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 2f1d_1_C DATA FIRST_RESID 10 DATA SEQUENCE GRIGEVKRVT KETNVSVKIN LDGTGVADSS SGIPFLDHML DQLASHGLFD DATA SEQUENCE VHVRATGDVH IDDHHTNEDI ALAIGTALLK ALGERKGINR FGDFTAPLDE DATA SEQUENCE ALIHVSLDLS GRPYLGYNLE IPTQRVGTYD TQLVEHFFQS LVNTSGMTLH DATA SEQUENCE IRQLAGENSH HIIEATFKAF ARALRQATET DPR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 10 G C 0.000 174.910 174.900 0.017 0.000 0.946 10 G CA 0.000 45.109 45.100 0.016 0.000 0.502 11 R N 0.182 120.697 120.500 0.024 0.000 2.242 11 R HA 0.501 4.841 4.340 0.001 0.000 0.334 11 R C -0.552 175.761 176.300 0.022 0.000 1.071 11 R CA 0.198 56.312 56.100 0.022 0.000 0.922 11 R CB 0.364 30.680 30.300 0.026 0.000 1.023 11 R HN 0.292 nan 8.270 nan 0.000 0.458 12 I N 1.902 122.480 120.570 0.013 0.000 2.447 12 I HA 0.312 4.482 4.170 0.001 0.000 0.287 12 I C 0.342 176.460 176.117 0.002 0.000 1.023 12 I CA -0.684 60.622 61.300 0.010 0.000 1.083 12 I CB 2.235 40.240 38.000 0.008 0.000 1.245 12 I HN 0.641 nan 8.210 nan 0.000 0.434 13 G N 4.618 113.417 108.800 -0.002 0.000 2.371 13 G HA2 0.587 4.548 3.960 0.001 0.000 0.326 13 G HA3 0.587 4.548 3.960 0.001 0.000 0.326 13 G C -1.096 173.804 174.900 0.000 0.000 1.127 13 G CA -0.244 44.853 45.100 -0.006 0.000 0.885 13 G HN 0.617 nan 8.290 nan 0.000 0.477 14 E N 0.243 120.444 120.200 0.001 0.000 2.314 14 E HA 0.566 4.916 4.350 0.001 0.000 0.272 14 E C -1.511 175.092 176.600 0.006 0.000 0.884 14 E CA -0.628 55.776 56.400 0.008 0.000 0.753 14 E CB 2.905 32.608 29.700 0.005 0.000 1.213 14 E HN 0.256 nan 8.360 nan 0.000 0.432 15 V N 2.021 121.942 119.914 0.012 0.000 2.655 15 V HA 0.533 4.653 4.120 0.001 0.000 0.301 15 V C -0.270 175.832 176.094 0.013 0.000 1.082 15 V CA -0.770 61.533 62.300 0.006 0.000 0.899 15 V CB 1.385 33.206 31.823 -0.003 0.000 1.014 15 V HN 0.705 nan 8.190 nan 0.000 0.429 16 K N 3.354 123.760 120.400 0.009 0.000 2.156 16 K HA 0.970 5.291 4.320 0.001 0.000 0.250 16 K C -0.410 176.192 176.600 0.002 0.000 0.955 16 K CA -0.921 55.372 56.287 0.010 0.000 0.855 16 K CB 2.098 34.605 32.500 0.012 0.000 1.101 16 K HN 0.729 nan 8.250 nan 0.000 0.434 17 R N 0.873 121.374 120.500 0.002 0.000 2.523 17 R HA 0.454 4.794 4.340 0.001 0.000 0.278 17 R C -2.075 174.224 176.300 -0.002 0.000 1.150 17 R CA -0.503 55.594 56.100 -0.004 0.000 0.987 17 R CB 1.990 32.283 30.300 -0.010 0.000 1.232 17 R HN 0.428 nan 8.270 nan 0.000 0.424 18 V N 3.323 123.235 119.914 -0.003 0.000 2.380 18 V HA 0.363 4.483 4.120 0.001 0.000 0.286 18 V C 0.284 176.375 176.094 -0.006 0.000 1.015 18 V CA -0.719 61.580 62.300 -0.001 0.000 0.834 18 V CB 1.418 33.242 31.823 0.002 0.000 1.009 18 V HN 0.895 nan 8.190 nan 0.000 0.428 19 T N 0.796 115.345 114.554 -0.008 0.000 2.948 19 T HA 0.642 4.992 4.350 0.001 0.000 0.285 19 T C 1.375 176.069 174.700 -0.010 0.000 1.019 19 T CA 0.061 62.152 62.100 -0.016 0.000 1.013 19 T CB 1.848 70.697 68.868 -0.032 0.000 1.117 19 T HN 0.621 nan 8.240 nan 0.000 0.533 20 K N 0.500 120.890 120.400 -0.016 0.000 2.113 20 K HA -0.167 4.154 4.320 0.001 0.000 0.208 20 K C 1.952 178.559 176.600 0.012 0.000 1.047 20 K CA 2.450 58.735 56.287 -0.004 0.000 0.928 20 K CB -1.375 31.119 32.500 -0.010 0.000 0.716 20 K HN 0.881 nan 8.250 nan 0.000 0.446 21 E N -0.363 119.835 120.200 -0.003 0.000 2.122 21 E HA 0.045 4.395 4.350 0.001 0.000 0.190 21 E C 0.954 177.592 176.600 0.063 0.000 0.977 21 E CA 1.232 57.653 56.400 0.036 0.000 0.820 21 E CB 0.445 30.127 29.700 -0.031 0.000 0.770 21 E HN 0.767 nan 8.360 nan 0.000 0.462 22 T N -1.851 112.723 114.554 0.034 0.000 2.883 22 T HA 0.399 4.749 4.350 0.001 0.000 0.296 22 T C -0.898 173.816 174.700 0.024 0.000 1.117 22 T CA -1.082 61.042 62.100 0.040 0.000 1.006 22 T CB 1.694 70.586 68.868 0.039 0.000 1.191 22 T HN -0.094 nan 8.240 nan 0.000 0.508 23 N N 1.262 119.976 118.700 0.024 0.000 2.576 23 N HA 0.447 5.188 4.740 0.001 0.000 0.269 23 N C -1.697 173.821 175.510 0.013 0.000 1.058 23 N CA -0.273 52.787 53.050 0.017 0.000 0.860 23 N CB 1.768 40.265 38.487 0.018 0.000 1.249 23 N HN 0.530 nan 8.380 nan 0.000 0.525 24 V N 1.640 121.560 119.914 0.009 0.000 2.628 24 V HA 0.553 4.674 4.120 0.001 0.000 0.306 24 V C -0.194 175.906 176.094 0.010 0.000 1.045 24 V CA -0.626 61.678 62.300 0.005 0.000 0.905 24 V CB 1.765 33.588 31.823 -0.001 0.000 0.997 24 V HN 0.672 nan 8.190 nan 0.000 0.436 25 S N 3.873 119.581 115.700 0.014 0.000 2.775 25 S HA 0.674 5.145 4.470 0.001 0.000 0.277 25 S C -1.285 173.344 174.600 0.048 0.000 1.156 25 S CA -0.390 57.833 58.200 0.038 0.000 1.081 25 S CB 1.155 64.391 63.200 0.059 0.000 1.054 25 S HN 0.456 nan 8.310 nan 0.000 0.482 26 V N 3.486 123.431 119.914 0.052 0.000 2.628 26 V HA 0.975 5.095 4.120 0.001 0.000 0.306 26 V C 0.167 176.314 176.094 0.089 0.000 1.045 26 V CA -0.606 61.729 62.300 0.058 0.000 0.905 26 V CB 1.703 33.537 31.823 0.019 0.000 0.997 26 V HN 0.975 nan 8.190 nan 0.000 0.436 27 K N 4.252 124.727 120.400 0.125 0.000 2.581 27 K HA 0.842 5.162 4.320 0.001 0.000 0.249 27 K C -1.381 175.268 176.600 0.082 0.000 0.966 27 K CA -0.334 56.010 56.287 0.095 0.000 0.811 27 K CB 1.595 34.151 32.500 0.095 0.000 1.223 27 K HN 0.672 nan 8.250 nan 0.000 0.438 28 I N 2.341 122.934 120.570 0.038 0.000 2.499 28 I HA 0.368 4.538 4.170 0.001 0.000 0.288 28 I C -0.795 175.337 176.117 0.025 0.000 1.048 28 I CA -1.199 60.114 61.300 0.020 0.000 1.062 28 I CB 2.326 40.302 38.000 -0.041 0.000 1.238 28 I HN 0.705 nan 8.210 nan 0.000 0.426 29 N N 6.793 125.534 118.700 0.068 0.000 2.476 29 N HA 0.366 5.107 4.740 0.001 0.000 0.257 29 N C 0.437 176.053 175.510 0.177 0.000 0.970 29 N CA -0.383 52.719 53.050 0.087 0.000 0.938 29 N CB 1.673 40.206 38.487 0.077 0.000 1.144 29 N HN 0.605 nan 8.380 nan 0.000 0.500 30 L N 1.360 122.679 121.223 0.160 0.000 2.275 30 L HA 0.008 4.348 4.340 0.001 0.000 0.215 30 L C 0.207 177.231 176.870 0.257 0.000 1.119 30 L CA 0.906 55.928 54.840 0.302 0.000 0.790 30 L CB 0.030 42.187 42.059 0.164 0.000 0.919 30 L HN 0.412 nan 8.230 nan 0.000 0.443 31 D N 0.462 120.940 120.400 0.130 0.000 2.895 31 D HA 0.197 4.837 4.640 0.001 0.000 0.258 31 D C 0.875 177.196 176.300 0.035 0.000 1.311 31 D CA 0.117 54.152 54.000 0.058 0.000 0.843 31 D CB 0.463 41.286 40.800 0.038 0.000 1.055 31 D HN 0.153 nan 8.370 nan 0.000 0.486 32 G N 0.415 109.246 108.800 0.052 0.000 2.494 32 G HA2 0.217 4.177 3.960 0.001 0.000 0.270 