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 3bex_1_B DATA FIRST_RESID -2 DATA SEQUENCE MDPMYLLVDV GNTHSVFSIT EDGKTFRRWR LSTGVFQTED ELFSHLHPLL DATA SEQUENCE GDAMREIKGI GVASVVPTQN TVIERFSQKY FHISPIWVKA KNGCVKWNVK DATA SEQUENCE NPSEVGADRV ANVVAFVKEY GKNGIIIDMG TATTVDLVVN GSYEGGAILP DATA SEQUENCE GFFMMVHSLF RGTAKLPLVE VKPADFVVGK DTEENIRLGV VNGSVYALEG DATA SEQUENCE IIGRIKEVYG DLPVVLTGGQ SKIVKDMIKH EIFDEDLTIK GVYHFCFG 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 -2 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.285 176.300 -0.025 0.000 1.140 -2 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 -2 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 -1 D N 2.665 123.033 120.400 -0.053 0.000 2.552 -1 D HA 0.334 4.970 4.640 -0.007 0.000 0.285 -1 D C -2.512 173.702 176.300 -0.144 0.000 1.206 -1 D CA -0.849 53.109 54.000 -0.070 0.000 0.826 -1 D CB 1.090 41.847 40.800 -0.070 0.000 1.179 -1 D HN 0.185 nan 8.370 nan 0.000 0.508 0 P HA 0.046 nan 4.420 nan 0.000 0.268 0 P C 0.041 176.948 177.300 -0.655 0.000 1.205 0 P CA -0.275 62.578 63.100 -0.410 0.000 0.771 0 P CB 1.061 32.473 31.700 -0.479 0.000 0.858 1 M N 3.815 123.090 119.600 -0.542 0.000 2.162 1 M HA 0.256 4.732 4.480 -0.007 0.000 0.356 1 M C -1.285 174.628 176.300 -0.646 0.000 1.303 1 M CA -0.164 54.865 55.300 -0.451 0.000 1.116 1 M CB 0.128 32.600 32.600 -0.214 0.000 1.632 1 M HN 0.229 nan 8.290 nan 0.000 0.469 2 Y N 4.319 124.508 120.300 -0.185 0.000 2.429 2 Y HA 0.521 5.067 4.550 -0.008 0.000 0.342 2 Y C -0.670 175.194 175.900 -0.061 0.000 1.004 2 Y CA -1.003 56.936 58.100 -0.269 0.000 1.075 2 Y CB 1.466 39.613 38.460 -0.522 0.000 1.214 2 Y HN 0.604 nan 8.280 nan 0.000 0.455 3 L N 4.626 125.927 121.223 0.130 0.000 2.275 3 L HA 0.612 4.947 4.340 -0.007 0.000 0.288 3 L C -1.431 175.589 176.870 0.250 0.000 1.046 3 L CA -0.381 54.565 54.840 0.176 0.000 0.805 3 L CB 0.388 42.502 42.059 0.092 0.000 1.193 3 L HN 0.536 nan 8.230 nan 0.000 0.426 4 L N 5.983 127.362 121.223 0.260 0.000 2.322 4 L HA 0.725 5.060 4.340 -0.007 0.000 0.281 4 L C -0.885 176.023 176.870 0.064 0.000 1.014 4 L CA -0.886 54.077 54.840 0.205 0.000 0.815 4 L CB 1.903 44.115 42.059 0.256 0.000 1.247 4 L HN 0.300 nan 8.230 nan 0.000 0.421 5 V N 0.849 120.725 119.914 -0.064 0.000 2.588 5 V HA 0.368 4.484 4.120 -0.007 0.000 0.304 5 V C -1.067 174.881 176.094 -0.243 0.000 1.042 5 V CA -0.462 61.667 62.300 -0.284 0.000 0.877 5 V CB 2.140 33.766 31.823 -0.329 0.000 0.996 5 V HN 0.716 nan 8.190 nan 0.000 0.425 6 D N 3.600 123.830 120.400 -0.282 0.000 2.454 6 D HA 0.373 5.008 4.640 -0.007 0.000 0.247 6 D C -0.726 175.464 176.300 -0.184 0.000 1.129 6 D CA -0.253 53.639 54.000 -0.180 0.000 0.877 6 D CB 1.686 42.410 40.800 -0.127 0.000 1.082 6 D HN 0.251 nan 8.370 nan 0.000 0.537 7 V N 4.133 123.970 119.914 -0.129 0.000 2.356 7 V HA 0.609 4.725 4.120 -0.007 0.000 0.258 7 V C 1.276 177.345 176.094 -0.042 0.000 1.065 7 V CA -0.321 61.932 62.300 -0.078 0.000 0.935 7 V CB 0.739 32.556 31.823 -0.011 0.000 1.061 7 V HN 0.588 nan 8.190 nan 0.000 0.484 8 G N 3.027 111.805 108.800 -0.036 0.000 2.511 8 G HA2 0.223 4.179 3.960 -0.007 0.000 0.316 8 G HA3 0.223 4.179 3.960 -0.007 0.000 0.316 8 G C 0.714 175.590 174.900 -0.039 0.000 1.210 8 G CA -0.563 44.519 45.100 -0.030 0.000 0.969 8 G HN 0.524 nan 8.290 nan 0.000 0.492 9 N N -0.692 117.978 118.700 -0.049 0.000 2.223 9 N HA -0.102 4.633 4.740 -0.007 0.000 0.185 9 N C 1.887 177.333 175.510 -0.106 0.000 1.016 9 N CA 1.678 54.690 53.050 -0.064 0.000 0.863 9 N CB 0.198 38.654 38.487 -0.052 0.000 0.983 9 N HN 0.453 nan 8.380 nan 0.000 0.429 10 T N -0.477 113.979 114.554 -0.164 0.000 3.087 10 T HA 0.108 4.453 4.350 -0.007 0.000 0.237 10 T C 0.278 174.708 174.700 -0.450 0.000 0.990 10 T CA 0.432 62.315 62.100 -0.361 0.000 1.160 10 T CB 0.353 68.929 68.868 -0.486 0.000 0.923 10 T HN 0.147 nan 8.240 nan 0.000 0.442 11 H N 0.466 119.523 119.070 -0.022 0.000 2.690 11 H HA 0.661 5.212 4.556 -0.008 0.000 0.368 11 H C -0.990 174.328 175.328 -0.017 0.000 1.150 11 H CA -0.652 55.390 56.048 -0.010 0.000 1.174 11 H CB 1.754 31.508 29.762 -0.013 0.000 1.684 11 H HN 0.023 nan 8.280 nan 0.000 0.538 12 S N 1.586 117.375 115.700 0.149 0.000 2.498 12 S HA 0.317 4.783 4.470 -0.007 0.000 0.317 12 S C -0.019 174.559 174.600 -0.037 0.000 1.090 12 S CA -0.677 57.517 58.200 -0.011 0.000 1.089 12 S CB 1.158 64.376 63.200 0.029 0.000 0.997 12 S HN 0.249 nan 8.310 nan 0.000 0.470 13 V N 4.648 124.457 119.914 -0.175 0.000 2.465 13 V HA 0.489 4.604 4.120 -0.007 0.000 0.279 13 V C -0.850 175.072 176.094 -0.288 0.000 1.045 13 V CA -0.311 61.938 62.300 -0.086 0.000 0.938 13 V CB 0.505 32.292 31.823 -0.060 0.000 0.986 13 V HN 0.756 nan 8.190 nan 0.000 0.467 14 F N 2.868 122.905 119.950 0.145 0.000 2.493 14 F HA 0.644 5.166 4.527 -0.008 0.000 0.329 14 F C 0.308 176.303 175.800 0.324 0.000 1.126 14 F CA -0.219 57.895 58.000 0.190 0.000 0.937 14 F CB 2.140 41.230 39.000 0.150 0.000 1.146 14 F HN 0.435 nan 