 79 S CB 0.090 63.286 63.200 -0.007 0.000 0.771 79 S HN 0.277 nan 8.310 nan 0.000 0.522 80 L N 4.648 125.866 121.223 -0.008 0.000 2.640 80 L HA 0.037 4.367 4.340 -0.016 0.000 0.280 80 L C -2.172 174.694 176.870 -0.007 0.000 1.229 80 L CA -0.908 53.927 54.840 -0.008 0.000 0.919 80 L CB 0.528 42.582 42.059 -0.010 0.000 1.168 80 L HN 0.060 nan 8.230 nan 0.000 0.496 81 P HA 0.232 nan 4.420 nan 0.000 0.284 81 P C 0.335 177.632 177.300 -0.006 0.000 1.253 81 P CA 0.411 63.508 63.100 -0.006 0.000 0.800 81 P CB 1.660 33.357 31.700 -0.006 0.000 0.961 82 G N 1.592 110.389 108.800 -0.005 0.000 2.234 82 G HA2 -0.334 3.616 3.960 -0.016 0.000 0.235 82 G HA3 -0.334 3.616 3.960 -0.016 0.000 0.235 82 G C 0.881 175.779 174.900 -0.004 0.000 0.997 82 G CA 0.369 45.467 45.100 -0.004 0.000 0.623 82 G HN 0.460 nan 8.290 nan 0.000 0.514 83 V N -0.469 119.442 119.914 -0.005 0.000 2.223 83 V HA -0.307 3.803 4.120 -0.016 0.000 0.253 83 V C 2.206 178.297 176.094 -0.004 0.000 1.061 83 V CA 3.049 65.346 62.300 -0.005 0.000 1.035 83 V CB -0.947 30.873 31.823 -0.005 0.000 0.653 83 V HN 0.390 nan 8.190 nan 0.000 0.454 84 D N 0.666 121.064 120.400 -0.003 0.000 2.117 84 D HA 0.003 4.633 4.640 -0.016 0.000 0.198 84 D C 1.217 177.515 176.300 -0.003 0.000 0.982 84 D CA 1.257 55.255 54.000 -0.003 0.000 0.828 84 D CB -0.393 40.406 40.800 -0.003 0.000 0.967 84 D HN 0.475 nan 8.370 nan 0.000 0.464 85 V N 1.284 121.196 119.914 -0.003 0.000 2.843 85 V HA 0.027 4.138 4.120 -0.016 0.000 0.305 85 V C 0.921 177.014 176.094 -0.003 0.000 1.065 85 V CA -0.125 62.173 62.300 -0.003 0.000 1.116 85 V CB 1.465 33.286 31.823 -0.003 0.000 0.968 85 V HN 0.079 nan 8.190 nan 0.000 0.487 86 S N 2.725 118.423 115.700 -0.002 0.000 2.655 86 S HA 0.506 4.966 4.470 -0.016 0.000 0.265 86 S C 1.242 175.841 174.600 -0.002 0.000 1.240 86 S CA 0.059 58.258 58.200 -0.002 0.000 0.986 86 S CB 1.432 64.631 63.200 -0.002 0.000 0.985 86 S HN 0.952 nan 8.310 nan 0.000 0.562 87 A N 0.604 123.422 122.820 -0.002 0.000 2.016 87 A HA 0.103 4.414 4.320 -0.016 0.000 0.217 87 A C 2.009 179.591 177.584 -0.002 0.000 1.162 87 A CA 1.202 53.237 52.037 -0.002 0.000 0.662 87 A CB -0.700 18.298 19.000 -0.002 0.000 0.812 87 A HN 0.938 nan 8.150 nan 0.000 0.450 88 E N -0.173 120.026 120.200 -0.002 0.000 2.033 88 E HA -0.174 4.167 4.350 -0.016 0.000 0.189 88 E C 1.928 178.527 176.600 -0.002 0.000 0.979 88 E CA 0.873 57.272 56.400 -0.002 0.000 0.802 88 E CB -0.175 29.524 29.700 -0.001 0.000 0.763 88 E HN 0.688 nan 8.360 nan 0.000 0.449 89 E N 0.061 