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 1pyq_1_A DATA FIRST_RESID -3 DATA SEQUENCE PRGSMIRTML QGKLHRVKVT HADLHYEAGS CAIDQDFLDA AGILENEAID DATA SEQUENCE IWNVTNGKRF STYAIAAERG SRIISVNGAA AHCASVGDIV IIASFVTMPD DATA SEQUENCE EEARTWRPNV AYFEGDNEMK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -3 P C 0.000 177.301 177.300 0.001 0.000 1.155 -3 P CA 0.000 63.102 63.100 0.003 0.000 0.800 -3 P CB 0.000 31.703 31.700 0.004 0.000 0.726 -2 R N 0.645 121.146 120.500 0.001 0.000 2.583 -2 R HA 0.469 4.809 4.340 0.000 0.000 0.274 -2 R C 1.327 177.627 176.300 -0.001 0.000 0.998 -2 R CA 1.087 57.187 56.100 -0.000 0.000 1.081 -2 R CB -1.111 29.189 30.300 -0.000 0.000 0.940 -2 R HN 1.715 nan 8.270 nan 0.000 0.413 -1 G N 0.843 109.642 108.800 -0.002 0.000 2.148 -1 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 -1 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 -1 G C 0.442 175.342 174.900 -0.001 0.000 0.981 -1 G CA 0.489 45.588 45.100 -0.002 0.000 0.670 -1 G HN 1.187 nan 8.290 nan 0.000 0.528 0 S N 0.425 116.124 115.700 -0.001 0.000 2.572 0 S HA 0.513 4.983 4.470 0.000 0.000 0.279 0 S C 0.868 175.467 174.600 -0.002 0.000 1.341 0 S CA 0.299 58.499 58.200 -0.000 0.000 1.043 0 S CB 0.766 63.967 63.200 0.000 0.000 0.887 0 S HN 0.815 nan 8.310 nan 0.000 0.516 1 M N 3.798 123.397 119.600 -0.000 0.000 2.228 1 M HA 0.366 4.846 4.480 0.000 0.000 0.351 1 M C -1.184 175.114 176.300 -0.004 0.000 1.233 1 M CA 0.179 55.478 55.300 -0.001 0.000 1.129 1 M CB 0.118 32.719 32.600 0.001 0.000 1.604 1 M HN 0.286 nan 8.290 nan 0.000 0.457 2 I N 4.721 125.286 120.570 -0.007 0.000 2.354 2 I HA 0.488 4.658 4.170 0.000 0.000 0.292 2 I C 0.103 176.213 176.117 -0.012 0.000 0.989 2 I CA -0.439 60.853 61.300 -0.014 0.000 1.188 2 I CB 1.228 39.218 38.000 -0.018 0.000 1.342 2 I HN 0.831 nan 8.210 nan 0.000 0.457 3 R N 3.565 124.057 120.500 -0.014 0.000 2.486 3 R HA 0.492 4.833 4.340 0.000 0.000 0.286 3 R C -0.432 175.863 176.300 -0.009 0.000 0.999 3 R CA -0.547 55.550 56.100 -0.004 0.000 0.993 3 R CB 1.236 31.538 30.300 0.004 0.000 1.084 3 R HN 0.473 nan 8.270 nan 0.000 0.487 4 T N 3.840 118.404 114.554 0.018 0.000 2.743 4 T HA 0.438 4.788 4.350 0.000 0.000 0.292 4 T C 0.111 174.898 174.700 0.144 0.000 0.972 4 T CA -0.466 61.666 62.100 0.052 0.000 0.967 4 T CB 0.577 69.457 68.868 0.020 0.000 0.926 4 T HN 0.131 nan 8.240 nan 0.000 0.459 5 M N 2.957 122.649 119.600 0.153 0.000 2.535 5 M HA 0.433 4.913 4.480 0.000 0.000 0.314 5 M C -0.429 175.989 176.300 0.197 0.000 1.153 5 M CA -1.491 53.908 55.300 0.166 0.000 0.924 5 M CB 1.666 34.221 32.600 -0.075 0.000 1.710 5 M HN 0.423 nan 8.290 nan 0.000 0.451 6 L N 3.339 124.633 121.223 0.119 0.000 2.562 6 L HA -0.008 4.332 4.340 0.000 0.000 0.271 6 L C 1.373 178.252 176.870 0.015 0.000 1.167 6 L CA 0.879 55.512 54.840 -0.344 0.000 0.917 6 L CB 0.202 42.167 42.059 -0.157 0.000 1.187 6 L HN 0.755 nan 8.230 nan 0.000 0.482 7 Q N 4.062 123.801 119.800 -0.101 0.000 2.089 7 Q HA 0.196 4.536 4.340 0.000 0.000 0.195 7 Q C 0.396 176.523 176.000 0.210 0.000 0.963 7 Q CA 1.133 57.045 55.803 0.182 0.000 0.834 7 Q CB 0.415 29.168 28.738 0.026 0.000 0.906 7 Q HN 0.861 nan 8.270 nan 0.000 0.452 8 G N 0.093 108.884 108.800 -0.016 0.000 2.489 8 G HA2 0.485 4.445 3.960 0.000 0.000 0.291 8 G HA3 0.485 4.445 3.960 0.000 0.000 0.291 8 G C -1.881 172.951 174.900 -0.113 0.000 1.487 8 G CA -0.439 44.637 45.100 -0.040 0.000 0.795 8 G HN 0.169 nan 8.290 nan 0.000 0.513 9 K N -0.640 119.703 120.400 -0.096 0.000 2.568 9 K HA 0.669 4.989 4.320 0.000 0.000 0.273 9 K C -1.429 175.141 176.600 -0.049 0.000 0.951 9 K CA -1.093 55.138 56.287 -0.093 0.000 0.854 9 K CB 1.839 34.295 32.500 -0.073 0.000 1.424 9 K HN 0.391 nan 8.250 nan 0.000 0.427 10 L N 2.715 123.929 121.223 -0.014 0.000 2.255 10 L HA 0.311 4.651 4.340 0.000 0.000 0.289 10 L C -0.554 176.360 176.870 0.073 0.000 1.046 10 L CA -0.848 54.047 54.840 0.091 0.000 0.816 10 L CB 0.410 42.459 42.059 -0.017 0.000 1.197 10 L HN 0.672 nan 8.230 nan 0.000 0.427 11 H N 5.196 124.303 119.070 0.061 0.000 2.640 11 H HA 0.303 4.859 4.556 0.000 0.000 0.297 11 H C -0.168 175.273 175.328 0.188 0.000 1.073 