8.300 nan 0.000 0.442 15 S N 4.689 120.632 115.700 0.404 0.000 2.541 15 S HA 0.812 5.277 4.470 -0.007 0.000 0.280 15 S C -0.961 173.863 174.600 0.374 0.000 1.112 15 S CA -0.644 57.774 58.200 0.363 0.000 0.925 15 S CB 0.913 64.249 63.200 0.227 0.000 1.067 15 S HN 0.573 nan 8.310 nan 0.000 0.479 16 I N 1.375 122.159 120.570 0.356 0.000 2.530 16 I HA 0.832 4.998 4.170 -0.007 0.000 0.297 16 I C -0.404 175.773 176.117 0.100 0.000 1.011 16 I CA -0.449 60.995 61.300 0.241 0.000 1.107 16 I CB 2.120 40.264 38.000 0.240 0.000 1.285 16 I HN 0.540 nan 8.210 nan 0.000 0.436 17 T N 2.430 116.983 114.554 -0.001 0.000 2.900 17 T HA 0.386 4.732 4.350 -0.007 0.000 0.303 17 T C -0.118 174.471 174.700 -0.186 0.000 1.142 17 T CA -0.344 61.609 62.100 -0.246 0.000 1.007 17 T CB 2.018 70.500 68.868 -0.644 0.000 1.156 17 T HN 0.869 nan 8.240 nan 0.000 0.490 18 E N 0.873 120.932 120.200 -0.234 0.000 2.526 18 E HA 0.156 4.502 4.350 -0.007 0.000 0.208 18 E C -0.075 176.429 176.600 -0.160 0.000 0.997 18 E CA 0.058 56.348 56.400 -0.184 0.000 0.961 18 E CB 0.593 30.202 29.700 -0.152 0.000 1.030 18 E HN 0.687 nan 8.360 nan 0.000 0.483 19 D N -2.005 118.238 120.400 -0.261 0.000 2.475 19 D HA 0.052 4.688 4.640 -0.007 0.000 0.306 19 D C 1.208 177.245 176.300 -0.438 0.000 1.304 19 D CA 0.440 54.304 54.000 -0.228 0.000 0.862 19 D CB -0.219 40.468 40.800 -0.188 0.000 1.306 19 D HN 0.070 nan 8.370 nan 0.000 0.494 20 G N 1.024 109.261 108.800 -0.939 0.000 2.168 20 G HA2 -0.356 3.599 3.960 -0.007 0.000 0.257 20 G HA3 -0.356 3.599 3.960 -0.007 0.000 0.257 20 G C 1.030 175.485 174.900 -0.741 0.000 0.997 20 G CA 1.010 45.205 45.100 -1.509 0.000 0.708 20 G HN 0.373 nan 8.290 nan 0.000 0.520 21 K N -0.623 119.393 120.400 -0.639 0.000 2.325 21 K HA 0.165 4.480 4.320 -0.007 0.000 0.203 21 K C 1.355 177.800 176.600 -0.258 0.000 1.128 21 K CA 1.500 57.624 56.287 -0.271 0.000 0.931 21 K CB 0.161 32.560 32.500 -0.169 0.000 1.125 21 K HN 0.721 nan 8.250 nan 0.000 0.487 22 T N -0.970 113.288 114.554 -0.492 0.000 2.856 22 T HA 0.717 5.062 4.350 -0.007 0.000 0.283 22 T C -0.528 173.805 174.700 -0.612 0.000 1.008 22 T CA -0.699 61.210 62.100 -0.319 0.000 0.997 22 T CB 1.123 69.890 68.868 -0.168 0.000 0.992 22 T HN -0.105 nan 8.240 nan 0.000 0.454 23 F N 0.433 120.319 119.950 -0.107 0.000 2.569 23 F HA 0.581 5.103 4.527 -0.007 0.000 0.312 23 F C 0.504 176.219 175.800 -0.143 0.000 1.109 23 F CA -1.200 56.736 58.000 -0.107 0.000 0.919 23 F CB 2.403 41.346 39.000 -0.096 0.000 1.211 23 F HN 0.392 nan 8.300 nan 0.000 0.446 24 R N 2.522 123.012 120.500 -0.016 0.000 2.407 24 R HA 0.689 5.024 4.340 -0.007 0.000 0.303 24 R C -0.519 175.543 176.300 -0.397 0.000 0.981 24 R CA -0.944 54.995 56.100 -0.270 0.000 0.905 24 R CB 1.861 31.980 30.300 -0.301 0.000 1.099 24 R HN 0.749 nan 8.270 nan 0.000 0.459 25 R N 2.064 122.183 120.500 -0.635 0.000 2.725 25 R HA 0.487 4.822 4.340 -0.007 0.000 0.277 25 R C -1.315 174.614 176.300 -0.618 0.000 0.987 25 R CA -0.805 55.044 56.100 -0.420 0.000 0.901 25 R CB 1.853 32.070 30.300 -0.138 0.000 1.207 25 R HN 0.479 nan 8.270 nan 0.000 0.463 26 W N 1.197 122.542 121.300 0.076 0.000 2.975 26 W HA 0.543 5.198 4.660 -0.008 0.000 0.342 26 W C -0.442 176.133 176.519 0.093 0.000 1.168 26 W CA -1.046 56.335 57.345 0.060 0.000 1.141 26 W CB 2.473 31.963 29.460 0.050 0.000 1.445 26 W HN 0.468 nan 8.180 nan 0.000 0.560 27 R N 1.446 122.112 120.500 0.276 0.000 2.575 27 R HA 0.669 5.004 4.340 -0.007 0.000 0.293 27 R C -1.162 175.222 176.300 0.140 0.000 0.983 27 R CA -0.447 55.751 56.100 0.164 0.000 0.887 27 R CB 1.802 32.089 30.300 -0.021 0.000 1.184 27 R HN 0.462 nan 8.270 nan 0.000 0.445 28 L N 1.073 122.421 121.223 0.208 0.000 2.301 28 L HA 0.533 4.869 4.340 -0.007 0.000 0.264 28 L C -0.094 176.902 176.870 0.211 0.000 1.016 28 L CA -1.055 53.869 54.840 0.140 0.000 0.821 28 L CB 2.323 44.460 42.059 0.130 0.000 1.346 28 L HN 0.573 nan 8.230 nan 0.000 0.429 29 S N -0.509 115.288 115.700 0.162 0.000 2.576 29 S HA 0.082 4.548 4.470 -0.007 0.000 0.276 29 S C 0.974 175.647 174.600 0.122 0.000 1.339 29 S CA -0.492 57.817 58.200 0.182 0.000 1.039 29 S CB 1.449 64.701 63.200 0.086 0.000 0.902 29 S HN 0.682 nan 8.310 nan 0.000 0.516 30 T N 2.170 116.765 114.554 0.068 0.000 2.821 30 T HA 0.143 4.488 4.350 -0.007 0.000 0.267 30 T C 1.081 175.809 174.700 0.047 0.000 1.046 30 T CA 0.899 63.034 62.100 0.058 0.000 1.139 30 T CB -0.782 68.091 68.868 0.008 0.000 0.871 30 T HN 1.125 nan 8.240 nan 0.000 0.454 31 G N 1.650 110.461 108.800 0.018 0.000 3.276 31 G HA2 -0.151 3.804 3.960 -0.007 0.000 0.540 31 G HA3 -0.151 3.804 3.960 -0.007 0.000 0.540 31 G C -0.188 174.717 174.900 0.007 0.000 0.717 31 G CA -0.383 44.733 45.100 0.026 0.000 1.000 31 G HN 0.468 nan 8.290 nan 0.000 0.509 32 V N 4.845 124.734 119.914 -0.042 0.000 2.775 32 V HA 0.478 4.593 4.120 -0.007 0.000 0.299 32 V C 1.450 177.521 176.094 -0.040 0.000 1.062 32 V CA 1.000 63.189 62.300 -0.185 0.000 1.063 32 V CB 0.458 32.074 31.823 -0.346 0.000 0.994 32 V HN 1.299 nan 8.190 nan 0.000 0.483 33 F N 0.045 120.024 119.950 0.048 0.000 3.006 33 F HA -0.214 4.309 4.527 -0.007 0.000 0.289 33 F C 1.073 176.907 175.800 0.057 0.000 0.772 33 F CA 1.212 59.241 58.000 0.048 0.000 1.162 33 F CB -1.855 37.169 39.000 0.040 0.000 1.382 33 F HN 0.716 nan 8.300 nan 0.000 0.406 34 Q N 1.065 120.977 119.800 0.186 0.000 2.386 34 Q HA 0.312 4.647 4.340 -0.007 0.000 0.282 34 Q C 0.827 176.915 176.000 0.147 0.000 1.050 34 Q CA 0.945 56.838 55.803 0.150 0.000 0.918 34 Q CB 0.865 29.680 28.738 0.129 0.000 1.266 34 Q HN 0.421 nan 8.270 nan 0.000 0.423 35 T N -0.993 113.633 114.554 0.119 0.000 2.940 35 T HA 0.216 4.561 4.350 -0.007 0.000 0.288 35 T C 0.968 175.758 174.700 0.149 0.000 1.045 35 T CA -0.366 61.812 62.100 0.130 0.000 1.018 35 T CB 1.254 70.187 68.868 0.109 0.000 1.151 35 T HN 0.755 nan 8.240 nan 0.000 0.529 36 E N 0.809 121.138 120.200 0.216 0.000 2.153 36 E HA -0.193 4.152 4.350 -0.007 0.000 0.194 36 E C 0.738 177.576 176.600 0.397 0.000 0.988 36 E CA 1.433 58.048 56.400 0.359 0.000 0.811 36 E CB -0.488 29.462 29.700 0.417 0.000 0.746 36 E HN 0.687 nan 8.360 nan 0.000 0.466 37 D N 1.224 121.792 120.400 0.280 0.000 2.183 37 D HA -0.096 4.540 4.640 -0.007 0.000 0.203 37 D C 1.869 178.228 176.300 0.099 0.000 0.969 37 D CA 0.858 55.008 54.000 0.249 0.000 0.842 37 D CB -0.153 40.748 40.800 0.167 0.000 0.957 37 D HN 0.389 nan 8.370 nan 0.000 0.484 38 E N 0.068 120.269 120.200 0.001 0.000 2.077 38 E HA -0.159 4.186 4.350 -0.007 0.000 0.193 38 E C 2.028 178.392 176.600 -0.394 0.000 0.989 38 E CA 0.400 56.669 56.400 -0.218 0.000 0.800 38 E CB 0.018 29.633 29.700 -0.142 0.000 0.746 38 E HN 0.029 nan 8.360 nan 0.000 0.452 39 L N 0.244 121.362 121.223 -0.175 0.000 2.017 39 L HA -0.138 4.198 4.340 -0.007 0.000 0.208 39 L C 2.053 178.754 176.870 -0.282 0.000 1.073 39 L CA 1.721 56.401 54.840 -0.267 0.000 0.745 39 L CB -0.808 41.045 42.059 -0.344 0.000 0.894 39 L HN 0.217 nan 8.230 nan 0.000 0.432 40 F N -0.519 119.310 119.950 -0.202 0.000 2.126 40 F HA -0.257 4.266 4.527 -0.007 0.000 0.299 40 F C 2.807 178.487 175.800 -0.200 0.000 1.096 40 F CA 1.892 59.783 58.000 -0.181 0.000 1.255 40 F CB -0.629 38.010 39.000 -0.601 0.000 0.997 40 F HN 0.223 nan 8.300 nan 0.000 0.479 41 S N -0.771 114.853 115.700 -0.126 0.000 2.370 41 S HA -0.267 4.198 4.470 -0.007 0.000 0.226 41 S C 1.926 176.408 174.600 -0.197 0.000 1.033 41 S CA 1.886 59.974 58.200 -0.185 0.000 1.011 41 S CB -0.733 62.381 63.200 -0.143 0.000 0.852 41 S HN 0.702 nan 8.310 nan 0.000 0.457 42 H N 0.101 119.053 119.070 -0.196 0.000 2.389 42 H HA 0.109 4.661 4.556 -0.007 0.000 0.299 42 H C 1.989 177.118 175.328 -0.332 0.000 1.081 42 H CA 1.414 57.327 56.048 -0.224 0.000 1.345 42 H CB -0.026 29.609 29.762 -0.212 0.000 1.393 42 H HN 0.306 nan 8.280 nan 0.000 0.520 43 L N -0.434 120.588 121.223 -0.335 0.000 2.313 43 L HA -0.104 4.231 4.340 -0.007 0.000 0.214 43 L C 2.333 178.905 176.870 -0.496 0.000 1.119 43 L CA 0.544 55.089 54.840 -0.492 0.000 0.809 43 L CB -0.238 41.497 42.059 -0.540 0.000 0.933 43 L HN 0.357 nan 8.230 nan 0.000 0.449 44 H N 1.405 120.106 119.070 -0.614 0.000 2.289 44 H HA -0.127 4.424 4.556 -0.008 0.000 0.296 44 H C -0.658 174.449 175.328 -0.369 0.000 1.091 44 H CA 2.193 57.877 56.048 -0.606 0.000 1.274 44 H CB -0.667 28.693 29.762 -0.669 0.000 1.364 44 H HN 0.116 nan 8.280 nan 0.000 0.490 45 P HA -0.041 nan 4.420 nan 0.000 0.236 45 P C 1.114 178.273 177.300 -0.236 0.000 1.177 45 P CA 0.883 63.875 63.100 -0.179 0.000 0.773 45 P CB 0.267 31.925 31.700 -0.069 0.000 0.878 46 L N -1.329 119.664 121.223 -0.383 0.000 2.130 46 L HA -0.014 4.321 4.340 -0.007 0.000 0.200 46 L C 2.220 178.687 176.870 -0.672 0.000 1.075 46 L CA 0.787 55.290 54.840 -0.562 0.000 0.768 46 L CB -0.925 40.558 42.059 -0.960 0.000 0.933 46 L HN -0.107 nan 8.230 nan 0.000 0.451 47 L N -0.280 120.491 121.223 -0.754 0.000 2.240 47 L HA 0.127 4.463 4.340 -0.007 0.000 0.211 47 L C 1.722 178.423 176.870 -0.281 0.000 1.106 47 L CA 1.311 55.816 54.840 -0.558 0.000 0.793 47 L CB -1.294 40.481 42.059 -0.473 0.000 0.927 47 L HN 0.373 nan 8.230 nan 0.000 0.446 48 G N -0.102 108.492 108.800 -0.342 0.000 2.651 48 G HA2 -0.449 3.506 3.960 -0.007 0.000 0.315 48 G HA3 -0.449 3.506 3.960 -0.007 0.000 0.315 48 G C 0.949 175.719 174.900 -0.217 0.000 1.258 48 G CA 0.624 45.551 45.100 -0.289 0.000 1.002 48 G HN 0.259 nan 8.290 nan 0.000 0.551 49 D N 1.079 121.410 120.400 -0.116 0.000 2.263 49 D HA 0.136 4.771 4.640 -0.007 0.000 0.208 49 D C 2.707 178.988 176.300 -0.031 0.000 0.971 49 D CA 1.656 55.619 54.000 -0.061 0.000 0.867 49 D CB -0.650 40.131 40.800 -0.032 0.000 0.929 49 D HN 0.722 nan 8.370 nan 0.000 0.492 50 A N 0.555 123.358 122.820 -0.027 0.000 2.019 50 A HA -0.174 4.141 4.320 -0.007 0.000 0.219 50 A C 2.134 179.736 177.584 0.030 0.000 1.164 50 A CA 1.341 53.383 52.037 0.008 0.000 0.644 50 A CB -0.493 18.531 19.000 0.040 0.000 0.805 50 A HN 0.209 nan 8.150 nan 0.000 