120.260 120.200 -0.002 0.000 2.273 89 E HA -0.276 4.065 4.350 -0.016 0.000 0.198 89 E C 1.864 178.463 176.600 -0.002 0.000 1.002 89 E CA 1.377 57.776 56.400 -0.002 0.000 0.828 89 E CB 0.146 29.845 29.700 -0.002 0.000 0.747 89 E HN 0.364 nan 8.360 nan 0.000 0.491 90 Q N -0.143 119.656 119.800 -0.002 0.000 2.084 90 Q HA 0.022 4.352 4.340 -0.016 0.000 0.194 90 Q C 2.472 178.471 176.000 -0.002 0.000 0.969 90 Q CA 0.570 56.372 55.803 -0.002 0.000 0.829 90 Q CB -0.061 28.676 28.738 -0.002 0.000 0.904 90 Q HN 0.297 nan 8.270 nan 0.000 0.464 91 L N 1.395 122.617 121.223 -0.002 0.000 2.197 91 L HA -0.270 4.060 4.340 -0.016 0.000 0.215 91 L C 2.638 179.507 176.870 -0.002 0.000 1.095 91 L CA 1.678 56.517 54.840 -0.002 0.000 0.764 91 L CB -0.421 41.637 42.059 -0.002 0.000 0.897 91 L HN 0.312 nan 8.230 nan 0.000 0.436 92 R N -0.104 120.395 120.500 -0.001 0.000 2.064 92 R HA -0.113 4.218 4.340 -0.016 0.000 0.221 92 R C 2.206 178.505 176.300 -0.001 0.000 1.136 92 R CA 0.696 56.795 56.100 -0.001 0.000 0.980 92 R CB -0.535 29.765 30.300 -0.001 0.000 0.876 92 R HN -0.091 nan 8.270 nan 0.000 0.437 93 K N 2.145 122.544 120.400 -0.001 0.000 2.144 93 K HA -0.188 4.122 4.320 -0.016 0.000 0.209 93 K C 2.034 178.633 176.600 -0.002 0.000 1.047 93 K CA 2.198 58.484 56.287 -0.002 0.000 0.927 93 K CB -0.486 32.014 32.500 -0.002 0.000 0.716 93 K HN 0.608 nan 8.250 nan 0.000 0.454 94 I N -2.196 118.373 120.570 -0.002 0.000 2.193 94 I HA -0.121 4.039 4.170 -0.016 0.000 0.240 94 I C 2.045 178.161 176.117 -0.001 0.000 1.084 94 I CA 1.873 63.172 61.300 -0.002 0.000 1.365 94 I CB -0.739 37.260 38.000 -0.002 0.000 1.064 94 I HN 0.044 nan 8.210 nan 0.000 0.410 95 D N 1.222 121.621 120.400 -0.001 0.000 2.126 95 D HA -0.325 4.305 4.640 -0.016 0.000 0.190 95 D C 2.310 178.610 176.300 -0.001 0.000 1.001 95 D CA 2.683 56.682 54.000 -0.001 0.000 0.841 95 D CB -0.233 40.566 40.800 -0.001 0.000 0.949 95 D HN 0.493 nan 8.370 nan 0.000 0.446 96 M N -0.138 119.462 119.600 -0.001 0.000 2.115 96 M HA -0.234 4.236 4.480 -0.016 0.000 0.258 96 M C 2.244 178.544 176.300 -0.001 0.000 1.071 96 M CA 1.688 56.987 55.300 -0.001 0.000 1.100 96 M CB -0.426 32.173 32.600 -0.001 0.000 1.292 96 M HN 0.162 nan 8.290 nan 0.000 0.415 97 L N 0.056 121.278 121.223 -0.001 0.000 2.137 97 L HA -0.310 4.020 4.340 -0.016 0.000 0.213 97 L C 2.609 179.479 176.870 -0.001 0.000 1.085 97 L CA 1.750 56.590 54.840 -0.001 0.000 0.760 97 L CB -0.912 41.146 42.059 -0.001 0.000 0.893 97 L HN 0.550 nan 8.230 nan 0.000 0.434 98 Q N -0.176 