11 H CA -0.386 55.704 56.048 0.069 0.000 1.305 11 H CB 0.273 30.009 29.762 -0.043 0.000 1.404 11 H HN 0.468 nan 8.280 nan 0.000 0.459 12 R N 2.410 122.738 120.500 -0.288 0.000 3.261 12 R HA -0.147 4.193 4.340 0.000 0.000 0.257 12 R C -0.820 175.421 176.300 -0.100 0.000 1.014 12 R CA 0.449 56.431 56.100 -0.196 0.000 0.681 12 R CB -1.980 28.205 30.300 -0.192 0.000 1.155 12 R HN 0.328 nan 8.270 nan 0.000 0.424 13 V N 0.782 120.538 119.914 -0.263 0.000 2.785 13 V HA 0.315 4.435 4.120 0.000 0.000 0.300 13 V C 0.545 176.494 176.094 -0.241 0.000 1.062 13 V CA -0.370 61.637 62.300 -0.488 0.000 1.029 13 V CB 1.685 32.943 31.823 -0.942 0.000 1.024 13 V HN 0.289 nan 8.190 nan 0.000 0.477 14 K N 3.994 124.284 120.400 -0.184 0.000 2.159 14 K HA 0.522 4.842 4.320 0.000 0.000 0.266 14 K C -1.014 175.554 176.600 -0.054 0.000 0.975 14 K CA -0.637 55.602 56.287 -0.080 0.000 0.865 14 K CB 1.644 34.124 32.500 -0.034 0.000 1.087 14 K HN 0.554 nan 8.250 nan 0.000 0.446 15 V N 4.082 123.980 119.914 -0.026 0.000 2.529 15 V HA -0.031 4.090 4.120 0.000 0.000 0.292 15 V C 1.425 177.529 176.094 0.015 0.000 1.028 15 V CA 0.464 62.763 62.300 -0.001 0.000 1.074 15 V CB 0.865 32.693 31.823 0.008 0.000 0.958 15 V HN 1.079 nan 8.190 nan 0.000 0.481 16 T N 0.694 115.272 114.554 0.040 0.000 3.014 16 T HA 0.176 4.526 4.350 0.000 0.000 0.250 16 T C 0.315 175.086 174.700 0.119 0.000 1.060 16 T CA 0.284 62.422 62.100 0.063 0.000 1.040 16 T CB -0.045 68.859 68.868 0.061 0.000 0.971 16 T HN 0.734 nan 8.240 nan 0.000 0.497 17 H N -0.165 118.896 119.070 -0.016 0.000 3.079 17 H HA 0.640 5.196 4.556 0.000 0.000 0.356 17 H C -1.857 173.453 175.328 -0.029 0.000 1.221 17 H CA -0.201 55.833 56.048 -0.022 0.000 1.185 17 H CB 1.855 31.603 29.762 -0.023 0.000 1.882 17 H HN 0.328 nan 8.280 nan 0.000 0.543 18 A N 3.062 125.596 122.820 -0.478 0.000 2.466 18 A HA 0.613 4.933 4.320 0.000 0.000 0.284 18 A C -1.486 175.864 177.584 -0.390 0.000 1.049 18 A CA 0.086 51.943 52.037 -0.301 0.000 0.760 18 A CB 0.525 19.414 19.000 -0.186 0.000 1.274 18 A HN 0.944 nan 8.150 nan 0.000 0.412 19 D N 2.198 122.447 120.400 -0.252 0.000 2.620 19 D HA 0.547 5.188 4.640 0.000 0.000 0.252 19 D C 0.672 176.903 176.300 -0.114 0.000 1.207 19 D CA -0.403 53.489 54.000 -0.179 0.000 0.884 19 D CB 0.916 41.690 40.800 -0.044 0.000 1.262 19 D HN 0.507 nan 8.370 nan 0.000 0.552 20 L N 0.495 121.636 121.223 -0.136 0.000 2.046 20 L HA 0.052 4.392 4.340 0.000 0.000 0.208 20 L C 2.480 179.320 176.870 -0.049 0.000 1.077 20 L CA 1.534 56.305 54.840 -0.115 0.000 0.747 20 L CB -0.484 41.491 42.059 -0.140 0.000 0.896 20 L HN 0.902 nan 8.230 nan 0.000 0.432 21 H N -1.838 117.210 119.070 -0.036 0.000 3.513 21 H HA 0.347 4.904 4.556 0.000 0.000 0.253 21 H C 0.526 175.859 175.328 0.009 0.000 1.514 21 H CA 0.048 56.091 56.048 -0.008 0.000 1.565 21 H CB -2.153 27.607 29.762 -0.003 0.000 1.776 21 H HN 0.419 nan 8.280 nan 0.000 0.562 22 Y N 0.149 120.455 120.300 0.010 0.000 2.945 22 Y HA -0.100 4.450 4.550 0.000 0.000 0.161 22 Y C 0.520 176.436 175.900 0.026 0.000 1.672 22 Y CA 0.952 59.064 58.100 0.020 0.000 0.920 22 Y CB -2.274 36.199 38.460 0.021 0.000 1.489 22 Y HN 0.931 nan 8.280 nan 0.000 0.354 23 E N 2.262 122.478 120.200 0.027 0.000 3.582 23 E HA 0.572 4.923 4.350 0.000 0.000 0.217 23 E C 0.582 177.196 176.600 0.023 0.000 1.092 23 E CA 0.279 56.695 56.400 0.027 0.000 1.365 23 E CB 0.005 29.718 29.700 0.021 0.000 1.278 23 E HN 1.386 nan 8.360 nan 0.000 0.439 24 A N 0.109 122.949 122.820 0.034 0.000 2.492 24 A HA 0.496 4.816 4.320 0.000 0.000 0.254 24 A C 1.190 178.801 177.584 0.046 0.000 1.091 24 A CA 0.979 53.034 52.037 0.030 0.000 0.768 24 A CB 0.137 19.160 19.000 0.037 0.000 1.028 24 A HN 0.638 nan 8.150 nan 0.000 0.498 25 G N 1.456 110.260 108.800 0.007 0.000 2.981 25 G HA2 -0.122 3.838 3.960 0.000 0.000 0.199 25 G HA3 -0.122 3.838 3.960 0.000 0.000 0.199 25 G C 0.854 175.650 174.900 -0.172 0.000 1.586 25 G CA 0.553 45.651 45.100 -0.003 0.000 1.162 25 G HN 2.054 nan 8.290 nan 0.000 0.538 26 S N -0.293 115.196 115.700 -0.352 0.000 2.617 26 S HA 0.531 5.001 4.470 0.000 0.000 0.259 26 S C 0.273 174.717 174.600 -0.259 0.000 1.301 