0.449 51 M N 0.038 119.646 119.600 0.014 0.000 2.108 51 M HA -0.206 4.270 4.480 -0.007 0.000 0.257 51 M C 1.852 178.295 176.300 0.237 0.000 1.071 51 M CA 1.731 57.107 55.300 0.126 0.000 1.093 51 M CB -0.245 32.382 32.600 0.045 0.000 1.345 51 M HN 0.314 nan 8.290 nan 0.000 0.403 52 R N 0.106 120.684 120.500 0.130 0.000 2.285 52 R HA -0.063 4.272 4.340 -0.007 0.000 0.213 52 R C 1.484 177.859 176.300 0.124 0.000 1.068 52 R CA 1.197 57.373 56.100 0.127 0.000 1.004 52 R CB -0.566 29.774 30.300 0.067 0.000 0.873 52 R HN 0.641 nan 8.270 nan 0.000 0.467 53 E N 0.352 120.606 120.200 0.091 0.000 2.474 53 E HA 0.126 4.472 4.350 -0.007 0.000 0.194 53 E C 0.160 176.758 176.600 -0.002 0.000 1.041 53 E CA -0.211 56.207 56.400 0.029 0.000 0.874 53 E CB 0.285 29.979 29.700 -0.010 0.000 0.914 53 E HN 0.194 nan 8.360 nan 0.000 0.498 54 I N 2.275 122.874 120.570 0.049 0.000 2.668 54 I HA -0.088 4.078 4.170 -0.007 0.000 0.285 54 I C 1.222 177.298 176.117 -0.069 0.000 1.168 54 I CA 0.328 61.585 61.300 -0.072 0.000 1.424 54 I CB 0.592 38.471 38.000 -0.201 0.000 1.377 54 I HN -0.123 nan 8.210 nan 0.000 0.560 55 K N 4.526 124.819 120.400 -0.179 0.000 2.367 55 K HA 0.347 4.662 4.320 -0.007 0.000 0.195 55 K C 0.435 177.035 176.600 0.001 0.000 1.060 55 K CA 0.050 56.268 56.287 -0.115 0.000 1.022 55 K CB 1.110 33.466 32.500 -0.240 0.000 0.894 55 K HN 0.782 nan 8.250 nan 0.000 0.540 56 G N 0.649 109.459 108.800 0.017 0.000 2.703 56 G HA2 0.606 4.562 3.960 -0.007 0.000 0.294 56 G HA3 0.606 4.562 3.960 -0.007 0.000 0.294 56 G C -1.510 173.522 174.900 0.220 0.000 1.451 56 G CA -0.647 44.587 45.100 0.223 0.000 0.869 56 G HN -0.019 nan 8.290 nan 0.000 0.516 57 I N 1.041 121.807 120.570 0.327 0.000 2.447 57 I HA 0.589 4.755 4.170 -0.007 0.000 0.287 57 I C 0.432 176.680 176.117 0.218 0.000 1.023 57 I CA -0.735 60.695 61.300 0.217 0.000 1.083 57 I CB 2.425 40.442 38.000 0.030 0.000 1.245 57 I HN 0.645 nan 8.210 nan 0.000 0.434 58 G N 5.204 114.132 108.800 0.214 0.000 2.452 58 G HA2 0.730 4.686 3.960 -0.007 0.000 0.324 58 G HA3 0.730 4.686 3.960 -0.007 0.000 0.324 58 G C -1.298 173.513 174.900 -0.148 0.000 1.214 58 G CA -0.483 44.581 45.100 -0.060 0.000 0.947 58 G HN 0.323 nan 8.290 nan 0.000 0.478 59 V N 0.651 120.373 119.914 -0.320 0.000 2.668 59 V HA 0.720 4.835 4.120 -0.007 0.000 0.304 59 V C 0.050 176.026 176.094 -0.196 0.000 1.071 59 V CA -0.940 61.157 62.300 -0.339 0.000 0.894 59 V CB 1.571 32.958 31.823 -0.727 0.000 1.008 59 V HN 1.177 nan 8.190 nan 0.000 0.425 60 A N 2.928 125.675 122.820 -0.121 0.000 2.276 60 A HA 0.868 5.183 4.320 -0.007 0.000 0.316 60 A C -0.093 177.490 177.584 -0.002 0.000 1.229 60 A CA -0.387 51.609 52.037 -0.068 0.000 0.851 60 A CB 1.357 20.294 19.000 -0.105 0.000 1.165 60 A HN 0.921 nan 8.150 nan 0.000 0.513 61 S N 1.399 117.148 115.700 0.082 0.000 2.557 61 S HA 0.484 4.949 4.470 -0.007 0.000 0.291 61 S C -0.007 174.604 174.600 0.017 0.000 1.116 61 S CA 0.013 58.266 58.200 0.089 0.000 0.992 61 S CB 1.463 64.814 63.200 0.251 0.000 1.028 61 S HN 1.703 nan 8.310 nan 0.000 0.484 62 V N 2.401 122.309 119.914 -0.011 0.000 3.121 62 V HA 0.548 4.664 4.120 -0.007 0.000 0.344 62 V C -0.577 175.498 176.094 -0.031 0.000 1.390 62 V CA -0.243 62.037 62.300 -0.034 0.000 1.177 62 V CB 0.457 32.254 31.823 -0.043 0.000 1.163 62 V HN 0.516 nan 8.190 nan 0.000 0.484 63 V N 1.440 121.344 119.914 -0.016 0.000 2.380 63 V HA 0.379 4.495 4.120 -0.007 0.000 0.268 63 V C -1.569 174.512 176.094 -0.022 0.000 1.008 63 V CA -1.024 61.263 62.300 -0.022 0.000 0.823 63 V CB 1.278 33.091 31.823 -0.016 0.000 1.053 63 V HN 0.206 nan 8.190 nan 0.000 0.446 64 P HA -0.178 nan 4.420 nan 0.000 0.216 64 P C 1.924 179.192 177.300 -0.053 0.000 1.150 64 P CA 1.966 65.021 63.100 -0.075 0.000 0.843 64 P CB 0.083 31.731 31.700 -0.086 0.000 0.787 65 T N -3.433 111.099 114.554 -0.036 0.000 2.881 65 T HA -0.175 4.170 4.350 -0.007 0.000 0.270 65 T C 1.760 176.469 174.700 0.015 0.000 1.068 65 T CA 1.004 63.093 62.100 -0.018 0.000 1.131 65 T CB -0.788 68.057 68.868 -0.038 0.000 0.871 65 T HN 0.074 nan 8.240 nan 0.000 0.479 66 Q N 0.881 120.698 119.800 0.029 0.000 2.378 66 Q HA 0.079 4.415 4.340 -0.007 0.000 0.205 66 Q C 1.854 177.942 176.000 0.147 0.000 0.954 66 Q CA 0.486 56.338 55.803 0.083 0.000 0.901 66 Q CB -0.334 28.453 28.738 0.082 0.000 0.981 66 Q HN 0.585 nan 8.270 nan 0.000 0.483 67 N N 0.108 118.874 118.700 0.109 0.000 2.166 67 N HA -0.097 4.638 4.740 -0.007 0.000 0.186 67 N C 1.616 177.257 175.510 0.219 0.000 1.019 67 N CA 1.478 54.629 53.050 0.168 0.000 0.856 67 N CB -0.430 37.908 38.487 -0.249 0.000 0.993 67 N HN 0.188 nan 8.380 nan 0.000 0.426 68 T N 0.692 115.319 114.554 0.121 0.000 2.788 68 T HA -0.041 4.304 4.350 -0.007 0.000 0.268 68 T C 2.145 176.968 174.700 0.206 0.000 1.044 68 T CA 0.784 62.970 62.100 0.143 0.000 1.139 68 T CB -0.291 68.632 68.868 0.093 0.000 0.867 68 T HN -0.004 nan 8.240 nan 0.000 0.454 69 V N 1.777 121.815 119.914 0.208 0.000 2.358 69 V HA -0.120 