119.623 119.800 -0.001 0.000 2.050 98 Q HA -0.216 4.115 4.340 -0.016 0.000 0.202 98 Q C 2.268 178.267 176.000 -0.001 0.000 0.980 98 Q CA 1.566 57.369 55.803 -0.001 0.000 0.840 98 Q CB -0.023 28.714 28.738 -0.001 0.000 0.898 98 Q HN 0.510 nan 8.270 nan 0.000 0.424 99 K N 0.914 121.314 120.400 -0.001 0.000 1.973 99 K HA -0.128 4.183 4.320 -0.016 0.000 0.210 99 K C 2.021 178.621 176.600 -0.000 0.000 1.045 99 K CA 0.999 57.286 56.287 -0.000 0.000 0.937 99 K CB -0.156 32.344 32.500 -0.000 0.000 0.721 99 K HN -0.039 nan 8.250 nan 0.000 0.438 100 K N 0.674 121.073 120.400 -0.000 0.000 2.362 100 K HA -0.168 4.142 4.320 -0.016 0.000 0.202 100 K C 1.870 178.470 176.600 -0.000 0.000 1.045 100 K CA 0.673 56.960 56.287 -0.000 0.000 0.936 100 K CB -0.002 32.498 32.500 -0.000 0.000 0.747 100 K HN -0.006 nan 8.250 nan 0.000 0.467 101 L N -0.412 120.811 121.223 -0.000 0.000 2.162 101 L HA -0.077 4.253 4.340 -0.016 0.000 0.205 101 L C 1.820 178.690 176.870 -0.000 0.000 1.086 101 L CA 1.140 55.979 54.840 -0.000 0.000 0.778 101 L CB -0.139 41.919 42.059 -0.000 0.000 0.928 101 L HN -0.102 nan 8.230 nan 0.000 0.446 102 V N -0.394 119.520 119.914 0.000 0.000 2.261 102 V HA -0.301 3.810 4.120 -0.016 0.000 0.246 102 V C 2.406 178.500 176.094 0.000 0.000 1.047 102 V CA 1.885 64.186 62.300 0.000 0.000 1.015 102 V CB -0.592 31.231 31.823 0.000 0.000 0.642 102 V HN 0.443 nan 8.190 nan 0.000 0.446 103 E N -0.039 120.162 120.200 0.000 0.000 2.086 103 E HA -0.261 4.080 4.350 -0.016 0.000 0.205 103 E C 2.153 178.754 176.600 0.001 0.000 1.027 103 E CA 2.071 58.471 56.400 0.001 0.000 0.830 103 E CB -0.350 29.350 29.700 0.000 0.000 0.751 103 E HN 0.452 nan 8.360 nan 0.000 0.456 104 V N 0.777 120.691 119.914 0.001 0.000 2.594 104 V HA -0.230 3.880 4.120 -0.016 0.000 0.253 104 V C 2.195 178.289 176.094 0.001 0.000 1.069 104 V CA 1.961 64.261 62.300 0.001 0.000 1.082 104 V CB -0.415 31.408 31.823 0.000 0.000 0.680 104 V HN 0.231 nan 8.190 nan 0.000 0.469 105 E N 0.417 120.617 120.200 0.001 0.000 2.122 105 E HA -0.151 4.189 4.350 -0.016 0.000 0.190 105 E C 1.724 178.325 176.600 0.001 0.000 0.977 105 E CA 1.069 57.469 56.400 0.001 0.000 0.820 105 E CB -0.168 29.533 29.700 0.001 0.000 0.770 105 E HN 0.560 nan 8.360 nan 0.000 0.462 106 D N 0.600 121.001 120.400 0.001 0.000 2.144 106 D HA -0.147 4.484 4.640 -0.016 0.000 0.199 106 D C 1.538 177.839 176.300 0.002 0.000 0.984 106 D CA 1.007 55.008 54.000 0.002 0.000 0.834 106 D CB -0.129 40.672 40.800 0.002 0.000 0.955 106 D HN 0.370 nan 8.370 nan 0.000 