32 G HA3 0.217 4.177 3.960 0.001 0.000 0.270 32 G C 0.929 175.820 174.900 -0.015 0.000 1.423 32 G CA 0.348 45.467 45.100 0.032 0.000 1.055 32 G HN 0.170 nan 8.290 nan 0.000 0.536 33 T N -4.402 110.144 114.554 -0.015 0.000 2.975 33 T HA 0.417 4.768 4.350 0.001 0.000 0.261 33 T C 1.222 175.896 174.700 -0.043 0.000 0.984 33 T CA 1.121 63.201 62.100 -0.033 0.000 0.911 33 T CB 0.266 69.122 68.868 -0.020 0.000 1.127 33 T HN 2.182 nan 8.240 nan 0.000 0.514 34 G N 0.901 109.684 108.800 -0.029 0.000 2.186 34 G HA2 -0.072 3.889 3.960 0.001 0.000 0.130 34 G HA3 -0.072 3.889 3.960 0.001 0.000 0.130 34 G C -0.280 174.619 174.900 -0.000 0.000 1.031 34 G CA -0.254 44.828 45.100 -0.030 0.000 0.697 34 G HN 0.626 nan 8.290 nan 0.000 0.494 35 V N 1.230 121.159 119.914 0.025 0.000 2.389 35 V HA 0.646 4.767 4.120 0.001 0.000 0.264 35 V C 0.855 176.978 176.094 0.048 0.000 1.049 35 V CA 0.274 62.594 62.300 0.033 0.000 0.932 35 V CB 1.033 32.879 31.823 0.039 0.000 1.011 35 V HN 1.095 nan 8.190 nan 0.000 0.475 36 A N 4.020 126.859 122.820 0.032 0.000 2.260 36 A HA 0.686 5.006 4.320 0.001 0.000 0.314 36 A C -0.242 177.357 177.584 0.024 0.000 1.257 36 A CA -0.340 51.712 52.037 0.025 0.000 0.871 36 A CB 0.592 19.592 19.000 0.001 0.000 1.166 36 A HN 0.746 nan 8.150 nan 0.000 0.522 37 D N 1.511 121.927 120.400 0.027 0.000 2.586 37 D HA 0.353 4.993 4.640 0.001 0.000 0.254 37 D C -1.149 175.113 176.300 -0.063 0.000 1.248 37 D CA 0.166 54.182 54.000 0.026 0.000 0.843 37 D CB 0.576 41.457 40.800 0.136 0.000 1.332 37 D HN 0.202 nan 8.370 nan 0.000 0.523 38 S N 0.652 116.306 115.700 -0.077 0.000 2.561 38 S HA 0.682 5.152 4.470 0.001 0.000 0.303 38 S C -0.927 173.614 174.600 -0.100 0.000 1.110 38 S CA -0.603 57.526 58.200 -0.118 0.000 1.034 38 S CB 1.809 64.946 63.200 -0.106 0.000 1.010 38 S HN 0.119 nan 8.310 nan 0.000 0.482 39 S N 1.589 117.223 115.700 -0.111 0.000 2.775 39 S HA 0.375 4.846 4.470 0.001 0.000 0.277 39 S C 0.405 174.963 174.600 -0.070 0.000 1.156 39 S CA -0.604 57.551 58.200 -0.075 0.000 1.081 39 S CB 0.605 63.771 63.200 -0.057 0.000 1.054 39 S HN 0.744 nan 8.310 nan 0.000 0.482 40 S N 1.782 117.449 115.700 -0.055 0.000 2.578 40 S HA 0.429 4.899 4.470 0.001 0.000 0.228 40 S C 1.378 175.972 174.600 -0.010 0.000 1.022 40 S CA 0.414 58.594 58.200 -0.034 0.000 0.967 40 S CB 0.529 63.709 63.200 -0.034 0.000 0.914 40 S HN 1.648 nan 8.310 nan 0.000 0.515 41 G N 1.603 110.396 108.800 -0.012 0.000 2.157 41 G HA2 -0.211 3.749 3.960 0.001 0.000 0.248 41 G HA3 -0.211 3.749 3.960 0.001 0.000 0.248 41 G C -0.076 174.834 174.900 0.017 0.000 0.979 41 G CA 0.239 45.344 45.100 0.008 0.000 0.650 41 G HN 0.623 nan 8.290 nan 0.000 0.529 42 I N 0.718 121.286 120.570 -0.004 0.000 2.428 42 I HA 0.276 4.446 4.170 0.001 0.000 0.279 42 I C -1.248 174.835 176.117 -0.056 0.000 1.040 42 I CA -2.418 58.876 61.300 -0.009 0.000 1.171 42 I CB 1.848 39.836 38.000 -0.019 0.000 1.312 42 I HN -0.186 nan 8.210 nan 0.000 0.470 43 P HA -0.218 nan 4.420 nan 0.000 0.216 43 P C 1.569 178.846 177.300 -0.037 0.000 1.153 43 P CA 1.447 64.535 63.100 -0.018 0.000 0.858 43 P CB 0.158 31.870 31.700 0.019 0.000 0.789 44 F N -0.279 119.561 119.950 -0.184 0.000 2.113 44 F HA -0.115 4.412 4.527 0.001 0.000 0.297 44 F C 2.019 177.586 175.800 -0.389 0.000 1.103 44 F CA 1.016 58.873 58.000 -0.238 0.000 1.248 44 F CB -0.914 37.911 39.000 -0.291 0.000 0.999 44 F HN -0.243 nan 8.300 nan 0.000 0.475 45 L N 0.421 121.348 121.223 -0.494 0.000 2.131 45 L HA -0.198 4.143 4.340 0.001 0.000 0.210 45 L C 1.803 178.388 176.870 -0.474 0.000 1.092 45 L CA 1.826 56.320 54.840 -0.576 0.000 0.759 45 L CB -1.003 40.792 42.059 -0.440 0.000 0.903 45 L HN 0.041 nan 8.230 nan 0.000 0.435 46 D N -1.760 118.456 120.400 -0.307 0.000 2.117 46 D HA -0.220 4.421 4.640 0.001 0.000 0.198 46 D C 2.021 178.174 176.300 -0.244 0.000 0.982 46 D CA 1.425 55.291 54.000 -0.223 0.000 0.828 46 D CB -0.176 40.548 40.800 -0.127 0.000 0.967 46 D HN 0.501 nan 8.370 nan 0.000 0.464 47 H N -0.152 118.690 119.070 -0.380 0.000 2.421 47 H HA -0.033 4.523 4.556 0.000 0.000 0.298 47 H C 1.795 176.827 175.328 -0.493 0.000 1.087 47 H CA 1.301 57.123 56.048 -0.377 0.000 1.330 47 H CB 0.052 29.584 29.762 -0.383 0.000 1.388 47 H HN -0.066 nan 8.280 nan 0.000 0.526 48 M N -0.322 118.798 119.600 -0.801 0.000 2.200 48 M HA -0.028 4.453 4.480 0.001 0.000 0.265 48 M C 2.179 177.920 176.300 -0.931 0.000 1.066 48 M CA 0.953 55.592 55.300 -1.101 0.000 1.127 48 M CB -0.708 30.904 32.600 -1.646 0.000 1.379 48 M HN 0.334 nan 8.290 nan 0.000 0.420 49 L N -0.137 120.690 121.223 -0.660 0.000 2.465 49 L HA -0.181 4.159 4.340 0.001 0.000 0.224 49 L C 1.246 178.009 176.870 -0.179 0.000 1.145 49 L CA 0.527 55.165 54.840 -0.337 0.000 0.834 49 L CB -0.507 41.417 42.059 -0.224 0.000 0.944 49 L HN 0.219 nan 8.230 nan 0.000 0.451 50 D N -1.118 119.145 120.400 -0.229 0.000 2.305 50 D HA -0.091 4.550 4.640 0.001 0.000 0.206 50 D C 2.239 178.489 176.300 -0.084 0.000 0.974 50 D CA 0.464 54.388 54.000 -0.127 0.000 0.871 50 D CB 0.122 40.848 40.800 -0.123 0.000 0.947 50 D HN 0.177 nan 8.370 nan 0.000 0.516 51 Q N 0.281 119.981 119.800 -0.167 0.000 2.167 51 Q HA -0.054 4.286 4.340 0.001 0.000 0.202 51 Q C 2.209 178.310 176.000 0.168 0.000 0.970 51 Q CA 0.352 56.163 55.803 0.013 0.000 0.855 51 Q CB -0.350 28.287 28.738 -0.168 0.000 0.911 51 Q HN 0.277 nan 8.270 nan 0.000 0.438 52 L N 0.644 121.947 121.223 0.133 0.000 2.017 52 L HA -0.134 4.206 4.340 0.001 0.000 0.208 52 L C 2.120 179.172 176.870 0.303 0.000 1.073 52 L CA 1.998 57.016 54.840 0.296 0.000 0.745 52 L CB -0.722 41.524 42.059 0.311 0.000 0.894 52 L HN 0.149 nan 8.230 nan 0.000 0.432 53 A N -1.906 121.030 122.820 0.193 0.000 1.840 53 A HA -0.194 4.126 4.320 0.001 0.000 0.214 53 A C 2.484 180.105 177.584 0.061 0.000 1.198 53 A CA 1.686 53.817 52.037 0.158 0.000 0.608 53 A CB -1.219 17.840 19.000 0.097 0.000 0.839 53 A HN 0.462 nan 8.150 nan 0.000 0.443 54 S N -1.394 114.331 115.700 0.042 0.000 2.442 54 S HA -0.186 4.285 4.470 0.001 0.000 0.236 54 S C 1.633 176.112 174.600 -0.202 0.000 1.007 54 S CA 1.573 59.727 58.200 -0.077 0.000 0.965 54 S CB -0.502 62.636 63.200 -0.104 0.000 0.773 54 S HN 0.725 nan 8.310 nan 0.000 0.504 55 H N -1.755 117.276 119.070 -0.065 0.000 2.855 55 H HA 0.269 4.825 4.556 0.001 0.000 0.259 55 H C 2.055 177.266 175.328 -0.196 0.000 0.972 55 H CA 0.632 56.622 56.048 -0.097 0.000 1.213 55 H CB -0.030 29.710 29.762 -0.036 0.000 1.451 55 H HN 0.497 nan 8.280 nan 0.000 0.484 56 G N 0.824 109.544 108.800 -0.134 0.000 2.939 56 G HA2 0.127 4.087 3.960 0.001 0.000 0.210 56 G HA3 0.127 4.087 3.960 0.001 0.000 0.210 56 G C 0.727 175.051 174.900 -0.959 0.000 1.160 56 G CA -0.258 44.469 45.100 -0.623 0.000 0.770 56 G HN 0.298 nan 8.290 nan 0.000 0.543 57 L N -0.263 120.672 121.223 -0.480 0.000 3.742 57 L HA -0.190 4.151 4.340 0.001 0.000 0.431 57 L C -0.398 176.254 176.870 -0.365 0.000 1.220 57 L CA -0.082 54.552 54.840 -0.344 0.000 0.863 57 L CB -2.016 39.878 42.059 -0.275 0.000 1.751 57 L HN 0.163 nan 8.230 nan 0.000 0.922 58 F N -0.556 119.388 119.950 -0.010 0.000 2.379 58 F HA 0.362 4.889 4.527 0.000 0.000 0.332 58 F C 1.115 176.920 175.800 0.007 0.000 1.096 58 F CA -0.939 57.061 58.000 -0.000 0.000 1.105 58 F CB 0.738 39.745 39.000 0.010 0.000 1.189 58 F HN -0.053 nan 8.300 nan 0.000 0.515 59 D N 2.206 122.731 120.400 0.209 0.000 2.280 59 D HA 0.363 5.003 4.640 0.001 0.000 0.243 59 D C -0.631 175.753 176.300 0.140 0.000 1.129 59 D CA 0.064 54.142 54.000 0.131 0.000 0.848 59 D CB 1.842 42.694 40.800 0.087 0.000 1.107 59 D HN 0.061 nan 8.370 nan 0.000 0.471 60 V N 3.340 123.329 119.914 0.125 0.000 2.487 60 V HA 0.218 4.338 4.120 0.001 0.000 0.298 60 V C -0.299 175.869 176.094 0.123 0.000 1.028 60 V CA -0.712 61.654 62.300 0.110 0.000 0.860 60 V CB 2.090 33.968 31.823 0.092 0.000 0.991 60 V HN 0.567 nan 8.190 nan 0.000 0.427 61 H N 4.444 123.526 119.070 0.020 0.000 2.991 61 H HA 0.597 5.153 4.556 0.001 0.000 0.304 61 H C -1.798 173.535 175.328 0.009 0.000 1.040 61 H CA -0.171 55.884 56.048 0.011 0.000 1.410 61 H CB 1.810 31.578 29.762 0.010 0.000 1.529 61 H HN 0.448 nan 8.280 nan 0.000 0.509 62 V N 5.019 124.740 119.914 -0.322 0.000 2.630 62 V HA 0.499 4.619 4.120 0.001 0.000 0.305 62 V C 0.016 175.898 176.094 -0.352 0.000 1.046 62 V CA -0.770 61.385 62.300 -0.242 0.000 0.934 62 V CB 2.064 33.821 31.823 -0.109 0.000 1.003 62 V HN 0.669 nan 8.190 nan 0.000 0.451 63 R N 2.163 122.539 120.500 -0.205 0.000 2.510 63 R HA 0.752 5.092 4.340 0.001 0.000 0.287 63 R C -1.223 175.046 176.300 -0.051 0.000 1.084 63 R CA 0.095 56.114 56.100 -0.135 0.000 0.934 63 R CB 1.781 32.016 30.300 -0.108 0.000 1.201 63 R HN 1.029 nan 8.270 nan 0.000 0.431 64 A N 1.904 124.704 122.820 -0.034 0.000 2.572 64 A HA 0.745 5.065 4.320 0.001 0.000 0.295 64 A C -1.386 176.202 177.584 0.007 0.000 1.072 64 A CA -0.754 51.279 52.037 -0.006 0.000 0.691 64 A CB 2.026 21.025 19.000 -0.001 0.000 1.291 64 A HN 0.594 nan 8.150 nan 0.000 0.404 65 T N 0.100 114.667 114.554 0.020 0.000 2.937 65 T HA 0.768 5.118 4.350 0.001 0.000 0.297 65 T C 0.112 174.843 174.700 0.052 0.000 0.991 65 T CA 0.010 62.130 62.100 0.032 0.000 0.990 65 T CB 1.484 70.368 68.868 0.026 0.000 0.991 65 T HN 1.654 nan 8.240 nan 0.000 0.440 66 G N 1.021 109.867 108.800 0.075 0.000 3.058 66 G HA2 0.548 4.509 3.960 0.001 0.000 0.282 66 G HA3 0.548 4.509 3.960 0.001 0.000 0.282 66 G C -1.277 173.721 174.900 0.163 0.000 1.248 66 G CA -0.904 44.262 45.100 0.109 0.000 0.822 66 G HN 0.539 nan 8.290 nan 0.000 0.579 67 D N 0.850 121.357 120.400 0.179 0.000 2.856 67 D HA 0.245 4.885 4.640 0.001 0.000 0.242 67 D C 1.948 178.284 176.300 0.061 0.000 1.226 67 D CA -0.248 53.857 54.000 0.175 0.000 0.855 67 D CB 0.777 41.598 40.800 0.035 0.000 1.065 67 D HN 0.111 nan 8.370 nan 0.000 0.462 68 V N 1.538 121.548 119.914 0.161 0.000 2.370 68 V HA -0.366 3.754 4.120 0.001 0.000 0.252 68 V C 2.572 178.712 176.094 0.077 0.000 1.068 68 V CA 2.016 64.375 62.300 0.097 0.000 1.061 68 V CB -0.900 30.986 31.823 0.105 0.000 0.656 68 V HN 0.657 nan 8.190 nan 0.000 0.455 69 H N -0.152 118.924 119.070 0.010 0.000 2.387 69 H HA -0.145 4.412 4.556 0.001 0.000 0.299 69 H C 2.169 177.493 175.328 -0.007 0.000 1.099 69 H CA 2.220 58.271 56.048 0.005 0.000 1.315 69 H CB -0.618 29.149 29.762 0.009 0.000 1.380 69 H HN 0.442 nan 8.280 nan 0.000 0.513 70 I N -0.025 120.213 120.570 -0.553 0.000 2.277 70 I HA -0.055 4.115 4.170 0.001 0.000 0.243 70 I C 0.413 176.402 176.117 -0.214 0.000 1.094 70 I CA 1.287 62.362 61.300 -0.374 0.000 1.393 70 I CB 0.116 37.855 38.000 -0.434 0.000 1.078 70 I HN 0.190 nan 8.210 nan 0.000 0.417 71 D N -1.741 118.540 120.400 -0.198 0.000 2.755 71 D HA 0.074 4.715 4.640 0.001 0.000 0.277 71 D C -0.957 175.297 176.300 -0.076 0.000 1.261 71 D CA -0.442 53.476 54.000 -0.136 0.000 0.759 71 D CB 0.992 41.666 40.800 -0.210 0.000 1.279 71 D HN -0.205 nan 8.370 nan 0.000 0.420 72 D N -0.718 119.675 120.400 -0.010 0.000 2.350 72 D HA 0.021 4.661 4.640 0.001 0.000 0.213 72 D C 1.357 177.682 176.300 0.041 0.000 1.031 72 D CA 0.404 54.434 54.000 0.050 0.000 0.861 72 D CB -0.048 40.839 40.800 0.144 0.000 0.926 72 D HN 0.454 nan 8.370 nan 0.000 0.520 73 H N 0.201 119.207 119.070 -0.106 0.000 2.319 73 H HA -0.108 4.448 4.556 0.000 0.000 0.299 73 H C 1.662 176.984 175.328 -0.009 0.000 1.092 73 H CA 1.994 57.990 56.048 -0.086 0.000 1.302 73 H CB 0.151 29.843 29.762 -0.117 0.000 1.373 73 H HN 0.328 nan 8.280 nan 0.000 0.497 74 H N -1.940 117.206 119.070 0.127 0.000 2.395 74 H HA -0.049 4.507 4.556 0.000 0.000 0.299 74 H C 2.006 177.331 175.328 -0.004 0.000 1.070 74 H CA 1.093 57.181 56.048 0.066 0.000 1.356 74 H CB 0.329 30.128 29.762 0.060 0.000 1.401 74 H HN 0.334 nan 8.280 nan 0.000 0.524 75 T N 0.340 114.977 114.554 0.139 0.000 2.812 75 T HA -0.168 4.182 4.350 0.001 0.000 0.264 75 T C 1.824 176.554 174.700 0.050 0.000 1.042 75 T CA 0.888 63.037 62.100 0.083 0.000 1.140 75 T CB -0.300 68.617 68.868 0.081 0.000 0.870 75 T HN 0.440 nan 8.240 nan 0.000 0.445 76 N N 0.927 119.654 118.700 0.044 0.000 2.021 76 N HA -0.242 4.498 4.740 0.001 0.000 0.198 76 N C 2.000 177.465 175.510 -0.075 0.000 1.041 76 N CA 1.996 55.073 53.050 0.045 0.000 0.862 76 N CB -0.121 38.373 38.487 0.013 0.000 1.048 76 N HN 0.523 nan 8.380 nan 0.000 0.427 77 E N 0.244 120.297 120.200 -0.245 0.000 2.038 77 E HA -0.201 4.149 4.350 0.001 0.000 0.195 77 E C 1.244 177.744 176.600 -0.166 0.000 1.000 77 E CA 1.923 58.122 56.400 -0.335 0.000 0.803 77 E CB -0.017 29.479 29.700 -0.341 0.000 0.750 77 E HN 0.360 nan 8.360 nan 0.000 0.448 78 D N -0.059 120.293 120.400 -0.082 0.000 2.183 78 D HA -0.090 4.550 4.640 0.001 0.000 0.203 78 D C 1.964 178.232 176.300 -0.054 0.000 0.969 78 D CA 0.704 54.671 54.000 -0.055 0.000 0.842 78 D CB -0.103 40.684 40.800 -0.021 0.000 0.957 78 D HN 0.302 nan 8.370 nan 0.000 0.484 79 I N 1.107 121.657 120.570 -0.033 0.000 2.179 79 I HA -0.266 3.905 4.170 0.001 0.000 0.242 79 I C 2.409 178.467 176.117 -0.099 0.000 1.088 79 I CA 1.130 62.421 61.300 -0.015 0.000 1.357 79 I CB -0.173 37.868 38.000 0.069 0.000 1.051 79 I HN -0.063 nan 8.210 nan 0.000 0.409 80 A N 0.610 123.297 122.820 -0.222 0.000 1.933 80 A HA -0.143 4.177 4.320 0.001 0.000 0.218 80 A C 2.271 179.662 177.584 -0.323 0.000 1.175 80 A CA 1.406 53.124 52.037 -0.531 0.000 0.628 80 A CB -0.807 17.758 19.000 -0.725 0.000 0.814 80 A HN 0.398 nan 8.150 nan 0.000 0.444 81 L N -1.038 120.066 121.223 -0.197 0.000 2.156 81 L HA -0.112 4.228 4.340 0.001 0.000 0.208 81 L C 3.000 179.810 176.870 -0.100 0.000 1.095 81 L CA 0.794 55.555 54.840 -0.131 0.000 0.770 81 L CB -0.406 41.600 42.059 -0.088 0.000 0.914 81 L HN 0.438 nan 8.230 nan 0.000 0.439 82 A N 0.416 123.182 122.820 -0.090 0.000 1.872 82 A HA -0.122 4.199 4.320 0.001 0.000 0.214 82 A C 2.180 179.728 177.584 -0.061 0.000 1.187 82 A CA 1.198 53.201 52.037 -0.058 0.000 0.614 82 A CB -0.571 18.406 19.000 -0.037 0.000 0.826 82 A HN 0.287 nan 8.150 nan 0.000 0.442 83 I N 0.062 120.583 120.570 -0.081 0.000 2.264 83 I HA -0.228 3.942 4.170 0.001 0.000 0.248 83 I C 2.588 178.660 176.117 -0.075 0.000 1.111 83 I CA 1.209 62.469 61.300 -0.067 0.000 1.382 83 I CB -0.404 37.558 38.000 -0.064 0.000 1.060 83 I HN 0.401 nan 8.210 nan 0.000 0.418 84 G N -0.391 108.347 108.800 -0.104 0.000 2.403 84 G HA2 -0.171 3.789 3.960 0.001 0.000 0.216 84 G HA3 -0.171 3.789 3.960 0.001 0.000 0.216 84 G C 1.666 176.533 174.900 -0.055 0.000 1.154 84 G CA 1.138 46.190 45.100 -0.079 0.000 0.784 84 G HN 0.275 nan 8.290 nan 0.000 0.538 85 T N 1.440 115.962 114.554 -0.053 0.000 2.857 85 T HA 0.123 4.473 4.350 0.001 0.000 0.266 85 T C 2.790 177.471 174.700 -0.032 0.000 1.048 85 T CA 1.165 63.242 62.100 -0.038 0.000 1.139 85 T CB -0.205 68.643 68.868 -0.034 0.000 0.874 85 T HN 0.336 nan 8.240 nan 0.000 0.455 86 A N 1.086 123.885 122.820 -0.034 0.000 1.972 86 A HA 0.021 4.341 4.320 0.001 0.000 0.219 86 A C 2.140 179.701 177.584 -0.038 0.000 1.169 86 A CA 1.025 53.045 52.037 -0.029 0.000 0.635 86 A CB -0.656 18.328 19.000 -0.025 0.000 0.810 86 A HN 0.355 nan 8.150 nan 0.000 0.446 87 L N -1.235 119.959 121.223 -0.050 0.000 2.093 87 L HA -0.041 4.299 4.340 0.001 0.000 0.208 87 L C 2.226 179.072 176.870 -0.040 0.000 1.085 87 L CA 1.347 56.151 54.840 -0.060 0.000 0.755 87 L CB -0.573 41.449 42.059 -0.062 0.000 0.904 87 L HN 0.394 nan 8.230 nan 0.000 0.435 88 L N -1.146 120.058 121.223 -0.031 0.000 2.179 88 L HA -0.105 4.236 4.340 0.001 0.000 0.208 88 L C 2.370 179.230 176.870 -0.017 0.000 1.096 88 L CA 1.470 56.296 54.840 -0.022 0.000 0.779 88 L CB -0.460 41.587 42.059 -0.021 0.000 0.922 88 L HN 0.119 nan 8.230 nan 0.000 0.443 89 K N -0.742 119.648 120.400 -0.017 0.000 2.063 89 K HA -0.136 4.184 4.320 0.001 0.000 0.208 89 K C 2.107 178.701 176.600 -0.009 0.000 1.048 89 K CA 1.457 57.737 56.287 -0.011 0.000 0.928 89 K CB -0.351 32.143 32.500 -0.011 0.000 0.713 89 K HN 0.431 nan 8.250 nan 0.000 0.442 90 A N 1.116 123.927 122.820 -0.014 0.000 1.877 90 A HA -0.144 4.177 4.320 0.001 0.000 0.216 90 A C 2.094 179.676 177.584 -0.004 0.000 1.186 90 A CA 1.317 53.348 52.037 -0.010 0.000 0.620 90 A CB -0.714 18.274 19.000 -0.021 0.000 0.822 90 A HN 0.187 nan 8.150 nan 0.000 0.443 91 L N -1.086 120.132 121.223 -0.008 0.000 2.191 91 L HA -0.029 4.311 4.340 0.001 0.000 0.212 91 L C 2.176 179.046 176.870 0.001 0.000 1.103 91 L CA 0.617 55.455 54.840 -0.002 0.000 0.769 91 L CB -1.207 40.847 42.059 -0.008 0.000 0.908 91 L HN 0.688 nan 8.230 nan 0.000 0.438 92 G N 0.371 109.170 108.800 -0.001 0.000 2.685 92 G HA2 -0.538 3.422 3.960 0.001 0.000 0.329 92 G HA3 -0.538 3.422 3.960 0.001 0.000 0.329 92 G C 1.013 175.915 174.900 0.002 0.000 1.271 92 G CA 1.401 46.501 45.100 0.000 0.000 1.003 92 G HN 0.366 nan 8.290 nan 0.000 0.549 93 E N 0.263 120.466 120.200 0.005 0.000 2.268 93 E HA 0.020 4.370 4.350 0.001 0.000 0.195 93 E C 1.622 178.227 176.600 0.009 0.000 0.995 93 E CA 1.876 58.280 56.400 0.007 0.000 0.836 93 E CB -0.486 29.219 29.700 0.008 0.000 0.763 93 E HN 1.286 nan 8.360 nan 0.000 0.491 94 R N -2.339 118.167 120.500 0.010 0.000 3.878 94 R HA -0.125 4.215 4.340 0.001 0.000 0.330 94 R C 0.584 176.896 176.300 0.020 0.000 1.186 94 R CA 0.884 56.992 56.100 0.013 0.000 0.885 94 R CB -2.975 27.330 30.300 0.007 0.000 1.377 94 R HN 0.644 nan 8.270 nan 0.000 0.523 95 K N 1.131 121.542 120.400 0.019 0.000 2.276 95 K HA 0.463 4.783 4.320 0.001 0.000 0.283 95 K C 1.220 177.835 176.600 0.025 0.000 1.044 95 K CA 0.438 56.738 56.287 0.022 0.000 0.944 95 K CB 0.547 33.058 32.500 0.017 0.000 1.012 95 K HN 0.720 nan 8.250 nan 0.000 0.472 96 G N 1.352 110.170 108.800 0.030 0.000 2.198 96 G HA2 -0.218 3.742 3.960 0.001 0.000 0.260 96 G HA3 -0.218 3.742 3.960 0.001 0.000 0.260 96 G C 0.276 175.198 174.900 0.037 0.000 1.025 96 G CA 0.675 45.794 45.100 0.032 0.000 0.769 96 G HN 1.549 nan 8.290 nan 0.000 0.507 97 I N -4.504 116.092 120.570 0.044 0.000 2.924 97 I HA 0.546 4.716 4.170 0.001 0.000 0.316 97 I C 1.241 177.402 176.117 0.074 0.000 1.014 97 I CA -1.368 59.962 61.300 0.050 0.000 1.106 97 I CB 0.796 38.822 38.000 0.043 0.000 1.311 97 I HN -0.180 nan 8.210 nan 0.000 0.502 98 N N 1.014 119.764 118.700 0.083 0.000 2.188 98 N HA -0.105 4.635 4.740 0.001 0.000 0.184 98 N C 1.111 176.744 175.510 0.205 0.000 1.018 98 N CA 0.984 54.108 53.050 0.124 0.000 0.858 98 N CB -0.341 38.213 38.487 0.112 0.000 0.989 98 N HN 0.678 nan 8.380 nan 0.000 0.426 99 R N -2.263 118.314 120.500 0.129 0.000 3.594 99 R HA -0.217 4.123 4.340 0.001 0.000 0.317 99 R C -0.724 175.526 176.300 -0.083 0.000 0.681 99 R CA 1.461 57.586 56.100 0.042 0.000 1.656 99 R CB -1.171 29.175 30.300 0.078 0.000 1.720 99 R HN 0.126 nan 8.270 nan 0.000 0.480 100 F N 0.204 120.181 119.950 0.045 0.000 2.436 100 F HA 0.577 5.104 4.527 0.000 0.000 0.340 100 F C 1.023 176.859 175.800 0.059 0.000 1.113 100 F CA 0.005 58.038 58.000 0.055 0.000 1.022 100 F CB 1.942 40.975 39.000 0.056 0.000 1.128 100 F HN 0.064 nan 8.300 nan 0.000 0.466 101 G N 1.042 109.956 108.800 0.189 0.000 2.453 101 G HA2 0.528 4.488 3.960 0.001 0.000 0.323 101 G HA3 0.528 4.488 3.960 0.001 0.000 0.323 101 G C -2.063 