3.996 4.120 -0.007 0.000 0.246 69 V C 2.489 178.771 176.094 0.313 0.000 1.047 69 V CA 1.131 63.570 62.300 0.231 0.000 1.035 69 V CB -0.586 31.351 31.823 0.191 0.000 0.658 69 V HN 0.418 nan 8.190 nan 0.000 0.452 70 I N 0.206 120.980 120.570 0.339 0.000 2.252 70 I HA -0.191 3.975 4.170 -0.007 0.000 0.245 70 I C 2.549 178.930 176.117 0.439 0.000 1.102 70 I CA 1.679 63.213 61.300 0.389 0.000 1.385 70 I CB -1.146 37.057 38.000 0.338 0.000 1.064 70 I HN 0.404 nan 8.210 nan 0.000 0.414 71 E N 1.345 121.816 120.200 0.451 0.000 2.051 71 E HA -0.201 4.144 4.350 -0.007 0.000 0.192 71 E C 2.385 179.164 176.600 0.300 0.000 0.991 71 E CA 1.460 58.099 56.400 0.398 0.000 0.799 71 E CB -0.029 29.901 29.700 0.383 0.000 0.748 71 E HN 0.312 nan 8.360 nan 0.000 0.449 72 R N -0.878 119.790 120.500 0.279 0.000 2.092 72 R HA -0.090 4.246 4.340 -0.007 0.000 0.231 72 R C 2.315 178.774 176.300 0.266 0.000 1.119 72 R CA 1.232 57.463 56.100 0.218 0.000 0.970 72 R CB -0.488 29.923 30.300 0.186 0.000 0.864 72 R HN 0.249 nan 8.270 nan 0.000 0.440 73 F N 1.160 121.255 119.950 0.242 0.000 2.095 73 F HA -0.235 4.288 4.527 -0.007 0.000 0.298 73 F C 2.526 178.569 175.800 0.404 0.000 1.104 73 F CA 1.832 60.046 58.000 0.356 0.000 1.232 73 F CB -0.564 38.634 39.000 0.330 0.000 0.987 73 F HN -0.101 nan 8.300 nan 0.000 0.475 74 S N -0.350 115.522 115.700 0.287 0.000 2.356 74 S HA -0.204 4.261 4.470 -0.007 0.000 0.223 74 S C 2.056 176.727 174.600 0.118 0.000 1.032 74 S CA 1.453 59.768 58.200 0.191 0.000 1.005 74 S CB -0.402 62.923 63.200 0.209 0.000 0.867 74 S HN 0.548 nan 8.310 nan 0.000 0.449 75 Q N 0.770 120.623 119.800 0.088 0.000 2.046 75 Q HA -0.072 4.264 4.340 -0.007 0.000 0.200 75 Q C 2.281 178.188 176.000 -0.155 0.000 0.975 75 Q CA 1.247 57.063 55.803 0.021 0.000 0.836 75 Q CB -0.426 28.352 28.738 0.066 0.000 0.896 75 Q HN 0.603 nan 8.270 nan 0.000 0.428 76 K N -0.203 120.069 120.400 -0.214 0.000 2.025 76 K HA -0.145 4.170 4.320 -0.007 0.000 0.207 76 K C 1.565 177.659 176.600 -0.844 0.000 1.049 76 K CA 1.218 57.219 56.287 -0.478 0.000 0.933 76 K CB 0.018 32.197 32.500 -0.536 0.000 0.714 76 K HN 0.108 nan 8.250 nan 0.000 0.438 77 Y N -1.597 118.320 120.300 -0.638 0.000 2.497 77 Y HA 0.118 4.663 4.550 -0.007 0.000 0.265 77 Y C 0.872 175.994 175.900 -1.296 0.000 1.111 77 Y CA 0.336 57.843 58.100 -0.988 0.000 1.288 77 Y CB 0.580 38.367 38.460 -1.121 0.000 1.082 77 Y HN 0.007 nan 8.280 nan 0.000 0.536 78 F N -2.699 116.970 119.950 -0.468 0.000 2.817 78 F HA 0.238 4.760 4.527 -0.008 0.000 0.333 78 F C 0.217 175.890 175.800 -0.212 0.000 1.085 78 F CA -0.327 57.504 58.000 -0.283 0.000 1.170 78 F CB 0.113 39.035 39.000 -0.129 0.000 1.066 78 F HN -0.004 nan 8.300 nan 0.000 0.564 79 H N 0.862 119.979 119.070 0.078 0.000 2.820 79 H HA -0.160 4.392 4.556 -0.007 0.000 0.295 79 H C 0.039 175.422 175.328 0.091 0.000 1.187 79 H CA 1.151 57.228 56.048 0.048 0.000 1.144 79 H CB -2.270 27.499 29.762 0.013 0.000 1.354 79 H HN 0.465 nan 8.280 nan 0.000 0.395 80 I N -2.380 118.292 120.570 0.169 0.000 2.934 80 I HA 0.631 4.796 4.170 -0.007 0.000 0.306 80 I C 0.335 176.535 176.117 0.138 0.000 1.110 80 I CA -1.030 60.362 61.300 0.154 0.000 1.019 80 I CB 2.615 40.709 38.000 0.156 0.000 1.227 80 I HN 0.057 nan 8.210 nan 0.000 0.434 81 S N 2.724 118.505 115.700 0.134 0.000 2.541 81 S HA 0.693 5.158 4.470 -0.007 0.000 0.283 81 S C -2.587 172.074 174.600 0.100 0.000 1.196 81 S CA -1.182 57.105 58.200 0.146 0.000 1.062 81 S CB 0.846 64.145 63.200 0.165 0.000 1.009 81 S HN 0.565 nan 8.310 nan 0.000 0.502 82 P HA 0.372 nan 4.420 nan 0.000 0.274 82 P C -0.786 176.373 177.300 -0.236 0.000 1.237 82 P CA -0.542 62.451 63.100 -0.179 0.000 0.793 82 P CB 0.298 31.689 31.700 -0.515 0.000 0.977 83 I N 1.046 121.450 120.570 -0.276 0.000 2.331 83 I HA 0.267 4.432 4.170 -0.007 0.000 0.292 83 I C -0.316 175.631 176.117 -0.284 0.000 0.998 83 I CA -0.374 60.819 61.300 -0.179 0.000 1.267 83 I CB 0.586 38.464 38.000 -0.204 0.000 1.386 83 I HN 0.246 nan 8.210 nan 0.000 0.476 84 W N 5.688 127.000 121.300 0.019 0.000 2.349 84 W HA 0.480 5.135 4.660 -0.008 0.000 0.309 84 W C -0.361 176.041 176.519 -0.196 0.000 1.083 84 W CA -0.728 56.580 57.345 -0.062 0.000 1.224 84 W CB 1.104 30.534 29.460 -0.050 0.000 1.256 84 W HN 0.091 nan 8.180 nan 0.000 0.461 85 V N 5.045 124.825 119.914 -0.224 0.000 2.585 85 V HA 0.149 4.265 4.120 -0.007 0.000 0.296 85 V C 0.268 176.006 176.094 -0.593 0.000 1.035 85 V CA -0.149 61.629 62.300 -0.869 0.000 1.084 85 V CB 0.092 31.518 31.823 -0.663 0.000 0.953 85 V HN 0.516 nan 8.190 nan 0.000 0.483 86 K N 2.598 122.539 120.400 -0.766 0.000 2.556 86 K HA 0.688 5.003 4.320 -0.007 0.000 0.274 86 K C -0.777 175.570 176.600 -0.421 0.000 0.966 86 K CA -0.811 55.234 56.287 -0.403 0.000 0.865 86 K CB 2.281 34.682 32.500 -0.166 0.000 1.444 86 K HN 0.685 nan 8.250 nan 0.000 0.433 87 A N 2.430 124.910 122.820 -0.568 0.000 2.492 87 A HA 0.252 4.567 4.320 -0.007 0.000 0.254 87 A C -0.338 177.038 177.584 -0.346 