26 S CA 0.285 58.114 58.200 -0.618 0.000 0.984 26 S CB 1.608 64.444 63.200 -0.607 0.000 0.954 26 S HN 1.682 nan 8.310 nan 0.000 0.572 27 C N 1.847 121.008 119.300 -0.233 0.000 2.319 27 C HA 0.785 5.246 4.460 0.000 0.000 0.323 27 C C 0.368 175.305 174.990 -0.088 0.000 1.277 27 C CA -0.301 58.659 59.018 -0.096 0.000 1.517 27 C CB -0.629 27.076 27.740 -0.059 0.000 2.206 27 C HN 1.080 nan 8.230 nan 0.000 0.486 28 A N 6.803 129.592 122.820 -0.051 0.000 2.328 28 A HA 0.792 5.112 4.320 0.000 0.000 0.284 28 A C -0.582 176.982 177.584 -0.033 0.000 1.160 28 A CA -0.241 51.772 52.037 -0.040 0.000 0.818 28 A CB 0.213 19.192 19.000 -0.036 0.000 1.087 28 A HN 0.897 nan 8.150 nan 0.000 0.504 29 I N 1.903 122.450 120.570 -0.038 0.000 2.534 29 I HA 0.174 4.345 4.170 0.000 0.000 0.288 29 I C -0.537 175.508 176.117 -0.119 0.000 1.077 29 I CA -0.877 60.404 61.300 -0.032 0.000 1.051 29 I CB 2.003 40.019 38.000 0.026 0.000 1.234 29 I HN 0.667 nan 8.210 nan 0.000 0.425 30 D N 4.727 124.946 120.400 -0.302 0.000 2.658 30 D HA -0.156 4.484 4.640 0.000 0.000 0.230 30 D C 0.963 177.070 176.300 -0.321 0.000 1.118 30 D CA 0.720 54.421 54.000 -0.497 0.000 0.848 30 D CB 1.132 41.221 40.800 -1.186 0.000 1.160 30 D HN 0.572 nan 8.370 nan 0.000 0.497 31 Q N 2.999 122.690 119.800 -0.183 0.000 2.181 31 Q HA -0.184 4.157 4.340 0.000 0.000 0.205 31 Q C 0.957 176.939 176.000 -0.032 0.000 0.980 31 Q CA 1.774 57.532 55.803 -0.075 0.000 0.862 31 Q CB 0.066 28.772 28.738 -0.053 0.000 0.905 31 Q HN 0.505 nan 8.270 nan 0.000 0.429 32 D N -0.844 119.512 120.400 -0.072 0.000 2.144 32 D HA -0.146 4.494 4.640 0.000 0.000 0.199 32 D C 1.340 177.794 176.300 0.256 0.000 0.984 32 D CA 0.920 54.956 54.000 0.060 0.000 0.834 32 D CB -0.161 40.680 40.800 0.069 0.000 0.955 32 D HN 0.297 nan 8.370 nan 0.000 0.465 33 F N 0.749 120.755 119.950 0.092 0.000 2.163 33 F HA 0.029 4.556 4.527 0.000 0.000 0.297 33 F C 2.461 178.312 175.800 0.085 0.000 1.094 33 F CA 0.124 58.214 58.000 0.149 0.000 1.290 33 F CB -1.252 37.853 39.000 0.176 0.000 1.017 33 F HN -0.052 nan 8.300 nan 0.000 0.483 34 L N -0.204 121.154 121.223 0.225 0.000 2.042 34 L HA -0.245 4.095 4.340 0.000 0.000 0.210 34 L C 2.212 179.141 176.870 0.097 0.000 1.076 34 L CA 1.453 56.366 54.840 0.121 0.000 0.749 34 L CB -0.735 41.364 42.059 0.066 0.000 0.893 34 L HN 0.033 nan 8.230 nan 0.000 0.432 35 D N 0.229 120.684 120.400 0.092 0.000 2.104 35 D HA -0.182 4.458 4.640 0.000 0.000 0.194 35 D C 2.222 178.561 176.300 0.065 0.000 0.994 35 D CA 1.623 55.664 54.000 0.067 0.000 0.830 35 D CB -0.103 40.731 40.800 0.058 0.000 0.959 35 D HN 0.329 nan 8.370 nan 0.000 0.452 36 A N 0.632 123.505 122.820 0.088 0.000 1.933 36 A HA 0.017 4.338 4.320 0.000 0.000 0.218 36 A C 2.140 179.736 177.584 0.020 0.000 1.175 36 A CA 1.966 54.031 52.037 0.046 0.000 0.628 36 A CB -0.428 18.597 19.000 0.042 0.000 0.814 36 A HN 0.235 nan 8.150 nan 0.000 0.444 37 A N -1.869 120.978 122.820 0.046 0.000 2.275 37 A HA 0.431 4.751 4.320 0.000 0.000 0.212 37 A C 1.730 179.331 177.584 0.029 0.000 1.201 37 A CA 1.090 53.138 52.037 0.018 0.000 0.843 37 A CB -0.900 18.115 19.000 0.026 0.000 0.873 37 A HN 1.847 nan 8.150 nan 0.000 0.492 38 G N -0.410 108.417 108.800 0.044 0.000 2.179 38 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 38 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 38 G C 0.102 175.033 174.900 0.052 0.000 1.010 38 G CA 0.540 45.675 45.100 0.058 0.000 0.736 38 G HN 0.508 nan 8.290 nan 0.000 0.513 39 I N 0.609 121.204 120.570 0.042 0.000 2.428 39 I HA 0.412 4.582 4.170 0.000 0.000 0.289 39 I C 0.978 177.118 176.117 0.039 0.000 1.019 39 I CA -0.702 60.618 61.300 0.033 0.000 1.351 39 I CB 1.000 39.013 38.000 0.022 0.000 1.412 39 I HN -0.034 nan 8.210 nan 0.000 0.513 40 L N 4.861 126.106 121.223 0.037 0.000 2.344 40 L HA 0.397 4.737 4.340 0.000 0.000 0.272 40 L C 0.378 177.276 176.870 0.047 0.000 1.035 40 L CA -0.774 54.088 54.840 0.038 0.000 0.807 40 L CB 1.101 43.179 42.059 0.032 0.000 1.237 40 L HN 0.571 nan 8.230 nan 0.000 0.442 41 E N 1.949 122.177 120.200 0.045 0.000 2.465 41 E HA -0.081 4.269 4.350 0.000 0.000 0.260 41 E C -0.007 176.636 176.600 