0.465 107 E N 0.355 120.556 120.200 0.002 0.000 2.106 107 E HA -0.158 4.182 4.350 -0.016 0.000 0.192 107 E C 1.945 178.547 176.600 0.002 0.000 0.984 107 E CA 0.651 57.052 56.400 0.002 0.000 0.806 107 E CB 0.080 29.781 29.700 0.002 0.000 0.750 107 E HN 0.203 nan 8.360 nan 0.000 0.458 108 K N 1.034 121.436 120.400 0.002 0.000 2.025 108 K HA -0.136 4.174 4.320 -0.016 0.000 0.207 108 K C 2.143 178.745 176.600 0.003 0.000 1.049 108 K CA 0.867 57.156 56.287 0.002 0.000 0.933 108 K CB -0.063 32.438 32.500 0.002 0.000 0.714 108 K HN 0.030 nan 8.250 nan 0.000 0.438 109 I N 1.177 121.749 120.570 0.003 0.000 2.052 109 I HA -0.331 3.829 4.170 -0.016 0.000 0.235 109 I C 2.463 178.582 176.117 0.004 0.000 1.046 109 I CA 1.580 62.882 61.300 0.003 0.000 1.308 109 I CB -0.412 37.589 38.000 0.003 0.000 1.031 109 I HN 0.298 nan 8.210 nan 0.000 0.395 110 E N 1.036 121.239 120.200 0.004 0.000 2.055 110 E HA -0.311 4.030 4.350 -0.016 0.000 0.209 110 E C 2.060 178.663 176.600 0.006 0.000 1.036 110 E CA 2.203 58.606 56.400 0.005 0.000 0.849 110 E CB -0.547 29.155 29.700 0.005 0.000 0.767 110 E HN 0.467 nan 8.360 nan 0.000 0.461 111 A N 0.473 123.296 122.820 0.005 0.000 1.896 111 A HA -0.274 4.036 4.320 -0.016 0.000 0.220 111 A C 2.497 180.085 177.584 0.007 0.000 1.206 111 A CA 2.224 54.264 52.037 0.006 0.000 0.647 111 A CB -1.107 17.896 19.000 0.004 0.000 0.828 111 A HN 0.398 nan 8.150 nan 0.000 0.455 112 I N -0.622 119.951 120.570 0.006 0.000 2.145 112 I HA -0.369 3.791 4.170 -0.016 0.000 0.244 112 I C 2.590 178.713 176.117 0.009 0.000 1.075 112 I CA 2.149 63.453 61.300 0.007 0.000 1.332 112 I CB -0.358 37.646 38.000 0.006 0.000 1.033 112 I HN 0.366 nan 8.210 nan 0.000 0.410 113 K N 0.813 121.218 120.400 0.009 0.000 1.991 113 K HA -0.220 4.091 4.320 -0.016 0.000 0.212 113 K C 2.120 178.728 176.600 0.014 0.000 1.049 113 K CA 1.627 57.920 56.287 0.010 0.000 0.932 113 K CB -0.225 32.280 32.500 0.009 0.000 0.717 113 K HN 0.229 nan 8.250 nan 0.000 0.441 114 K N 1.034 121.442 120.400 0.014 0.000 2.113 114 K HA -0.230 4.080 4.320 -0.016 0.000 0.208 114 K C 2.177 178.789 176.600 0.020 0.000 1.047 114 K CA 1.544 57.841 56.287 0.017 0.000 0.928 114 K CB -0.082 32.427 32.500 0.014 0.000 0.716 114 K HN 0.136 nan 8.250 nan 0.000 0.446 115 K N 1.093 121.503 120.400 0.016 0.000 2.062 115 K HA -0.141 4.169 4.320 -0.016 0.000 0.205 115 K C 1.774 178.387 176.600 0.022 0.000 1.051 115 K CA 1.199 57.495 56.287 0.016 0.000 0.941 115 K CB 0.172 32.679 32.500 0.011 0.000 0.719 115 K HN -0.002 nan 