0.000 1.091 87 A CA 0.419 51.906 52.037 -0.917 0.000 0.768 87 A CB -0.271 17.861 19.000 -1.446 0.000 1.028 87 A HN 0.719 nan 8.150 nan 0.000 0.498 88 K N 2.364 122.791 120.400 0.045 0.000 2.533 88 K HA 0.419 4.735 4.320 -0.007 0.000 0.272 88 K C -0.985 175.871 176.600 0.427 0.000 0.985 88 K CA -1.112 55.304 56.287 0.215 0.000 0.876 88 K CB 0.888 33.509 32.500 0.202 0.000 1.452 88 K HN 0.437 nan 8.250 nan 0.000 0.439 89 N N -0.168 118.700 118.700 0.281 0.000 2.416 89 N HA 0.355 5.091 4.740 -0.007 0.000 0.246 89 N C 0.286 175.889 175.510 0.154 0.000 1.260 89 N CA 1.452 54.635 53.050 0.222 0.000 0.897 89 N CB 1.206 39.775 38.487 0.137 0.000 1.110 89 N HN 0.920 nan 8.380 nan 0.000 0.439 90 G N -0.459 108.398 108.800 0.096 0.000 2.451 90 G HA2 -0.195 3.760 3.960 -0.007 0.000 0.083 90 G HA3 -0.195 3.760 3.960 -0.007 0.000 0.083 90 G C 0.957 175.862 174.900 0.008 0.000 1.107 90 G CA -0.060 45.068 45.100 0.046 0.000 1.117 90 G HN 0.663 nan 8.290 nan 0.000 0.454 91 C N 0.388 119.688 119.300 0.001 0.000 2.419 91 C HA 0.497 4.953 4.460 -0.007 0.000 0.283 91 C C 1.077 176.014 174.990 -0.088 0.000 1.373 91 C CA 0.514 59.512 59.018 -0.033 0.000 1.781 91 C CB -1.424 26.301 27.740 -0.024 0.000 1.886 91 C HN 0.636 nan 8.230 nan 0.000 0.520 92 V N 1.403 121.226 119.914 -0.152 0.000 2.604 92 V HA 0.467 4.582 4.120 -0.007 0.000 0.305 92 V C -0.429 175.362 176.094 -0.506 0.000 1.043 92 V CA -0.402 61.643 62.300 -0.425 0.000 0.888 92 V CB 1.872 33.202 31.823 -0.822 0.000 0.995 92 V HN 0.235 nan 8.190 nan 0.000 0.429 93 K N 3.469 123.620 120.400 -0.416 0.000 2.211 93 K HA 0.343 4.658 4.320 -0.007 0.000 0.275 93 K C -1.292 175.116 176.600 -0.320 0.000 1.024 93 K CA -0.239 55.893 56.287 -0.258 0.000 0.887 93 K CB 0.544 32.987 32.500 -0.095 0.000 1.084 93 K HN 0.567 nan 8.250 nan 0.000 0.463 94 W N 4.573 125.939 121.300 0.111 0.000 2.228 94 W HA 0.241 4.896 4.660 -0.008 0.000 0.364 94 W C 0.301 176.903 176.519 0.139 0.000 0.917 94 W CA -0.755 56.691 57.345 0.167 0.000 1.513 94 W CB 0.262 29.793 29.460 0.118 0.000 1.494 94 W HN 0.555 nan 8.180 nan 0.000 0.346 95 N N 3.281 122.121 118.700 0.234 0.000 3.259 95 N HA 0.115 4.851 4.740 -0.007 0.000 0.308 95 N C -0.728 174.840 175.510 0.096 0.000 1.334 95 N CA -0.073 53.048 53.050 0.118 0.000 1.202 95 N CB -0.169 38.338 38.487 0.033 0.000 1.485 95 N HN 0.165 nan 8.380 nan 0.000 0.549 96 V N -2.385 117.629 119.914 0.165 0.000 3.158 96 V HA 0.507 4.623 4.120 -0.007 0.000 0.311 96 V C 1.160 177.315 176.094 0.103 0.000 1.181 96 V CA -0.917 61.454 62.300 0.118 0.000 1.054 96 V CB 1.662 33.590 31.823 0.176 0.000 1.085 96 V HN -0.053 nan 8.190 nan 0.000 0.446 97 K N 0.214 120.656 120.400 0.071 0.000 2.057 97 K HA 0.031 4.347 4.320 -0.007 0.000 0.206 97 K C 0.464 177.093 176.600 0.049 0.000 1.050 97 K CA 1.748 58.066 56.287 0.052 0.000 0.935 97 K CB -0.054 32.466 32.500 0.034 0.000 0.715 97 K HN 0.682 nan 8.250 nan 0.000 0.439 98 N N -0.074 118.655 118.700 0.049 0.000 2.727 98 N HA 0.166 4.901 4.740 -0.007 0.000 0.252 98 N C -2.517 173.003 175.510 0.016 0.000 1.283 98 N CA -1.837 51.228 53.050 0.025 0.000 0.782 98 N CB 1.369 39.860 38.487 0.006 0.000 1.199 98 N HN -0.215 nan 8.380 nan 0.000 0.520 99 P HA -0.107 nan 4.420 nan 0.000 0.219 99 P C 1.286 178.485 177.300 -0.168 0.000 1.146 99 P CA 1.036 64.111 63.100 -0.041 0.000 0.808 99 P CB 0.260 31.952 31.700 -0.013 0.000 0.779 100 S N -0.670 114.958 115.700 -0.120 0.000 2.474 100 S HA -0.131 4.334 4.470 -0.007 0.000 0.235 100 S C 1.677 176.198 174.600 -0.130 0.000 0.997 100 S CA 0.962 59.079 58.200 -0.140 0.000 0.949 100 S CB -0.905 62.239 63.200 -0.093 0.000 0.766 100 S HN 0.254 nan 8.310 nan 0.000 0.517 101 E N 0.634 120.777 120.200 -0.095 0.000 2.447 101 E HA 0.174 4.520 4.350 -0.007 0.000 0.195 101 E C -0.381 176.168 176.600 -0.085 0.000 1.028 101 E CA -0.163 56.191 56.400 -0.076 0.000 0.876 101 E CB 0.419 30.095 29.700 -0.040 0.000 0.885 101 E HN 0.336 nan 8.360 nan 0.000 0.500 102 V N 1.956 121.799 119.914 -0.119 0.000 2.585 102 V HA 0.058 4.174 4.120 -0.007 0.000 0.296 102 V C 1.024 177.013 176.094 -0.176 0.000 1.035 102 V CA 0.013 62.234 62.300 -0.132 0.000 1.084 102 V CB 0.746 32.444 31.823 -0.209 0.000 0.953 102 V HN 0.170 nan 8.190 nan 0.000 0.483 103 G N 3.434 112.160 108.800 -0.124 0.000 2.353 103 G HA2 0.301 4.257 3.960 -0.007 0.000 0.239 103 G HA3 0.301 4.257 3.960 -0.007 0.000 0.239 103 G C 1.060 175.859 174.900 -0.168 0.000 1.295 103 G CA 0.135 45.163 45.100 -0.121 0.000 0.884 103 G HN 1.149 nan 8.290 nan 0.000 0.537 104 A N 2.100 124.823 122.820 -0.161 0.000 2.019 104 A HA -0.108 4.207 4.320 -0.007 0.000 0.219 104 A C 2.119 179.606 177.584 -0.161 0.000 1.164 104 A CA 2.074 53.994 52.037 -0.194 0.000 0.644 104 A CB -0.263 18.647 19.000 -0.150 0.000 0.805 104 A HN 0.732 nan 8.150 nan 0.000 0.449 105 D N 0.068 120.401 120.400 -0.111 0.000 2.117 105 D HA -0.203 4.433 4.640 -0.007 0.000 0.198 105 D C 1.872 178.128 176.300 -0.073 0.000 0.982 105 D CA 1.393 