0.072 0.000 0.980 41 E CA 0.270 56.707 56.400 0.062 0.000 0.927 41 E CB 0.209 29.937 29.700 0.048 0.000 0.934 41 E HN 0.646 nan 8.360 nan 0.000 0.459 42 N N 1.768 120.546 118.700 0.130 0.000 2.948 42 N HA -0.219 4.521 4.740 0.000 0.000 0.239 42 N C -0.704 174.855 175.510 0.081 0.000 0.954 42 N CA 1.172 54.284 53.050 0.104 0.000 0.941 42 N CB -1.041 37.441 38.487 -0.009 0.000 1.101 42 N HN 0.708 nan 8.380 nan 0.000 0.579 43 E N 0.790 121.050 120.200 0.099 0.000 2.354 43 E HA 0.467 4.817 4.350 0.000 0.000 0.269 43 E C 0.277 176.947 176.600 0.115 0.000 1.036 43 E CA -0.110 56.336 56.400 0.077 0.000 0.876 43 E CB 0.661 30.393 29.700 0.053 0.000 1.009 43 E HN 0.286 nan 8.360 nan 0.000 0.416 44 A N 5.067 127.944 122.820 0.094 0.000 2.520 44 A HA 0.320 4.640 4.320 0.000 0.000 0.245 44 A C 0.109 177.733 177.584 0.066 0.000 1.072 44 A CA 0.007 52.106 52.037 0.103 0.000 0.761 44 A CB -0.303 18.746 19.000 0.081 0.000 1.004 44 A HN 0.600 nan 8.150 nan 0.000 0.499 45 I N -0.887 119.702 120.570 0.031 0.000 2.730 45 I HA 0.622 4.792 4.170 0.000 0.000 0.298 45 I C -1.406 174.627 176.117 -0.139 0.000 1.089 45 I CA -1.096 60.169 61.300 -0.057 0.000 1.041 45 I CB 2.447 40.384 38.000 -0.105 0.000 1.235 45 I HN 0.301 nan 8.210 nan 0.000 0.423 46 D N 5.506 125.760 120.400 -0.244 0.000 2.168 46 D HA 0.605 5.245 4.640 0.000 0.000 0.246 46 D C -0.507 175.303 176.300 -0.817 0.000 1.050 46 D CA 0.033 53.770 54.000 -0.439 0.000 0.857 46 D CB 2.675 43.253 40.800 -0.371 0.000 1.169 46 D HN 0.456 nan 8.370 nan 0.000 0.453 47 I N 1.840 121.862 120.570 -0.912 0.000 2.389 47 I HA 0.276 4.447 4.170 0.000 0.000 0.288 47 I C -0.663 175.073 176.117 -0.635 0.000 0.999 47 I CA -0.875 59.874 61.300 -0.918 0.000 1.129 47 I CB 1.579 38.903 38.000 -1.127 0.000 1.288 47 I HN 0.093 nan 8.210 nan 0.000 0.444 48 W N 5.054 126.256 121.300 -0.164 0.000 2.329 48 W HA 0.304 4.964 4.660 0.000 0.000 0.312 48 W C 0.110 176.616 176.519 -0.021 0.000 1.054 48 W CA -0.977 56.335 57.345 -0.054 0.000 1.245 48 W CB 0.636 30.090 29.460 -0.011 0.000 1.255 48 W HN 0.412 nan 8.180 nan 0.000 0.436 49 N N 2.512 121.352 118.700 0.233 0.000 2.415 49 N HA 0.104 4.844 4.740 0.000 0.000 0.246 49 N C 0.649 176.241 175.510 0.135 0.000 1.078 49 N CA 0.048 53.199 53.050 0.169 0.000 0.942 49 N CB 1.451 40.062 38.487 0.207 0.000 1.140 49 N HN 0.129 nan 8.380 nan 0.000 0.501 50 V N 3.123 123.095 119.914 0.097 0.000 2.548 50 V HA -0.147 3.973 4.120 0.000 0.000 0.249 50 V C 2.031 178.158 176.094 0.055 0.000 1.055 50 V CA 1.565 63.907 62.300 0.071 0.000 1.065 50 V CB -0.569 31.278 31.823 0.041 0.000 0.681 50 V HN 0.630 nan 8.190 nan 0.000 0.462 51 T N 1.745 116.330 114.554 0.051 0.000 2.737 51 T HA -0.113 4.238 4.350 0.000 0.000 0.265 51 T C 1.553 176.279 174.700 0.043 0.000 1.038 51 T CA 1.850 63.974 62.100 0.040 0.000 1.144 51 T CB -0.288 68.600 68.868 0.033 0.000 0.866 51 T HN 0.741 nan 8.240 nan 0.000 0.434 52 N N -0.104 118.631 118.700 0.058 0.000 2.184 52 N HA 0.250 4.990 4.740 0.000 0.000 0.206 52 N C 1.235 176.784 175.510 0.065 0.000 1.151 52 N CA 0.741 53.823 53.050 0.054 0.000 0.878 52 N CB 0.015 38.532 38.487 0.050 0.000 1.014 52 N HN 0.402 nan 8.380 nan 0.000 0.512 53 G N 0.229 109.076 108.800 0.079 0.000 2.184 53 G HA2 -0.347 3.613 3.960 0.000 0.000 0.264 53 G HA3 -0.347 3.613 3.960 0.000 0.000 0.264 53 G C -0.221 174.747 174.900 0.114 0.000 0.975 53 G CA 0.486 45.635 45.100 0.082 0.000 0.642 53 G HN 0.489 nan 8.290 nan 0.000 0.536 54 K N 0.234 120.722 120.400 0.148 0.000 2.295 54 K HA 0.549 4.869 4.320 0.000 0.000 0.270 54 K C 0.558 177.342 176.600 0.307 0.000 1.011 54 K CA -0.024 56.383 56.287 0.200 0.000 0.953 54 K CB 0.540 33.152 32.500 0.187 0.000 0.956 54 K HN 0.316 nan 8.250 nan 0.000 0.477 55 R N 2.455 123.156 120.500 0.336 0.000 2.532 55 R HA 0.428 4.768 4.340 0.000 0.000 0.297 55 R C -1.035 175.517 176.300 0.420 0.000 0.984 55 R CA -0.720 55.614 56.100 0.390 0.000 0.884 55 R CB 0.948 31.453 30.300 0.343 0.000 1.182 55 R HN 0.520 nan 8.270 nan 0.000 0.442 56 F N -1.055 118.977 119.950 0.136 0.000 2.685 56 F HA 0.721 5.248 4.527 0.000 0.000 0.315 56 F C -0.888 174.937 175.800 0.042 0.000 1.126 