172.951 174.900 0.190 0.000 1.198 101 G CA -0.524 44.672 45.100 0.159 0.000 0.959 101 G HN 0.567 nan 8.290 nan 0.000 0.482 102 D N -0.478 120.049 120.400 0.212 0.000 2.548 102 D HA 0.451 5.091 4.640 0.001 0.000 0.214 102 D C -2.042 174.473 176.300 0.357 0.000 1.345 102 D CA -0.369 53.779 54.000 0.247 0.000 0.945 102 D CB 0.866 41.815 40.800 0.248 0.000 1.499 102 D HN 0.179 nan 8.370 nan 0.000 0.579 103 F N 2.179 122.211 119.950 0.135 0.000 2.588 103 F HA 0.505 5.033 4.527 0.001 0.000 0.314 103 F C -0.799 175.114 175.800 0.189 0.000 1.134 103 F CA -0.277 57.805 58.000 0.137 0.000 0.961 103 F CB 2.381 41.431 39.000 0.084 0.000 1.239 103 F HN 0.129 nan 8.300 nan 0.000 0.448 104 T N 4.538 118.898 114.554 -0.323 0.000 2.837 104 T HA 0.788 5.139 4.350 0.001 0.000 0.285 104 T C -0.819 173.653 174.700 -0.380 0.000 0.984 104 T CA -0.360 61.621 62.100 -0.198 0.000 1.049 104 T CB 1.077 69.839 68.868 -0.176 0.000 0.947 104 T HN 0.724 nan 8.240 nan 0.000 0.472 105 A N 5.579 128.352 122.820 -0.079 0.000 2.375 105 A HA 0.780 5.100 4.320 0.001 0.000 0.295 105 A C -2.878 174.715 177.584 0.015 0.000 1.066 105 A CA -1.707 50.343 52.037 0.023 0.000 0.722 105 A CB 1.384 20.509 19.000 0.208 0.000 1.206 105 A HN 0.523 nan 8.150 nan 0.000 0.435 106 P HA 0.592 nan 4.420 nan 0.000 0.287 106 P C -1.214 176.082 177.300 -0.007 0.000 1.270 106 P CA -0.553 62.545 63.100 -0.003 0.000 0.844 106 P CB 1.876 33.569 31.700 -0.012 0.000 1.068 107 L N 2.715 123.914 121.223 -0.040 0.000 2.529 107 L HA 0.399 4.739 4.340 0.001 0.000 0.260 107 L C -0.261 176.485 176.870 -0.207 0.000 0.997 107 L CA 0.319 55.086 54.840 -0.122 0.000 0.885 107 L CB -0.260 41.716 42.059 -0.138 0.000 1.185 107 L HN 0.361 nan 8.230 nan 0.000 0.442 108 D N 1.452 121.766 120.400 -0.144 0.000 3.996 108 D HA -0.299 4.341 4.640 0.001 0.000 0.140 108 D C 1.035 177.342 176.300 0.011 0.000 0.829 108 D CA 1.819 55.778 54.000 -0.069 0.000 1.111 108 D CB -0.339 40.403 40.800 -0.097 0.000 0.516 108 D HN 0.737 nan 8.370 nan 0.000 0.517 109 E N 1.975 122.228 120.200 0.087 0.000 2.482 109 E HA 0.173 4.524 4.350 0.001 0.000 0.196 109 E C 0.473 177.116 176.600 0.071 0.000 1.047 109 E CA 1.014 57.466 56.400 0.086 0.000 0.869 109 E CB -0.121 29.649 29.700 0.116 0.000 0.836 109 E HN 0.491 nan 8.360 nan 0.000 0.520 110 A N 1.011 123.873 122.820 0.071 0.000 2.293 110 A HA 0.605 4.926 4.320 0.001 0.000 0.302 110 A C -0.794 176.804 177.584 0.024 0.000 1.119 110 A CA -0.637 51.437 52.037 0.062 0.000 0.823 110 A CB 0.787 19.844 19.000 0.095 0.000 1.097 110 A HN 0.214 nan 8.150 nan 0.000 0.491 111 L N 2.876 124.110 121.223 0.017 0.000 2.661 111 L HA 0.495 4.836 4.340 0.001 0.000 0.263 111 L C -1.641 175.232 176.870 0.005 0.000 0.956 111 L CA -0.052 54.788 54.840 0.001 0.000 0.918 111 L CB 1.565 43.617 42.059 -0.011 0.000 1.280 111 L HN 0.562 nan 8.230 nan 0.000 0.416 112 I N 3.837 124.416 120.570 0.013 0.000 2.466 112 I HA 0.340 4.511 4.170 0.001 0.000 0.289 112 I C -0.383 175.776 176.117 0.070 0.000 1.026 112 I CA -0.506 60.805 61.300 0.019 0.000 1.078 112 I CB 1.690 39.686 38.000 -0.006 0.000 1.249 112 I HN 0.665 nan 8.210 nan 0.000 0.429 113 H N 5.948 124.994 119.070 -0.041 0.000 2.488 113 H HA 0.604 5.160 4.556 0.000 0.000 0.322 113 H C -1.568 173.767 175.328 0.012 0.000 1.078 113 H CA -0.536 55.501 56.048 -0.019 0.000 1.260 113 H CB 1.841 31.588 29.762 -0.025 0.000 1.425 113 H HN 0.347 nan 8.280 nan 0.000 0.471 114 V N 4.566 124.361 119.914 -0.199 0.000 2.409 114 V HA 0.190 4.310 4.120 0.001 0.000 0.291 114 V C -0.113 175.834 176.094 -0.246 0.000 1.020 114 V CA -0.547 61.639 62.300 -0.189 0.000 0.848 114 V CB 1.556 33.402 31.823 0.038 0.000 0.990 114 V HN 0.723 nan 8.190 nan 0.000 0.430 115 S N 5.122 120.691 115.700 -0.218 0.000 2.561 115 S HA 0.887 5.357 4.470 0.001 0.000 0.303 115 S C -0.868 173.782 174.600 0.084 0.000 1.110 115 S CA -0.524 57.656 58.200 -0.032 0.000 1.034 115 S CB 1.052 64.243 63.200 -0.015 0.000 1.010 115 S HN 0.673 nan 8.310 nan 0.000 0.482 116 L N 1.929 123.213 121.223 0.101 0.000 2.415 116 L HA 0.981 5.321 4.340 0.001 0.000 0.256 116 L C -1.308 175.540 176.870 -0.036 0.000 1.010 116 L CA -0.729 54.145 54.840 0.056 0.000 0.826 116 L CB 2.018 44.132 42.059 0.091 0.000 1.405 116 L HN 0.443 nan 8.230 nan 0.000 0.410 117 D N 1.089 121.401 120.400 -0.147 0.000 2.970 117 D HA 0.400 5.041 4.640 0.001 0.000 0.230 117 D C -1.371 174.771 176.300 -0.264 0.000 1.276 117 D CA -0.201 53.543 54.000 -0.427 0.000 0.910 117 D CB 1.734 42.167 40.800 -0.611 0.000 1.590 117 D HN 0.774 nan 8.370 nan 0.000 0.551 118 L N 3.656 124.730 121.223 -0.248 0.000 2.387 118 L HA 0.235 4.575 4.340 0.001 0.000 0.267 118 L C 1.183 177.978 176.870 -0.124 0.000 1.197 118 L CA -0.194 54.569 54.840 -0.128 0.000 1.070 118 L CB 0.220 42.231 42.059 -0.081 0.000 1.349 118 L HN 0.448 nan 8.230 nan 0.000 0.422 119 S N -0.886 114.750 115.700 -0.106 0.000 2.505 119 S HA 0.179 4.649 4.470 0.001 0.000 0.216 119 S C 1.464 176.041 174.600 -0.038 0.000 1.018 119 S CA 0.305 58.455 58.200 -0.083 0.000 0.911 119 S CB 0.812 63.962 63.200 -0.084 0.000 0.818 119 S HN 0.744 nan 8.310 nan 0.000 0.497 120 G N 1.376 110.158 108.800 -0.030 0.000 2.159 120 G HA2 -0.250 3.710 3.960 0.001 0.000 0.256 120 G HA3 -0.250 3.710 3.960 0.001 0.000 0.256 120 G C 0.000 174.896 174.900 -0.007 0.000 0.977 120 G CA -0.042 45.049 45.100 -0.015 0.000 0.652 120 G HN 0.589 nan 8.290 nan 0.000 0.531 121 R N 0.854 121.351 120.500 -0.005 0.000 2.483 121 R HA 0.466 4.807 4.340 0.001 0.000 0.303 121 R C -2.768 173.546 176.300 0.024 0.000 0.987 121 R CA -1.737 54.368 56.100 0.010 0.000 0.881 121 R CB 2.710 33.017 30.300 0.011 0.000 1.177 121 R HN 0.129 nan 8.270 nan 0.000 0.451 122 P HA 0.095 nan 4.420 nan 0.000 0.280 122 P C -1.526 175.835 177.300 0.103 0.000 1.244 122 P CA -0.221 62.900 63.100 0.035 0.000 0.784 122 P CB 0.835 32.539 31.700 0.006 0.000 0.913 123 Y N 3.311 123.568 120.300 -0.072 0.000 2.442 123 Y HA 0.484 5.034 4.550 -0.000 0.000 0.330 123 Y C -1.953 173.870 175.900 -0.129 0.000 1.100 123 Y CA -1.208 56.841 58.100 -0.086 0.000 1.034 123 Y CB 1.727 40.136 38.460 -0.085 0.000 1.285 123 Y HN 0.228 nan 8.280 nan 0.000 0.440 124 L N 5.632 126.378 121.223 -0.794 0.000 2.305 124 L HA 0.833 5.174 4.340 0.001 0.000 0.284 124 L C -0.341 176.094 176.870 -0.724 0.000 1.013 124 L CA -0.219 54.279 54.840 -0.571 0.000 0.819 124 L