55.343 54.000 -0.082 0.000 0.828 105 D CB -0.664 40.100 40.800 -0.060 0.000 0.967 105 D HN 0.528 nan 8.370 nan 0.000 0.464 106 R N 0.540 120.988 120.500 -0.086 0.000 2.081 106 R HA -0.019 4.317 4.340 -0.007 0.000 0.235 106 R C 2.623 178.867 176.300 -0.094 0.000 1.131 106 R CA 1.017 57.069 56.100 -0.079 0.000 0.960 106 R CB -0.551 29.696 30.300 -0.089 0.000 0.856 106 R HN 0.109 nan 8.270 nan 0.000 0.436 107 V N 1.392 121.203 119.914 -0.171 0.000 2.255 107 V HA -0.289 3.826 4.120 -0.007 0.000 0.247 107 V C 2.535 178.655 176.094 0.043 0.000 1.051 107 V CA 2.089 64.309 62.300 -0.133 0.000 1.018 107 V CB -0.845 30.724 31.823 -0.424 0.000 0.641 107 V HN 0.436 nan 8.190 nan 0.000 0.445 108 A N 0.360 123.154 122.820 -0.043 0.000 1.908 108 A HA -0.270 4.046 4.320 -0.007 0.000 0.218 108 A C 2.060 179.696 177.584 0.088 0.000 1.181 108 A CA 2.236 54.284 52.037 0.018 0.000 0.627 108 A CB -0.764 18.215 19.000 -0.035 0.000 0.818 108 A HN 0.606 nan 8.150 nan 0.000 0.445 109 N N 0.080 118.816 118.700 0.060 0.000 2.104 109 N HA -0.126 4.610 4.740 -0.007 0.000 0.190 109 N C 1.689 177.297 175.510 0.163 0.000 1.024 109 N CA 1.649 54.757 53.050 0.096 0.000 0.853 109 N CB -0.654 37.863 38.487 0.050 0.000 1.008 109 N HN 0.274 nan 8.380 nan 0.000 0.424 110 V N 0.649 120.650 119.914 0.145 0.000 2.358 110 V HA -0.136 3.979 4.120 -0.007 0.000 0.246 110 V C 2.421 178.633 176.094 0.195 0.000 1.047 110 V CA 1.006 63.400 62.300 0.158 0.000 1.035 110 V CB -0.441 31.433 31.823 0.084 0.000 0.658 110 V HN 0.055 nan 8.190 nan 0.000 0.452 111 V N 0.407 120.452 119.914 0.217 0.000 2.287 111 V HA -0.283 3.832 4.120 -0.007 0.000 0.248 111 V C 2.731 178.926 176.094 0.167 0.000 1.053 111 V CA 2.146 64.569 62.300 0.204 0.000 1.027 111 V CB -1.152 30.846 31.823 0.291 0.000 0.646 111 V HN 0.564 nan 8.190 nan 0.000 0.447 112 A N -0.668 122.285 122.820 0.221 0.000 1.908 112 A HA -0.257 4.059 4.320 -0.007 0.000 0.218 112 A C 2.119 179.807 177.584 0.173 0.000 1.181 112 A CA 2.132 54.308 52.037 0.232 0.000 0.627 112 A CB -0.731 18.423 19.000 0.257 0.000 0.818 112 A HN 0.531 nan 8.150 nan 0.000 0.445 113 F N 0.587 120.620 119.950 0.140 0.000 2.075 113 F HA -0.153 4.369 4.527 -0.007 0.000 0.297 113 F C 2.265 178.127 175.800 0.102 0.000 1.113 113 F CA 2.093 60.216 58.000 0.205 0.000 1.218 113 F CB -0.261 38.831 39.000 0.153 0.000 0.984 113 F HN 0.025 nan 8.300 nan 0.000 0.472 114 V N 0.546 120.557 119.914 0.161 0.000 2.515 114 V HA -0.246 3.870 4.120 -0.007 0.000 0.250 114 V C 2.405 178.422 176.094 -0.129 0.000 1.058 114 V CA 1.680 63.993 62.300 0.021 0.000 1.064 114 V CB -0.616 31.239 31.823 0.053 0.000 0.675 114 V HN 0.230 nan 8.190 nan 0.000 0.461 115 K N -0.154 120.137 120.400 -0.182 0.000 2.167 115 K HA -0.033 4.282 4.320 -0.007 0.000 0.203 115 K C 1.874 178.261 176.600 -0.355 0.000 1.052 115 K CA 1.070 57.161 56.287 -0.327 0.000 0.956 115 K CB 0.056 32.159 32.500 -0.661 0.000 0.735 115 K HN 0.577 nan 8.250 nan 0.000 0.451 116 E N -1.633 118.325 120.200 -0.403 0.000 2.399 116 E HA 0.040 4.385 4.350 -0.007 0.000 0.205 116 E C 1.025 177.194 176.600 -0.719 0.000 0.906 116 E CA 0.322 56.380 56.400 -0.569 0.000 0.998 116 E CB 0.370 29.625 29.700 -0.742 0.000 1.002 116 E HN 0.198 nan 8.360 nan 0.000 0.501 117 Y N -0.051 119.995 120.300 -0.423 0.000 2.701 117 Y HA 0.379 4.925 4.550 -0.007 0.000 0.275 117 Y C 1.107 176.670 175.900 -0.562 0.000 1.133 117 Y CA 0.546 58.307 58.100 -0.564 0.000 1.241 117 Y CB 1.393 39.316 38.460 -0.895 0.000 1.389 117 Y HN 0.048 nan 8.280 nan 0.000 0.486 118 G N -0.459 108.027 108.800 -0.524 0.000 2.343 118 G HA2 0.095 4.050 3.960 -0.007 0.000 0.289 118 G HA3 0.095 4.050 3.960 -0.007 0.000 0.289 118 G C -0.426 174.463 174.900 -0.019 0.000 1.295 118 G CA -0.720 44.257 45.100 -0.205 0.000 0.869 118 G HN -0.211 nan 8.290 nan 0.000 0.522 119 K N 0.119 120.579 120.400 0.100 0.000 2.393 119 K HA 0.164 4.480 4.320 -0.007 0.000 0.193 119 K C 0.081 176.807 176.600 0.210 0.000 1.026 119 K CA 0.267 56.638 56.287 0.139 0.000 1.064 119 K CB 0.258 32.794 32.500 0.060 0.000 0.833 119 K HN 0.379 nan 8.250 nan 0.000 0.521 120 N N 0.511 119.396 118.700 0.309 0.000 2.410 120 N HA 0.400 5.135 4.740 -0.007 0.000 0.287 120 N C -0.513 175.159 175.510 0.271 0.000 1.044 120 N CA -0.168 53.008 53.050 0.210 0.000 0.881 120 N CB 2.469 41.033 38.487 0.128 0.000 1.405 120 N HN 0.096 nan 8.380 nan 0.000 0.490 121 G N 0.672 109.436 108.800 -0.061 0.000 2.466 121 G HA2 0.482 4.438 3.960 -0.007 0.000 0.291 121 G HA3 0.482 4.438 3.960 -0.007 0.000 0.291 121 G C -1.717 172.933 174.900 -0.417 0.000 1.460 121 G CA -0.640 44.269 45.100 -0.317 0.000 0.791 121 G HN 0.355 nan 8.290 nan 0.000 0.505 122 I N 0.604 120.976 120.570 -0.330 0.000 2.436 122 I HA 0.449 4.615 4.170 -0.007 0.000 0.289 122 I C -0.542 175.433 176.117 -0.238 0.000 1.010 122 I CA -0.703 60.453 61.300 -0.240 0.000 1.098 122 I CB 2.000 39.927 38.000 -0.121 0.000 1.266 122 I HN 0.228 nan 8.210 nan 0.000 0.434 123 I N 6.942 127.387 