56 F CA -1.238 56.808 58.000 0.078 0.000 0.950 56 F CB 1.500 40.530 39.000 0.049 0.000 1.360 56 F HN 0.397 nan 8.300 nan 0.000 0.469 57 S N -0.022 115.765 115.700 0.146 0.000 2.526 57 S HA 0.846 5.316 4.470 0.000 0.000 0.293 57 S C -0.772 173.906 174.600 0.129 0.000 1.092 57 S CA -0.056 58.158 58.200 0.024 0.000 0.980 57 S CB 2.003 65.228 63.200 0.041 0.000 1.048 57 S HN 1.218 nan 8.310 nan 0.000 0.483 58 T N 0.249 114.844 114.554 0.068 0.000 2.589 58 T HA 0.677 5.027 4.350 0.000 0.000 0.261 58 T C -2.027 172.760 174.700 0.146 0.000 0.936 58 T CA -0.419 61.750 62.100 0.116 0.000 1.202 58 T CB 0.127 69.044 68.868 0.082 0.000 1.576 58 T HN 1.073 nan 8.240 nan 0.000 0.464 59 Y N -0.191 120.127 120.300 0.029 0.000 2.588 59 Y HA 0.886 5.436 4.550 0.000 0.000 0.343 59 Y C -0.608 175.298 175.900 0.010 0.000 1.065 59 Y CA -1.491 56.616 58.100 0.012 0.000 1.038 59 Y CB 1.012 39.482 38.460 0.017 0.000 1.297 59 Y HN 0.695 nan 8.280 nan 0.000 0.467 60 A N 3.284 126.161 122.820 0.096 0.000 2.327 60 A HA 0.743 5.063 4.320 0.000 0.000 0.283 60 A C -0.450 177.186 177.584 0.087 0.000 1.127 60 A CA -0.517 51.533 52.037 0.021 0.000 0.810 60 A CB -0.143 18.878 19.000 0.034 0.000 1.066 60 A HN 0.991 nan 8.150 nan 0.000 0.492 61 I N -1.026 119.553 120.570 0.015 0.000 2.785 61 I HA 0.830 5.000 4.170 0.000 0.000 0.302 61 I C 0.096 176.219 176.117 0.010 0.000 1.069 61 I CA -1.159 60.170 61.300 0.048 0.000 1.045 61 I CB 2.242 40.280 38.000 0.063 0.000 1.236 61 I HN 0.616 nan 8.210 nan 0.000 0.429 62 A N 3.424 126.250 122.820 0.010 0.000 2.366 62 A HA 0.793 5.114 4.320 0.000 0.000 0.272 62 A C 0.224 177.786 177.584 -0.036 0.000 1.135 62 A CA -0.057 51.971 52.037 -0.016 0.000 0.804 62 A CB 0.221 19.215 19.000 -0.010 0.000 1.064 62 A HN 1.114 nan 8.150 nan 0.000 0.499 63 A N 1.776 124.556 122.820 -0.068 0.000 2.269 63 A HA 0.587 4.907 4.320 0.000 0.000 0.319 63 A C 0.358 177.881 177.584 -0.102 0.000 1.110 63 A CA -0.578 51.407 52.037 -0.086 0.000 0.847 63 A CB 0.231 19.167 19.000 -0.107 0.000 1.161 63 A HN 0.914 nan 8.150 nan 0.000 0.497 64 E N 0.836 120.980 120.200 -0.093 0.000 2.529 64 E HA -0.024 4.326 4.350 0.000 0.000 0.259 64 E C -0.159 176.372 176.600 -0.115 0.000 0.966 64 E CA 0.108 56.456 56.400 -0.086 0.000 0.937 64 E CB 0.294 29.951 29.700 -0.072 0.000 0.923 64 E HN 0.475 nan 8.360 nan 0.000 0.468 65 R N 2.354 122.797 120.500 -0.095 0.000 2.537 65 R HA -0.011 4.329 4.340 0.000 0.000 0.281 65 R C 1.048 177.290 176.300 -0.098 0.000 0.988 65 R CA 1.197 57.235 56.100 -0.104 0.000 1.077 65 R CB 0.156 30.421 30.300 -0.059 0.000 0.932 65 R HN 0.929 nan 8.270 nan 0.000 0.409 66 G N 1.174 109.899 108.800 -0.125 0.000 2.179 66 G HA2 -0.363 3.597 3.960 0.000 0.000 0.260 66 G HA3 -0.363 3.597 3.960 0.000 0.000 0.260 66 G C 0.873 175.723 174.900 -0.083 0.000 0.977 66 G CA 0.652 45.707 45.100 -0.076 0.000 0.641 66 G HN 0.688 nan 8.290 nan 0.000 0.533 67 S N 0.059 115.681 115.700 -0.130 0.000 2.453 67 S HA 0.072 4.542 4.470 0.000 0.000 0.231 67 S C 1.519 176.063 174.600 -0.095 0.000 1.005 67 S CA 1.208 59.346 58.200 -0.104 0.000 0.949 67 S CB -0.259 62.871 63.200 -0.116 0.000 0.774 67 S HN 1.041 nan 8.310 nan 0.000 0.510 68 R N -0.012 120.376 120.500 -0.187 0.000 3.863 68 R HA -0.118 4.222 4.340 0.000 0.000 0.313 68 R C -0.716 175.586 176.300 0.003 0.000 1.202 68 R CA 0.893 56.947 56.100 -0.077 0.000 0.852 68 R CB -2.423 27.996 30.300 0.199 0.000 1.292 68 R HN 0.533 nan 8.270 nan 0.000 0.519 69 I N 1.765 122.270 120.570 -0.109 0.000 2.529 69 I HA 0.091 4.261 4.170 0.000 0.000 0.284 69 I C 0.808 176.925 176.117 -0.000 0.000 1.082 69 I CA 0.068 61.344 61.300 -0.041 0.000 1.406 69 I CB 0.697 38.650 38.000 -0.078 0.000 1.405 69 I HN -0.002 nan 8.210 nan 0.000 0.548 70 I N 5.532 126.124 120.570 0.035 0.000 2.493 70 I HA 0.168 4.338 4.170 0.000 0.000 0.279 70 I C -0.229 175.912 176.117 0.039 0.000 1.045 70 I CA -0.077 61.240 61.300 0.028 0.000 1.106 70 I CB 1.183 39.187 38.000 0.006 0.000 1.216 70 I HN 0.411 nan 8.210 nan 0.000 0.459 71 S N 6.033 121.757 115.700 0.040 0.000 2.530 71 S HA 0.607 5.077 4.470 0.000 0.000 0.322 71 S C -0.572 174.057 174.600 0.049 0.000 1.085 