CB 1.471 43.344 42.059 -0.310 0.000 1.227 124 L HN 0.813 nan 8.230 nan 0.000 0.417 125 G N 4.042 112.674 108.800 -0.281 0.000 2.468 125 G HA2 0.370 4.331 3.960 0.001 0.000 0.320 125 G HA3 0.370 4.331 3.960 0.001 0.000 0.320 125 G C -1.838 173.139 174.900 0.128 0.000 1.137 125 G CA -0.238 44.934 45.100 0.119 0.000 0.984 125 G HN 0.550 nan 8.290 nan 0.000 0.462 126 Y N 2.538 122.810 120.300 -0.047 0.000 2.338 126 Y HA 0.417 4.967 4.550 0.000 0.000 0.328 126 Y C -0.463 175.426 175.900 -0.020 0.000 0.965 126 Y CA -1.159 56.904 58.100 -0.061 0.000 1.208 126 Y CB 1.516 39.926 38.460 -0.083 0.000 1.132 126 Y HN 0.544 nan 8.280 nan 0.000 0.469 127 N N 6.285 124.861 118.700 -0.206 0.000 2.844 127 N HA 0.359 5.099 4.740 0.001 0.000 0.268 127 N C -1.904 173.453 175.510 -0.256 0.000 1.574 127 N CA -0.355 52.616 53.050 -0.132 0.000 0.838 127 N CB 1.141 39.602 38.487 -0.043 0.000 1.177 127 N HN 0.392 nan 8.380 nan 0.000 0.495 128 L N 1.230 122.219 121.223 -0.390 0.000 2.471 128 L HA 0.472 4.813 4.340 0.001 0.000 0.263 128 L C -0.417 176.382 176.870 -0.118 0.000 0.985 128 L CA -0.214 54.402 54.840 -0.374 0.000 0.868 128 L CB 1.149 42.727 42.059 -0.802 0.000 1.203 128 L HN 0.395 nan 8.230 nan 0.000 0.429 129 E N 5.631 125.804 120.200 -0.045 0.000 2.046 129 E HA 0.522 4.872 4.350 0.001 0.000 0.279 129 E C -0.567 176.045 176.600 0.020 0.000 0.989 129 E CA -0.279 56.128 56.400 0.011 0.000 0.798 129 E CB 0.589 30.294 29.700 0.009 0.000 1.086 129 E HN 0.575 nan 8.360 nan 0.000 0.399 130 I N 4.354 124.951 120.570 0.045 0.000 2.304 130 I HA 0.268 4.438 4.170 0.001 0.000 0.291 130 I C -1.159 174.977 176.117 0.033 0.000 1.018 130 I CA -1.941 59.388 61.300 0.047 0.000 1.260 130 I CB 2.212 40.256 38.000 0.073 0.000 1.390 130 I HN 0.474 nan 8.210 nan 0.000 0.475 131 P HA -0.011 nan 4.420 nan 0.000 0.237 131 P C 0.181 177.485 177.300 0.007 0.000 1.178 131 P CA 0.631 63.739 63.100 0.014 0.000 0.766 131 P CB -0.133 31.575 31.700 0.012 0.000 0.876 132 T N -4.215 110.342 114.554 0.005 0.000 2.893 132 T HA 0.314 4.665 4.350 0.001 0.000 0.291 132 T C 0.856 175.546 174.700 -0.017 0.000 1.028 132 T CA -0.735 61.360 62.100 -0.008 0.000 0.995 132 T CB 2.015 70.875 68.868 -0.014 0.000 1.051 132 T HN -0.121 nan 8.240 nan 0.000 0.470 133 Q N 0.186 119.971 119.800 -0.025 0.000 2.378 133 Q HA 0.153 4.494 4.340 0.001 0.000 0.205 133 Q C 0.422 176.385 176.000 -0.062 0.000 0.954 133 Q CA 0.689 56.470 55.803 -0.037 0.000 0.901 133 Q CB 0.274 28.993 28.738 -0.032 0.000 0.981 133 Q HN 0.481 nan 8.270 nan 0.000 0.483 134 R N 0.173 120.637 120.500 -0.060 0.000 2.515 134 R HA 0.279 4.619 4.340 0.001 0.000 0.278 134 R C -1.586 174.660 176.300 -0.090 0.000 1.107 134 R CA -0.347 55.706 56.100 -0.079 0.000 0.945 134 R CB 2.191 32.457 30.300 -0.056 0.000 1.219 134 R HN -0.089 nan 8.270 nan 0.000 0.434 135 V N 1.789 121.609 119.914 -0.157 0.000 2.347 135 V HA 0.836 4.956 4.120 0.001 0.000 0.280 135 V C 0.949 176.930 176.094 -0.189 0.000 1.021 135 V CA 0.220 62.394 62.300 -0.209 0.000 0.847 135 V CB 0.560 32.145 31.823 -0.396 0.000 0.990 135 V HN 1.019 nan 8.190 nan 0.000 0.444 136 G N 5.054 113.809 108.800 -0.076 0.000 2.565 136 G HA2 -0.328 3.633 3.960 0.001 0.000 0.295 136 G HA3 -0.328 3.633 3.960 0.001 0.000 0.295 136 G C 0.827 175.728 174.900 0.001 0.000 1.165 136 G CA 1.174 46.266 45.100 -0.012 0.000 0.977 136 G HN 2.067 nan 8.290 nan 0.000 0.546 137 T N -2.983 111.597 114.554 0.043 0.000 3.129 137 T HA 0.479 4.829 4.350 0.001 0.000 0.267 137 T C 0.214 174.971 174.700 0.095 0.000 1.018 137 T CA 0.729 62.860 62.100 0.051 0.000 0.903 137 T CB 0.344 69.245 68.868 0.055 0.000 1.067 137 T HN 0.981 nan 8.240 nan 0.000 0.549 138 Y N 3.011 123.264 120.300 -0.077 0.000 2.383 138 Y HA 0.464 5.014 4.550 0.001 0.000 0.344 138 Y C -0.024 175.828 175.900 -0.079 0.000 0.986 138 Y CA -2.060 55.998 58.100 -0.070 0.000 1.175 138 Y CB 0.503 38.897 38.460 -0.111 0.000 1.152 138 Y HN 0.092 nan 8.280 nan 0.000 0.511 139 D N 3.639 123.819 120.400 -0.368 0.000 2.450 139 D HA -0.044 4.597 4.640 0.001 0.000 0.247 139 D C 0.840 176.807 176.300 -0.554 0.000 1.162 139 D CA 0.678 54.467 54.000 -0.352 0.000 0.879 139 D CB 1.511 42.176 40.800 -0.225 0.000 1.163 139 D HN 0.781 nan 8.370 nan 0.000 0.472 140 T N 3.002 117.383 114.554 -0.289 0.000 3.023 140 T HA -0.093 4.257 4.350 0.001 0.000 0.266 140 T C 1.545 176.184 174.700 -0.101 0.000 1.093 140 T CA 0.834 62.823 62.100 -0.184 0.000 1.129 140 T CB 0.094 68.920 68.868 -0.070 0.000 0.899 140 T HN 0.461 nan 8.240 nan 0.000 0.491 141 Q N 0.112 119.851 119.800 -0.100 0.000 2.500 141 Q HA 0.035 4.376 4.340 0.001 0.000 0.213 141 Q C 1.337 177.315 176.000 -0.037 0.000 0.974 141 Q CA 0.575 56.355 55.803 -0.038 0.000 0.918 141 Q CB 0.007 28.736 28.738 -0.016 0.000 0.980 141 Q HN 0.363 nan 8.270 nan 0.000 0.505 142 L N -0.874 120.274 121.223 -0.124 0.000 2.446 142 L HA -0.044 4.296 4.340 0.001 0.000 0.219 142 L C 1.955 178.893 176.870 0.113 0.000 1.116 142 L CA 0.733 55.532 54.840 -0.069 0.000 0.844 142 L CB -0.236 41.672 42.059 -0.251 0.000 0.970 142 L HN -0.004 nan 8.230 nan 0.000 0.457 143 V N -0.398 119.610 119.914 0.157 0.000 2.332 143 V HA -0.302 3.818 4.120 0.001 0.000 0.248 143 V C 2.512 178.798 176.094 0.320 0.000 1.055 143 V CA 1.911 64.420 62.300 0.348 0.000 1.038 143 V CB -0.377 31.707 31.823 0.435 0.000 0.651 143 V HN 0.516 nan 8.190 nan 0.000 0.450 144 E N -0.784 119.430 120.200 0.022 0.000 2.072 144 E HA -0.250 4.100 4.350 0.001 0.000 0.190 144 E C 2.301 178.818 176.600 -0.138 0.000 0.982 144 E CA 0.865 56.998 56.400 -0.446 0.000 0.803 144 E CB -0.117 29.074 29.700 -0.848 0.000 0.755 144 E HN 0.655 nan 8.360 nan 0.000 0.453 145 H N -0.559 118.435 119.070 -0.127 0.000 2.491 145 H HA -0.107 4.450 4.556 0.001 0.000 0.290 145 H C 1.561 176.844 175.328 -0.075 0.000 1.050 145 H CA 1.021 57.002 56.048 -0.112 0.000 1.309 145 H CB -0.185 29.485 29.762 -0.152 0.000 1.392 145 H HN 0.255 nan 8.280 nan 0.000 0.554 146 F N -0.252 119.684 119.950 -0.022 0.000 2.098 146 F HA -0.113 4.414 4.527 0.000 0.000 0.294 146 F C 1.882 177.526 175.800 -0.261 0.000 1.107 146 F CA 1.235 59.132 58.000 -0.172 0.000 1.234 146 F CB -0.665 38.195 39.000 -0.232 0.000 1.002 146 F HN 0.022 nan 8.300 nan 0.000 0.472 147 F N 0.274 120.258 119.950 0.056 0.000 2.234 147 F HA -0.157 4.370 4.527 0.001 0.000 0.299 147 F C 2.528 178.219 175.800 -0.181 0.000 