8.250 nan 0.000 0.440 116 E N 1.039 121.251 120.200 0.020 0.000 2.150 116 E HA -0.174 4.167 4.350 -0.016 0.000 0.193 116 E C 1.843 178.462 176.600 0.032 0.000 0.985 116 E CA 0.886 57.299 56.400 0.023 0.000 0.814 116 E CB 0.076 29.787 29.700 0.017 0.000 0.752 116 E HN 0.349 nan 8.360 nan 0.000 0.466 117 K N 0.646 121.066 120.400 0.033 0.000 2.025 117 K HA -0.148 4.162 4.320 -0.016 0.000 0.207 117 K C 2.259 178.904 176.600 0.075 0.000 1.049 117 K CA 0.702 57.015 56.287 0.044 0.000 0.933 117 K CB -0.138 32.385 32.500 0.038 0.000 0.714 117 K HN -0.006 nan 8.250 nan 0.000 0.438 118 L N 1.480 122.743 121.223 0.068 0.000 2.042 118 L HA -0.178 4.153 4.340 -0.016 0.000 0.210 118 L C 2.099 179.018 176.870 0.082 0.000 1.076 118 L CA 1.432 56.318 54.840 0.076 0.000 0.749 118 L CB -0.656 41.422 42.059 0.032 0.000 0.893 118 L HN 0.272 nan 8.230 nan 0.000 0.432 119 L N -0.412 120.845 121.223 0.057 0.000 2.046 119 L HA -0.185 4.146 4.340 -0.016 0.000 0.208 119 L C 2.670 179.585 176.870 0.074 0.000 1.077 119 L CA 1.695 56.566 54.840 0.052 0.000 0.747 119 L CB -0.696 41.384 42.059 0.034 0.000 0.896 119 L HN 0.238 nan 8.230 nan 0.000 0.432 120 R N -1.542 119.001 120.500 0.072 0.000 2.105 120 R HA -0.221 4.109 4.340 -0.016 0.000 0.239 120 R C 2.400 178.762 176.300 0.103 0.000 1.135 120 R CA 1.339 57.478 56.100 0.064 0.000 0.967 120 R CB -0.556 29.766 30.300 0.038 0.000 0.861 120 R HN 0.536 nan 8.270 nan 0.000 0.442 121 H N 0.581 119.663 119.070 0.019 0.000 2.267 121 H HA -0.096 4.451 4.556 -0.016 0.000 0.297 121 H C 1.959 177.309 175.328 0.037 0.000 1.080 121 H CA 1.986 58.049 56.048 0.024 0.000 1.278 121 H CB -0.289 29.486 29.762 0.022 0.000 1.365 121 H HN -0.042 nan 8.280 nan 0.000 0.489 122 V N 1.423 121.466 119.914 0.215 0.000 2.252 122 V HA -0.261 3.849 4.120 -0.016 0.000 0.249 122 V C 2.432 178.608 176.094 0.137 0.000 1.056 122 V CA 2.178 64.552 62.300 0.123 0.000 1.022 122 V CB -0.579 31.272 31.823 0.048 0.000 0.641 122 V HN 0.364 nan 8.190 nan 0.000 0.445 123 D N 0.169 120.633 120.400 0.107 0.000 2.116 123 D HA -0.190 4.440 4.640 -0.016 0.000 0.193 123 D C 2.471 178.831 176.300 0.100 0.000 0.998 123 D CA 2.029 56.081 54.000 0.088 0.000 0.836 123 D CB -0.427 40.409 40.800 0.061 0.000 0.951 123 D HN 0.490 nan 8.370 nan 0.000 0.449 124 S N 0.086 115.842 115.700 0.094 0.000 2.365 124 S HA -0.177 4.283 4.470 -0.016 0.000 0.225 124 S C 2.248 176.905 174.600 0.096 0.000 1.039 124 S CA 1.020 59.260 58.200 0.066 0.000 1.033 124 S CB -0.454 62.761 63.200 0.024 0.000 0.887 124 S