71 S CA -0.375 57.876 58.200 0.086 0.000 1.096 71 S CB 1.103 64.370 63.200 0.111 0.000 0.988 71 S HN 0.264 nan 8.310 nan 0.000 0.466 72 V N 6.626 126.562 119.914 0.037 0.000 2.348 72 V HA 0.364 4.484 4.120 0.000 0.000 0.270 72 V C 0.002 176.084 176.094 -0.019 0.000 1.037 72 V CA -0.609 61.705 62.300 0.022 0.000 0.872 72 V CB 0.518 32.370 31.823 0.047 0.000 1.002 72 V HN 0.878 nan 8.190 nan 0.000 0.464 73 N N 3.478 122.165 118.700 -0.022 0.000 2.405 73 N HA 0.721 5.462 4.740 0.000 0.000 0.299 73 N C 0.717 176.203 175.510 -0.040 0.000 1.075 73 N CA 0.107 53.141 53.050 -0.027 0.000 0.884 73 N CB 1.898 40.373 38.487 -0.019 0.000 1.194 73 N HN 0.899 nan 8.380 nan 0.000 0.491 74 G N 0.968 109.745 108.800 -0.039 0.000 2.550 74 G HA2 -0.392 3.568 3.960 0.000 0.000 0.277 74 G HA3 -0.392 3.568 3.960 0.000 0.000 0.277 74 G C 0.982 175.870 174.900 -0.019 0.000 1.190 74 G CA 0.295 45.383 45.100 -0.020 0.000 0.971 74 G HN 0.742 nan 8.290 nan 0.000 0.559 75 A N -0.378 122.461 122.820 0.032 0.000 1.986 75 A HA 0.215 4.536 4.320 0.000 0.000 0.220 75 A C 2.987 180.579 177.584 0.013 0.000 1.171 75 A CA 3.623 55.719 52.037 0.098 0.000 0.640 75 A CB -1.008 18.026 19.000 0.057 0.000 0.811 75 A HN 2.339 nan 8.150 nan 0.000 0.451 76 A N -0.419 122.343 122.820 -0.097 0.000 2.070 76 A HA 0.233 4.554 4.320 0.000 0.000 0.220 76 A C 2.297 179.700 177.584 -0.301 0.000 1.159 76 A CA 1.604 53.462 52.037 -0.297 0.000 0.656 76 A CB -0.742 18.183 19.000 -0.126 0.000 0.800 76 A HN 1.088 nan 8.150 nan 0.000 0.453 77 A N -1.265 121.437 122.820 -0.198 0.000 2.172 77 A HA -0.133 4.187 4.320 0.000 0.000 0.216 77 A C 1.735 179.157 177.584 -0.271 0.000 1.154 77 A CA 1.094 52.995 52.037 -0.226 0.000 0.701 77 A CB -0.839 18.017 19.000 -0.240 0.000 0.789 77 A HN 0.678 nan 8.150 nan 0.000 0.465 78 H N -1.781 117.182 119.070 -0.178 0.000 2.547 78 H HA -0.008 4.548 4.556 0.000 0.000 0.272 78 H C 1.244 176.459 175.328 -0.189 0.000 0.989 78 H CA 1.215 57.171 56.048 -0.153 0.000 1.214 78 H CB 0.121 29.804 29.762 -0.133 0.000 1.389 78 H HN 0.575 nan 8.280 nan 0.000 0.577 79 C N -0.062 119.110 119.300 -0.214 0.000 3.228 79 C HA 0.653 5.113 4.460 0.000 0.000 0.290 79 C C 1.250 176.163 174.990 -0.127 0.000 1.301 79 C CA -0.071 58.783 59.018 -0.275 0.000 1.703 79 C CB -0.009 27.260 27.740 -0.785 0.000 2.141 79 C HN 0.491 nan 8.230 nan 0.000 0.656 80 A N 0.170 122.925 122.820 -0.110 0.000 2.574 80 A HA 0.758 5.078 4.320 0.000 0.000 0.297 80 A C -0.771 176.787 177.584 -0.042 0.000 1.062 80 A CA -0.043 51.991 52.037 -0.005 0.000 0.686 80 A CB 1.005 20.063 19.000 0.097 0.000 1.285 80 A HN 0.152 nan 8.150 nan 0.000 0.403 81 S N -0.272 115.414 115.700 -0.023 0.000 2.599 81 S HA 0.601 5.071 4.470 0.000 0.000 0.294 81 S C -0.219 174.365 174.600 -0.028 0.000 1.094 81 S CA -0.627 57.547 58.200 -0.043 0.000 0.931 81 S CB 1.725 64.903 63.200 -0.036 0.000 1.093 81 S HN 0.897 nan 8.310 nan 0.000 0.488 82 V N 2.310 122.200 119.914 -0.040 0.000 2.584 82 V HA 0.326 4.446 4.120 0.000 0.000 0.303 82 V C 1.510 177.599 176.094 -0.008 0.000 1.035 82 V CA 1.869 64.157 62.300 -0.021 0.000 1.172 82 V CB -0.205 31.603 31.823 -0.025 0.000 0.896 82 V HN 1.341 nan 8.190 nan 0.000 0.486 83 G N 3.871 112.671 108.800 0.000 0.000 2.254 83 G HA2 -0.185 3.776 3.960 0.000 0.000 0.225 83 G HA3 -0.185 3.776 3.960 0.000 0.000 0.225 83 G C -0.025 174.876 174.900 0.003 0.000 1.003 83 G CA 0.002 45.104 45.100 0.003 0.000 0.622 83 G HN 0.662 nan 8.290 nan 0.000 0.507 84 D N 1.193 121.596 120.400 0.005 0.000 2.399 84 D HA 0.447 5.087 4.640 0.000 0.000 0.241 84 D C 0.757 177.059 176.300 0.003 0.000 1.133 84 D CA 0.023 54.030 54.000 0.012 0.000 0.890 84 D CB 0.739 41.555 40.800 0.026 0.000 1.201 84 D HN 0.123 nan 8.370 nan 0.000 0.432 85 I N 2.391 122.963 120.570 0.003 0.000 2.331 85 I HA 0.207 4.377 4.170 0.000 0.000 0.292 85 I C 0.396 176.505 176.117 -0.014 0.000 0.998 85 I CA -0.682 60.607 61.300 -0.019 0.000 1.267 85 I CB 0.659 38.650 38.000 -0.015 0.000 1.386 85 I HN 0.085 nan 8.210 nan 0.000 0.476 86 V N 5.351 125.236 119.914 -0.049 0.000 3.040 86 V HA 0.693 4.813 4.120 0.000 0.000 0.312 86 V C -0.558 175.481 176.094 -0.092 