1.087 147 F CA 1.199 59.113 58.000 -0.143 0.000 1.340 147 F CB -0.797 38.115 39.000 -0.147 0.000 1.031 147 F HN 0.069 nan 8.300 nan 0.000 0.500 148 Q N 0.405 120.208 119.800 0.005 0.000 2.084 148 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 148 Q C 2.164 178.126 176.000 -0.064 0.000 0.978 148 Q CA 2.254 58.017 55.803 -0.067 0.000 0.844 148 Q CB -0.434 28.230 28.738 -0.124 0.000 0.898 148 Q HN 0.189 nan 8.270 nan 0.000 0.426 149 S N -0.082 115.589 115.700 -0.049 0.000 2.395 149 S HA -0.017 4.454 4.470 0.001 0.000 0.225 149 S C 1.726 176.228 174.600 -0.163 0.000 1.027 149 S CA 0.789 58.944 58.200 -0.075 0.000 0.965 149 S CB -0.347 62.807 63.200 -0.077 0.000 0.812 149 S HN 0.501 nan 8.310 nan 0.000 0.482 150 L N 1.410 122.465 121.223 -0.281 0.000 2.012 150 L HA -0.084 4.256 4.340 0.001 0.000 0.210 150 L C 2.189 178.986 176.870 -0.122 0.000 1.073 150 L CA 1.337 56.014 54.840 -0.271 0.000 0.748 150 L CB -0.354 41.464 42.059 -0.401 0.000 0.891 150 L HN 0.109 nan 8.230 nan 0.000 0.431 151 V N 0.481 120.345 119.914 -0.084 0.000 2.407 151 V HA -0.280 3.840 4.120 0.001 0.000 0.248 151 V C 2.273 178.341 176.094 -0.044 0.000 1.055 151 V CA 1.996 64.272 62.300 -0.042 0.000 1.049 151 V CB -0.737 31.058 31.823 -0.047 0.000 0.662 151 V HN 0.551 nan 8.190 nan 0.000 0.455 152 N N 0.083 118.749 118.700 -0.057 0.000 2.223 152 N HA -0.121 4.619 4.740 0.001 0.000 0.185 152 N C 1.948 177.436 175.510 -0.036 0.000 1.016 152 N CA 1.939 54.964 53.050 -0.042 0.000 0.863 152 N CB -0.254 38.209 38.487 -0.041 0.000 0.983 152 N HN 0.741 nan 8.380 nan 0.000 0.429 153 T N -4.065 110.462 114.554 -0.046 0.000 3.039 153 T HA 0.102 4.452 4.350 0.001 0.000 0.250 153 T C 1.911 176.590 174.700 -0.034 0.000 1.052 153 T CA 0.731 62.807 62.100 -0.040 0.000 1.125 153 T CB -0.312 68.526 68.868 -0.049 0.000 0.908 153 T HN -0.003 nan 8.240 nan 0.000 0.473 154 S N 1.031 116.709 115.700 -0.036 0.000 2.442 154 S HA 0.204 4.674 4.470 0.001 0.000 0.236 154 S C 1.778 176.368 174.600 -0.017 0.000 1.007 154 S CA 1.263 59.449 58.200 -0.024 0.000 0.965 154 S CB -1.285 61.909 63.200 -0.010 0.000 0.773 154 S HN 1.407 nan 8.310 nan 0.000 0.504 155 G N 1.141 109.932 108.800 -0.016 0.000 2.225 155 G HA2 -0.274 3.686 3.960 0.001 0.000 0.264 155 G HA3 -0.274 3.686 3.960 0.001 0.000 0.264 155 G C -0.216 174.675 174.900 -0.013 0.000 1.060 155 G CA 0.549 45.641 45.100 -0.013 0.000 0.833 155 G HN 0.632 nan 8.290 nan 0.000 0.498 156 M N 1.084 120.680 119.600 -0.006 0.000 2.294 156 M HA 0.546 5.027 4.480 0.001 0.000 0.335 156 M C -0.065 176.232 176.300 -0.004 0.000 1.079 156 M CA -0.423 54.875 55.300 -0.003 0.000 0.982 156 M CB 1.331 33.951 32.600 0.034 0.000 1.651 156 M HN 0.040 nan 8.290 nan 0.000 0.437 157 T N 5.814 120.356 114.554 -0.021 0.000 2.729 157 T HA 0.479 4.830 4.350 0.001 0.000 0.296 157 T C -0.954 173.708 174.700 -0.064 0.000 0.928 157 T CA -0.334 61.755 62.100 -0.019 0.000 1.045 157 T CB 0.215 69.069 68.868 -0.024 0.000 0.902 157 T HN 0.520 nan 8.240 nan 0.000 0.500 158 L N 5.589 126.734 121.223 -0.131 0.000 2.406 158 L HA 0.399 4.739 4.340 0.001 0.000 0.270 158 L C -1.031 175.649 176.870 -0.316 0.000 0.982 158 L CA -0.535 54.217 54.840 -0.147 0.000 0.843 158 L CB 0.994 43.012 42.059 -0.069 0.000 1.225 158 L HN 0.602 nan 8.230 nan 0.000 0.412 159 H N 6.346 125.436 119.070 0.034 0.000 2.467 159 H HA 0.555 5.112 4.556 0.001 0.000 0.326 159 H C -0.600 174.657 175.328 -0.118 0.000 1.094 159 H CA -0.364 55.682 56.048 -0.004 0.000 1.253 159 H CB 1.862 31.639 29.762 0.026 0.000 1.439 159 H HN 0.528 nan 8.280 nan 0.000 0.479 160 I N 3.191 123.736 120.570 -0.042 0.000 2.509 160 I HA 0.412 4.582 4.170 0.001 0.000 0.293 160 I C 0.066 176.104 176.117 -0.131 0.000 1.020 160 I CA -0.685 60.511 61.300 -0.173 0.000 1.088 160 I CB 1.948 39.743 38.000 -0.342 0.000 1.267 160 I HN 0.330 nan 8.210 nan 0.000 0.430 161 R N 4.543 124.982 120.500 -0.101 0.000 2.510 161 R HA 0.265 4.605 4.340 0.001 0.000 0.294 161 R C -1.018 175.257 176.300 -0.041 0.000 1.056 161 R CA -0.716 55.361 56.100 -0.038 0.000 0.918 161 R CB 2.647 32.995 30.300 0.080 0.000 1.187 161 R HN 0.616 nan 8.270 nan 0.000 0.437 162 Q N 3.924 123.676 119.800 -0.080 0.000 2.307 162 Q HA 0.178 4.518 4.340 0.001 0.000 0.259 162 Q C 0.318 176.303 176.000 -0.026 0.000 0.998 162 Q CA 0.015 55.782 55.803 -0.059 0.000 0.923 162 Q CB 0.788 29.478 28.738 -0.080 0.000 1.196 162 Q HN 0.646 nan 8.270 nan 0.000 0.416 163 L N 2.502 123.717 121.223 -0.013 0.000 2.590 163 L HA 0.508 4.849 4.340 0.001 0.000 0.227 163 L C 0.173 177.038 176.870 -0.009 0.000 1.099 163 L CA -0.043 54.789 54.840 -0.013 0.000 0.872 163 L CB 0.442 42.490 42.059 -0.019 0.000 1.088 163 L HN 0.645 nan 8.230 nan 0.000 0.479 164 A N -0.274 122.545 122.820 -0.002 0.000 2.585 164 A HA 0.649 4.969 4.320 0.001 0.000 0.299 164 A C -0.640 176.959 177.584 0.025 0.000 1.047 164 A CA 0.157 52.200 52.037 0.010 0.000 0.723 164 A CB 0.878 19.884 19.000 0.010 0.000 1.275 164 A HN 0.094 nan 8.150 nan 0.000 0.408 165 G N 0.494 109.317 108.800 0.037 0.000 2.226 165 G HA2 0.472 4.432 3.960 0.001 0.000 0.257 165 G HA3 0.472 4.432 3.960 0.001 0.000 0.257 165 G C -0.578 174.353 174.900 0.051 0.000 1.732 165 G CA 0.287 45.423 45.100 0.059 0.000 0.914 165 G HN 0.720 nan 8.290 nan 0.000 0.742 166 E N 0.356 120.593 120.200 0.062 0.000 2.419 166 E HA 0.107 4.458 4.350 0.001 0.000 0.197 166 E C 1.024 177.638 176.600 0.023 0.000 0.920 166 E CA -0.471 55.950 56.400 0.036 0.000 1.085 166 E CB 0.295 30.013 29.700 0.029 0.000 1.084 166 E HN 0.394 nan 8.360 nan 0.000 0.490 167 N N 1.121 119.823 118.700 0.004 0.000 2.475 167 N HA 0.002 4.742 4.740 0.001 0.000 0.267 167 N C 0.286 175.811 175.510 0.024 0.000 1.169 167 N CA 0.131 53.139 53.050 -0.069 0.000 0.947 167 N CB 1.210 39.475 38.487 -0.369 0.000 1.061 167 N HN -0.010 nan 8.380 nan 0.000 0.466 168 S N 2.452 118.177 115.700 0.042 0.000 2.402 168 S HA -0.151 4.319 4.470 0.001 0.000 0.229 168 S C 1.454 176.161 174.600 0.179 0.000 1.021 168 S CA 0.724 58.978 58.200 0.091 0.000 0.974 168 S CB -0.335 62.896 63.200 0.050 0.000 0.800 168 S HN 0.719 nan 8.310 nan 0.000 0.484 169 H N 1.100 120.234 119.070 0.106 0.000 2.321 169 H HA -0.063 4.493 4.556 0.000 0.000 0.300 169 H C 1.927 177.470 175.328 0.359 0.000 1.087 169 H CA 2.077 58.284 56.048 0.264 0.000 1.319 169 H CB -0.364 29.532 29.762 0.223 0.000 1.379 169 H HN 0.588 