HN 0.238 nan 8.310 nan 0.000 0.447 125 L N 0.729 122.058 121.223 0.176 0.000 1.971 125 L HA -0.139 4.192 4.340 -0.016 0.000 0.215 125 L C 2.600 179.702 176.870 0.387 0.000 1.072 125 L CA 1.975 56.969 54.840 0.256 0.000 0.758 125 L CB -0.758 41.519 42.059 0.363 0.000 0.889 125 L HN 0.381 nan 8.230 nan 0.000 0.433 126 I N -0.291 120.490 120.570 0.351 0.000 2.264 126 I HA -0.317 3.843 4.170 -0.016 0.000 0.248 126 I C 2.624 178.909 176.117 0.279 0.000 1.111 126 I CA 1.382 62.892 61.300 0.351 0.000 1.382 126 I CB -0.376 37.714 38.000 0.149 0.000 1.060 126 I HN 0.385 nan 8.210 nan 0.000 0.418 127 E N 1.038 121.330 120.200 0.154 0.000 2.110 127 E HA -0.246 4.094 4.350 -0.016 0.000 0.193 127 E C 1.253 177.882 176.600 0.049 0.000 0.988 127 E CA 1.248 57.699 56.400 0.084 0.000 0.804 127 E CB 0.078 29.804 29.700 0.045 0.000 0.745 127 E HN 0.441 nan 8.360 nan 0.000 0.458 128 D N -0.633 119.755 120.400 -0.020 0.000 2.363 128 D HA -0.070 4.560 4.640 -0.016 0.000 0.226 128 D C 0.529 176.665 176.300 -0.273 0.000 1.020 128 D CA 0.477 54.374 54.000 -0.172 0.000 0.892 128 D CB 0.056 40.690 40.800 -0.277 0.000 0.900 128 D HN 0.272 nan 8.370 nan 0.000 0.531 129 F N 0.176 120.132 119.950 0.010 0.000 2.695 129 F HA 0.076 4.593 4.527 -0.016 0.000 0.303 129 F C 0.928 176.732 175.800 0.006 0.000 1.091 129 F CA -0.214 57.791 58.000 0.009 0.000 1.300 129 F CB 0.522 39.527 39.000 0.009 0.000 1.071 129 F HN -0.310 nan 8.300 nan 0.000 0.578 130 V N 1.075 121.075 119.914 0.144 0.000 2.614 130 V HA 0.045 4.155 4.120 -0.016 0.000 0.291 130 V C -0.294 175.832 176.094 0.054 0.000 1.049 130 V CA -0.455 61.900 62.300 0.091 0.000 1.038 130 V CB 0.743 32.605 31.823 0.065 0.000 0.980 130 V HN -0.028 nan 8.190 nan 0.000 0.481 131 D N 3.673 124.102 120.400 0.048 0.000 2.373 131 D HA 0.593 5.224 4.640 -0.016 0.000 0.227 131 D C 0.461 176.775 176.300 0.022 0.000 1.091 131 D CA 0.479 54.498 54.000 0.032 0.000 0.840 131 D CB 1.358 42.177 40.800 0.033 0.000 1.060 131 D HN 0.938 nan 8.370 nan 0.000 0.502 132 G N 2.954 111.763 108.800 0.015 0.000 2.329 132 G HA2 0.131 4.082 3.960 -0.016 0.000 0.234 132 G HA3 0.131 4.082 3.960 -0.016 0.000 0.234 132 G C 0.131 175.036 174.900 0.008 0.000 2.693 132 G CA -0.784 44.323 45.100 0.012 0.000 1.036 132 G HN 0.546 nan 8.290 nan 0.000 0.602 133 I N 0.000 120.573 120.570 0.005 0.000 2.984 133 I HA 0.000 4.160 4.170 -0.016 0.000 0.288 133 I CA 0.000 61.301 61.300 0.001 0.000 1.566 133 I CB 0.000 38.001 38.000 0.002 0.000 1.214 133 I HN 0.000 nan 8.210 nan 0.000 0.494