0.000 1.115 86 V CA -0.857 61.418 62.300 -0.041 0.000 0.998 86 V CB 2.654 34.452 31.823 -0.042 0.000 1.042 86 V HN 0.449 nan 8.190 nan 0.000 0.433 87 I N 2.828 123.363 120.570 -0.058 0.000 2.406 87 I HA 0.541 4.711 4.170 0.000 0.000 0.290 87 I C -0.717 175.252 176.117 -0.247 0.000 0.999 87 I CA -0.413 60.843 61.300 -0.073 0.000 1.124 87 I CB 1.835 39.921 38.000 0.144 0.000 1.289 87 I HN 0.507 nan 8.210 nan 0.000 0.441 88 I N 5.836 126.253 120.570 -0.256 0.000 2.389 88 I HA 0.652 4.823 4.170 0.000 0.000 0.288 88 I C -0.084 175.838 176.117 -0.325 0.000 0.999 88 I CA -0.331 60.769 61.300 -0.335 0.000 1.129 88 I CB 1.683 39.551 38.000 -0.219 0.000 1.288 88 I HN 0.617 nan 8.210 nan 0.000 0.444 89 A N 4.536 127.080 122.820 -0.461 0.000 2.401 89 A HA 0.842 5.162 4.320 0.000 0.000 0.310 89 A C -0.445 176.982 177.584 -0.262 0.000 1.075 89 A CA -0.537 51.267 52.037 -0.387 0.000 0.746 89 A CB 1.862 20.548 19.000 -0.524 0.000 1.277 89 A HN 0.654 nan 8.150 nan 0.000 0.425 90 S N 0.574 116.128 115.700 -0.243 0.000 2.568 90 S HA 0.890 5.361 4.470 0.000 0.000 0.302 90 S C -1.067 173.370 174.600 -0.272 0.000 1.082 90 S CA -0.432 57.701 58.200 -0.112 0.000 1.009 90 S CB 0.833 64.005 63.200 -0.046 0.000 1.069 90 S HN 0.493 nan 8.310 nan 0.000 0.500 91 F N 1.095 121.041 119.950 -0.007 0.000 2.532 91 F HA 0.681 5.208 4.527 0.000 0.000 0.321 91 F C 0.132 175.906 175.800 -0.044 0.000 1.089 91 F CA -0.722 57.275 58.000 -0.004 0.000 0.926 91 F CB 2.410 41.421 39.000 0.018 0.000 1.168 91 F HN 0.695 nan 8.300 nan 0.000 0.459 92 V N -1.252 118.691 119.914 0.049 0.000 3.074 92 V HA 0.917 5.038 4.120 0.000 0.000 0.314 92 V C -0.490 175.555 176.094 -0.082 0.000 1.117 92 V CA -0.886 61.378 62.300 -0.061 0.000 1.014 92 V CB 1.534 33.241 31.823 -0.194 0.000 1.057 92 V HN 0.819 nan 8.190 nan 0.000 0.438 93 T N 0.862 115.360 114.554 -0.093 0.000 2.888 93 T HA 0.865 5.215 4.350 0.000 0.000 0.284 93 T C -0.488 174.134 174.700 -0.130 0.000 1.017 93 T CA -0.573 61.474 62.100 -0.088 0.000 1.022 93 T CB 1.593 70.433 68.868 -0.045 0.000 1.013 93 T HN 1.698 nan 8.240 nan 0.000 0.465 94 M N -0.344 119.186 119.600 -0.116 0.000 2.643 94 M HA 0.594 5.074 4.480 0.000 0.000 0.276 94 M C -3.342 172.922 176.300 -0.061 0.000 1.200 94 M CA -2.144 53.090 55.300 -0.110 0.000 0.863 94 M CB 1.459 33.947 32.600 -0.187 0.000 1.711 94 M HN 0.267 nan 8.290 nan 0.000 0.492 95 P HA 0.119 nan 4.420 nan 0.000 0.271 95 P C -0.368 176.930 177.300 -0.004 0.000 1.233 95 P CA 0.172 63.263 63.100 -0.016 0.000 0.789 95 P CB 0.452 32.147 31.700 -0.007 0.000 0.951 96 D N 0.422 120.825 120.400 0.006 0.000 2.123 96 D HA -0.225 4.415 4.640 0.000 0.000 0.196 96 D C 1.660 177.978 176.300 0.030 0.000 0.992 96 D CA 1.508 55.519 54.000 0.017 0.000 0.833 96 D CB -0.150 40.660 40.800 0.017 0.000 0.954 96 D HN 0.548 nan 8.370 nan 0.000 0.455 97 E N -0.408 119.809 120.200 0.028 0.000 2.106 97 E HA -0.209 4.141 4.350 0.000 0.000 0.192 97 E C 1.800 178.432 176.600 0.055 0.000 0.984 97 E CA 0.953 57.375 56.400 0.037 0.000 0.806 97 E CB 0.057 29.775 29.700 0.030 0.000 0.750 97 E HN 0.259 nan 8.360 nan 0.000 0.458 98 E N 0.356 120.588 120.200 0.052 0.000 2.077 98 E HA -0.145 4.205 4.350 0.000 0.000 0.193 98 E C 1.863 178.540 176.600 0.127 0.000 0.989 98 E CA 1.281 57.730 56.400 0.083 0.000 0.800 98 E CB -0.223 29.505 29.700 0.047 0.000 0.746 98 E HN 0.374 nan 8.360 nan 0.000 0.452 99 A N 0.797 123.665 122.820 0.080 0.000 1.972 99 A HA -0.196 4.124 4.320 0.000 0.000 0.219 99 A C 1.962 179.639 177.584 0.155 0.000 1.169 99 A CA 1.407 53.508 52.037 0.108 0.000 0.635 99 A CB -0.370 18.657 19.000 0.046 0.000 0.810 99 A HN 0.077 nan 8.150 nan 0.000 0.446 100 R N -0.695 119.871 120.500 0.109 0.000 2.237 100 R HA -0.057 4.283 4.340 0.000 0.000 0.219 100 R C 1.214 177.575 176.300 0.101 0.000 1.080 100 R CA 1.490 57.646 56.100 0.093 0.000 0.995 100 R CB -0.194 30.144 30.300 0.063 0.000 0.875 100 R HN 0.710 nan 8.270 nan 0.000 0.462 101 T N -4.036 110.596 114.554 0.130 0.000 3.145 101 T HA 0.053 4.404 4.350 0.000 0.000 0.281 101 T C -0.022 174.761 174.700 0.137 0.000 1.003 101 T CA -0.667 61.496 62.100 0.105 0.000 0.901 101 T CB 0.006 