nan 8.280 nan 0.000 0.501 170 H N -0.879 118.298 119.070 0.179 0.000 2.352 170 H HA -0.104 4.452 4.556 0.000 0.000 0.299 170 H C 2.386 177.759 175.328 0.075 0.000 1.097 170 H CA 1.089 57.197 56.048 0.100 0.000 1.311 170 H CB 0.139 29.965 29.762 0.107 0.000 1.377 170 H HN 0.332 nan 8.280 nan 0.000 0.504 171 I N 0.485 121.190 120.570 0.226 0.000 2.252 171 I HA -0.249 3.921 4.170 0.001 0.000 0.245 171 I C 2.127 178.334 176.117 0.151 0.000 1.102 171 I CA 1.107 62.495 61.300 0.146 0.000 1.385 171 I CB -0.095 37.970 38.000 0.109 0.000 1.064 171 I HN 0.212 nan 8.210 nan 0.000 0.414 172 I N 0.408 121.109 120.570 0.219 0.000 2.202 172 I HA -0.273 3.898 4.170 0.001 0.000 0.242 172 I C 2.563 178.866 176.117 0.311 0.000 1.091 172 I CA 1.374 62.867 61.300 0.321 0.000 1.368 172 I CB -0.390 37.906 38.000 0.493 0.000 1.058 172 I HN 0.211 nan 8.210 nan 0.000 0.410 173 E N 1.205 121.504 120.200 0.165 0.000 2.058 173 E HA -0.264 4.086 4.350 0.001 0.000 0.194 173 E C 2.275 178.921 176.600 0.075 0.000 0.997 173 E CA 1.491 57.920 56.400 0.049 0.000 0.801 173 E CB -0.088 29.549 29.700 -0.105 0.000 0.746 173 E HN 0.486 nan 8.360 nan 0.000 0.450 174 A N -0.062 122.798 122.820 0.067 0.000 1.972 174 A HA -0.167 4.153 4.320 0.001 0.000 0.219 174 A C 2.309 179.934 177.584 0.068 0.000 1.169 174 A CA 1.894 53.959 52.037 0.046 0.000 0.635 174 A CB -0.755 18.270 19.000 0.041 0.000 0.810 174 A HN 0.310 nan 8.150 nan 0.000 0.446 175 T N -0.755 113.847 114.554 0.080 0.000 2.737 175 T HA -0.092 4.259 4.350 0.001 0.000 0.265 175 T C 1.467 176.200 174.700 0.055 0.000 1.038 175 T CA 1.537 63.639 62.100 0.003 0.000 1.144 175 T CB -0.432 68.396 68.868 -0.067 0.000 0.866 175 T HN 0.449 nan 8.240 nan 0.000 0.434 176 F N 1.368 121.421 119.950 0.171 0.000 2.365 176 F HA 0.048 4.575 4.527 0.001 0.000 0.300 176 F C 2.343 178.210 175.800 0.112 0.000 1.090 176 F CA 0.814 58.952 58.000 0.230 0.000 1.408 176 F CB -0.174 38.884 39.000 0.096 0.000 1.060 176 F HN 0.062 nan 8.300 nan 0.000 0.534 177 K N -0.133 120.334 120.400 0.111 0.000 2.007 177 K HA -0.041 4.279 4.320 0.001 0.000 0.206 177 K C 2.354 179.017 176.600 0.105 0.000 1.047 177 K CA 1.063 57.303 56.287 -0.079 0.000 0.937 177 K CB -0.383 32.011 32.500 -0.178 0.000 0.718 177 K HN 0.167 nan 8.250 nan 0.000 0.438 178 A N 0.802 123.740 122.820 0.196 0.000 1.969 178 A HA -0.158 4.162 4.320 0.001 0.000 0.218 178 A C 1.945 179.686 177.584 0.262 0.000 1.169 178 A CA 1.062 53.286 52.037 0.313 0.000 0.635 178 A CB -0.588 18.555 19.000 0.239 0.000 0.810 178 A HN 0.364 nan 8.150 nan 0.000 0.445 179 F N 1.173 121.169 119.950 0.077 0.000 2.113 179 F HA -0.010 4.517 4.527 0.001 0.000 0.297 179 F C 2.467 178.362 175.800 0.159 0.000 1.103 179 F CA 0.975 59.022 58.000 0.078 0.000 1.248 179 F CB -0.726 38.312 39.000 0.064 0.000 0.999 179 F HN 0.236 nan 8.300 nan 0.000 0.475 180 A N 1.045 123.901 122.820 0.060 0.000 1.902 180 A HA -0.177 4.143 4.320 0.001 0.000 0.217 180 A C 2.378 179.929 177.584 -0.056 0.000 1.181 180 A CA 1.682 53.740 52.037 0.034 0.000 0.623 180 A CB -0.670 18.441 19.000 0.184 0.000 0.818 180 A HN 0.444 nan 8.150 nan 0.000 0.443 181 R N -0.768 119.666 120.500 -0.109 0.000 2.148 181 R HA 0.052 4.392 4.340 0.001 0.000 0.223 181 R C 2.269 178.421 176.300 -0.247 0.000 1.088 181 R CA 1.050 56.962 56.100 -0.313 0.000 0.985 181 R CB -0.359 29.486 30.300 -0.758 0.000 0.880 181 R HN 0.521 nan 8.270 nan 0.000 0.451 182 A N 1.132 123.899 122.820 -0.088 0.000 1.975 182 A HA 0.023 4.343 4.320 0.001 0.000 0.215 182 A C 2.123 179.687 177.584 -0.033 0.000 1.170 182 A CA 0.319 52.359 52.037 0.006 0.000 0.656 182 A CB -0.279 18.786 19.000 0.109 0.000 0.821 182 A HN 0.150 nan 8.150 nan 0.000 0.449 183 L N -0.617 120.530 121.223 -0.128 0.000 2.131 183 L HA -0.185 4.155 4.340 0.001 0.000 0.210 183 L C 2.773 179.714 176.870 0.120 0.000 1.092 183 L CA 1.789 56.577 54.840 -0.086 0.000 0.759 183 L CB -0.293 41.614 42.059 -0.254 0.000 0.903 183 L HN 0.542 nan 8.230 nan 0.000 0.435 184 R N -0.472 120.053 120.500 0.043 0.000 2.062 184 R HA -0.200 4.141 4.340 0.001 0.000 0.229 184 R C 2.294 178.580 176.300 -0.024 0.000 1.128 184 R CA 1.406 57.477 56.100 -0.048 0.000 0.960 184 R CB -0.236 29.913 30.300 -0.251 0.000 0.855 184 R HN 0.347 nan 8.270 nan 0.000 0.432 185 Q N -0.259 119.520 119.800 -0.035 0.000 2.096 185 Q HA -0.187 4.154 4.340 0.001 0.000 0.204 185 Q C 1.831 177.859 176.000 0.046 0.000 0.982 185 Q CA 1.959 57.764 55.803 0.004 0.000 0.850 185 Q CB -0.083 28.672 28.738 0.028 0.000 0.901 185 Q HN 0.513 nan 8.270 nan 0.000 0.422 186 A N -0.088 122.765 122.820 0.055 0.000 1.930 186 A HA -0.111 4.209 4.320 0.001 0.000 0.215 186 A C 2.107 179.725 177.584 0.057 0.000 1.176 186 A CA 1.606 53.683 52.037 0.066 0.000 0.632 186 A CB -0.626 18.399 19.000 0.042 0.000 0.819 186 A HN 0.589 nan 8.150 nan 0.000 0.445 187 T N -1.791 112.803 114.554 0.066 0.000 3.055 187 T HA 0.081 4.432 4.350 0.001 0.000 0.265 187 T C 0.744 175.481 174.700 0.062 0.000 1.111 187 T CA 0.522 62.666 62.100 0.075 0.000 1.118 187 T CB -0.161 68.791 68.868 0.140 0.000 0.909 187 T HN 0.539 nan 8.240 nan 0.000 0.501 188 E N 2.094 122.322 120.200 0.047 0.000 2.376 188 E HA 0.303 4.654 4.350 0.001 0.000 0.254 188 E C 0.050 176.670 176.600 0.033 0.000 1.213 188 E CA -0.295 56.123 56.400 0.029 0.000 0.945 188 E CB 0.584 30.288 29.700 0.008 0.000 1.057 188 E HN 0.448 nan 8.360 nan 0.000 0.479 189 T N -0.761 113.808 114.554 0.024 0.000 2.817 189 T HA 0.133 4.483 4.350 0.001 0.000 0.293 189 T C -0.310 174.406 174.700 0.026 0.000 0.964 189 T CA -1.054 61.062 62.100 0.026 0.000 1.085 189 T CB 1.083 69.963 68.868 0.019 0.000 0.921 189 T HN 0.281 nan 8.240 nan 0.000 0.502 190 D N 3.767 124.186 120.400 0.033 0.000 2.295 190 D HA 0.268 4.908 4.640 0.001 0.000 0.248 190 D C -2.224 174.091 176.300 0.023 0.000 1.154 190 D CA -2.307 51.712 54.000 0.032 0.000 0.857 190 D CB 0.816 41.642 40.800 0.042 0.000 1.117 190 D HN 0.280 nan 8.370 nan 0.000 0.468 191 P HA 0.169 nan 4.420 nan 0.000 0.257 191 P C -0.030 177.279 177.300 0.014 0.000 1.359 191 P CA 0.221 63.329 63.100 0.014 0.000 1.239 191 P CB -0.326 31.381 31.700 0.011 0.000 1.549 192 R N 0.000 120.509 120.500 0.016 0.000 2.786 192 R HA 0.000 4.340 4.340 0.001 0.000 0.208 192 R CA 0.000 56.110 56.100 0.016 0.000 0.921 192 R CB 0.000 30.312 30.300 0.021 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535