68.921 68.868 0.078 0.000 1.112 101 T HN 0.236 nan 8.240 nan 0.000 0.535 102 W N 2.726 124.032 121.300 0.011 0.000 2.216 102 W HA 0.547 5.207 4.660 0.000 0.000 0.326 102 W C -0.399 176.123 176.519 0.004 0.000 1.319 102 W CA -0.642 56.708 57.345 0.008 0.000 1.213 102 W CB 0.493 29.961 29.460 0.012 0.000 1.171 102 W HN 0.345 nan 8.180 nan 0.000 0.557 103 R N 6.664 126.560 120.500 -1.007 0.000 2.360 103 R HA 0.443 4.783 4.340 0.000 0.000 0.318 103 R C -2.797 172.811 176.300 -1.152 0.000 0.950 103 R CA -1.582 54.039 56.100 -0.798 0.000 0.837 103 R CB 0.307 30.321 30.300 -0.476 0.000 1.165 103 R HN 0.396 nan 8.270 nan 0.000 0.458 104 P HA 0.125 nan 4.420 nan 0.000 0.269 104 P C -0.886 176.275 177.300 -0.232 0.000 1.215 104 P CA -0.502 62.444 63.100 -0.256 0.000 0.780 104 P CB 0.653 32.340 31.700 -0.023 0.000 0.898 105 N N 1.175 119.804 118.700 -0.119 0.000 2.406 105 N HA 0.208 4.948 4.740 0.000 0.000 0.251 105 N C -0.843 174.600 175.510 -0.111 0.000 1.069 105 N CA -0.066 52.921 53.050 -0.105 0.000 0.947 105 N CB 0.558 39.021 38.487 -0.040 0.000 1.111 105 N HN 0.095 nan 8.380 nan 0.000 0.497 106 V N 1.160 120.977 119.914 -0.162 0.000 2.495 106 V HA 0.671 4.791 4.120 0.000 0.000 0.298 106 V C -0.005 175.877 176.094 -0.354 0.000 1.031 106 V CA -1.017 61.113 62.300 -0.285 0.000 0.871 106 V CB 1.566 33.153 31.823 -0.394 0.000 0.988 106 V HN 0.659 nan 8.190 nan 0.000 0.432 107 A N 4.427 127.029 122.820 -0.364 0.000 2.318 107 A HA 0.865 5.185 4.320 0.000 0.000 0.324 107 A C -1.384 175.886 177.584 -0.524 0.000 1.170 107 A CA -0.405 51.399 52.037 -0.389 0.000 0.810 107 A CB 0.664 19.515 19.000 -0.249 0.000 1.198 107 A HN 0.705 nan 8.150 nan 0.000 0.484 108 Y N 0.579 120.671 120.300 -0.346 0.000 2.420 108 Y HA 0.700 5.251 4.550 0.000 0.000 0.334 108 Y C -0.471 175.094 175.900 -0.557 0.000 1.094 108 Y CA -0.463 57.523 58.100 -0.190 0.000 1.126 108 Y CB 1.720 40.128 38.460 -0.087 0.000 1.217 108 Y HN 0.595 nan 8.280 nan 0.000 0.462 109 F N 0.604 120.620 119.950 0.111 0.000 2.577 109 F HA 0.557 5.084 4.527 0.000 0.000 0.318 109 F C -0.373 175.441 175.800 0.024 0.000 1.065 109 F CA -1.009 56.984 58.000 -0.013 0.000 0.929 109 F CB 2.263 41.191 39.000 -0.120 0.000 1.237 109 F HN 0.523 nan 8.300 nan 0.000 0.468 110 E N 0.199 120.511 120.200 0.187 0.000 2.449 110 E HA 0.694 5.044 4.350 0.000 0.000 0.278 110 E C 0.249 176.915 176.600 0.110 0.000 0.992 110 E CA -0.895 55.577 56.400 0.120 0.000 0.807 110 E CB 1.786 31.528 29.700 0.069 0.000 1.350 110 E HN 0.824 nan 8.360 nan 0.000 0.462 111 G N 1.912 110.759 108.800 0.078 0.000 2.651 111 G HA2 -0.402 3.559 3.960 0.000 0.000 0.315 111 G HA3 -0.402 3.559 3.960 0.000 0.000 0.315 111 G C 0.150 175.096 174.900 0.077 0.000 1.258 111 G CA 0.792 45.932 45.100 0.066 0.000 1.002 111 G HN 0.798 nan 8.290 nan 0.000 0.551 112 D N 2.163 122.612 120.400 0.082 0.000 2.934 112 D HA 0.263 4.903 4.640 0.000 0.000 0.237 112 D C 0.954 177.336 176.300 0.137 0.000 1.158 112 D CA 0.330 54.384 54.000 0.090 0.000 0.971 112 D CB -1.287 39.559 40.800 0.077 0.000 1.123 112 D HN 0.428 nan 8.370 nan 0.000 0.467 113 N N 1.283 120.068 118.700 0.143 0.000 2.714 113 N HA -0.276 4.464 4.740 0.000 0.000 0.252 113 N C -0.558 175.158 175.510 0.344 0.000 1.014 113 N CA 0.654 53.827 53.050 0.206 0.000 0.735 113 N CB -1.044 37.552 38.487 0.182 0.000 0.924 113 N HN 0.687 nan 8.380 nan 0.000 0.540 114 E N 0.040 120.390 120.200 0.249 0.000 2.194 114 E HA 0.219 4.569 4.350 0.000 0.000 0.284 114 E C 0.176 176.792 176.600 0.026 0.000 1.035 114 E CA -0.474 56.023 56.400 0.161 0.000 0.836 114 E CB 0.570 30.326 29.700 0.093 0.000 1.070 114 E HN 0.237 nan 8.360 nan 0.000 0.401 115 M N 4.560 124.084 119.600 -0.127 0.000 2.188 115 M HA 0.163 4.643 4.480 0.000 0.000 0.354 115 M C -0.374 175.763 176.300 -0.271 0.000 1.342 115 M CA 0.039 55.017 55.300 -0.536 0.000 1.117 115 M CB 0.433 32.772 32.600 -0.436 0.000 1.670 115 M HN 0.411 nan 8.290 nan 0.000 0.466 116 K N 0.000 120.238 120.400 -0.271 0.000 2.780 116 K HA 0.000 4.320 4.320 0.000 0.000 0.191 116 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 116 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543