120.570 -0.209 0.000 2.339 123 I HA 0.431 4.597 4.170 -0.007 0.000 0.290 123 I C -0.372 175.708 176.117 -0.062 0.000 0.994 123 I CA -0.418 60.799 61.300 -0.137 0.000 1.191 123 I CB 1.440 39.368 38.000 -0.121 0.000 1.343 123 I HN 0.360 nan 8.210 nan 0.000 0.458 124 I N 5.320 125.866 120.570 -0.039 0.000 2.355 124 I HA 0.275 4.441 4.170 -0.007 0.000 0.288 124 I C -0.757 175.352 176.117 -0.013 0.000 0.999 124 I CA -0.323 60.965 61.300 -0.020 0.000 1.163 124 I CB 1.424 39.420 38.000 -0.006 0.000 1.316 124 I HN 0.508 nan 8.210 nan 0.000 0.454 125 D N 8.311 128.704 120.400 -0.012 0.000 2.453 125 D HA 0.361 4.996 4.640 -0.007 0.000 0.238 125 D C -0.702 175.597 176.300 -0.001 0.000 1.088 125 D CA -0.417 53.578 54.000 -0.009 0.000 0.854 125 D CB 1.228 42.019 40.800 -0.014 0.000 1.076 125 D HN 0.373 nan 8.370 nan 0.000 0.533 126 M N 3.384 123.001 119.600 0.028 0.000 2.206 126 M HA 0.435 4.911 4.480 -0.007 0.000 0.353 126 M C 0.645 176.988 176.300 0.072 0.000 1.242 126 M CA -0.328 55.003 55.300 0.051 0.000 1.179 126 M CB 1.437 34.134 32.600 0.161 0.000 1.374 126 M HN 0.418 nan 8.290 nan 0.000 0.427 127 G N 0.713 109.535 108.800 0.037 0.000 3.264 127 G HA2 0.261 4.216 3.960 -0.007 0.000 0.168 127 G HA3 0.261 4.216 3.960 -0.007 0.000 0.168 127 G C 0.527 175.455 174.900 0.048 0.000 1.145 127 G CA -0.218 44.912 45.100 0.051 0.000 0.855 127 G HN 0.402 nan 8.290 nan 0.000 0.629 128 T N 1.045 115.617 114.554 0.029 0.000 2.665 128 T HA 0.140 4.485 4.350 -0.007 0.000 0.268 128 T C 1.167 175.878 174.700 0.018 0.000 1.035 128 T CA 1.707 63.824 62.100 0.028 0.000 1.151 128 T CB -0.348 68.516 68.868 -0.006 0.000 0.862 128 T HN 0.786 nan 8.240 nan 0.000 0.438 129 A N 0.564 123.380 122.820 -0.006 0.000 2.322 129 A HA 0.636 4.951 4.320 -0.007 0.000 0.327 129 A C -0.102 177.454 177.584 -0.046 0.000 1.134 129 A CA -0.600 51.420 52.037 -0.029 0.000 0.831 129 A CB 1.060 20.045 19.000 -0.025 0.000 1.288 129 A HN 0.168 nan 8.150 nan 0.000 0.472 130 T N 1.909 116.413 114.554 -0.083 0.000 2.749 130 T HA 0.560 4.906 4.350 -0.007 0.000 0.287 130 T C 0.141 174.806 174.700 -0.058 0.000 0.970 130 T CA -0.031 62.014 62.100 -0.092 0.000 0.980 130 T CB 0.644 69.402 68.868 -0.184 0.000 0.924 130 T HN 0.881 nan 8.240 nan 0.000 0.456 131 T N 0.315 114.849 114.554 -0.034 0.000 2.895 131 T HA 0.738 5.084 4.350 -0.007 0.000 0.283 131 T C -0.360 174.333 174.700 -0.011 0.000 1.014 131 T CA -0.774 61.317 62.100 -0.014 0.000 1.037 131 T CB 1.234 70.104 68.868 0.003 0.000 1.006 131 T HN 0.252 nan 8.240 nan 0.000 0.468 132 V N 2.527 122.439 119.914 -0.003 0.000 2.448 132 V HA 0.523 4.639 4.120 -0.007 0.000 0.295 132 V C -0.840 175.263 176.094 0.015 0.000 1.025 132 V CA -0.751 61.543 62.300 -0.010 0.000 0.859 132 V CB 1.666 33.475 31.823 -0.023 0.000 0.988 132 V HN 0.962 nan 8.190 nan 0.000 0.431 133 D N 3.570 123.978 120.400 0.014 0.000 2.787 133 D HA 0.496 5.131 4.640 -0.007 0.000 0.246 133 D C -1.097 175.183 176.300 -0.032 0.000 1.150 133 D CA -0.353 53.708 54.000 0.101 0.000 0.864 133 D CB 2.906 43.845 40.800 0.232 0.000 1.481 133 D HN 0.384 nan 8.370 nan 0.000 0.509 134 L N 2.707 123.856 121.223 -0.123 0.000 2.305 134 L HA 0.487 4.822 4.340 -0.007 0.000 0.284 134 L C -1.410 175.322 176.870 -0.230 0.000 1.013 134 L CA -0.546 54.144 54.840 -0.251 0.000 0.819 134 L CB 1.610 43.443 42.059 -0.377 0.000 1.227 134 L HN 0.109 nan 8.230 nan 0.000 0.417 135 V N 5.833 125.624 119.914 -0.204 0.000 2.444 135 V HA 0.612 4.728 4.120 -0.007 0.000 0.294 135 V C -0.630 175.389 176.094 -0.124 0.000 1.022 135 V CA -0.642 61.584 62.300 -0.125 0.000 0.850 135 V CB 1.790 33.574 31.823 -0.066 0.000 0.992 135 V HN 0.514 nan 8.190 nan 0.000 0.426 136 V N 4.132 123.980 119.914 -0.110 0.000 2.525 136 V HA 0.467 4.583 4.120 -0.007 0.000 0.299 136 V C 0.457 176.546 176.094 -0.008 0.000 1.034 136 V CA -0.752 61.516 62.300 -0.054 0.000 0.863 136 V CB 1.392 33.170 31.823 -0.075 0.000 0.999 136 V HN 0.995 nan 8.190 nan 0.000 0.423 137 N N 3.903 122.617 118.700 0.024 0.000 2.716 137 N HA -0.207 4.528 4.740 -0.007 0.000 0.250 137 N C 1.084 176.594 175.510 -0.001 0.000 1.033 137 N CA 1.829 54.892 53.050 0.021 0.000 0.727 137 N CB -0.935 37.565 38.487 0.023 0.000 0.950 137 N HN 1.739 nan 8.380 nan 0.000 0.541 138 G N -1.846 106.955 108.800 0.001 0.000 2.155 138 G HA2 -0.282 3.673 3.960 -0.007 0.000 0.257 138 G HA3 -0.282 3.673 3.960 -0.007 0.000 0.257 138 G C 0.013 174.853 174.900 -0.100 0.000 0.983 138 G CA 0.735 45.813 45.100 -0.036 0.000 0.676 138 G HN 1.206 nan 8.290 nan 0.000 0.528 139 S N -0.382 115.268 115.700 -0.083 0.000 2.433 139 S HA 0.564 5.030 4.470 -0.007 0.000 0.310 139 S C -0.130 174.412 174.600 -0.096 0.000 1.097 139 S CA -0.738 57.399 58.200 -0.104 0.000 1.103 139 S CB 0.554 63.719 63.200 -0.058 0.000 0.992 139 S HN 0.804 nan 8.310 nan 0.000 0.469 140 Y N 4.513 124.652 120.300 -0.268 0.000 2.496 140 Y HA 0.282 4.828 4.550 -0.008 0.000 0.334 140 Y C 1.033 176.895 175.900 -0.063 0.000 1.080 140 Y CA 0.012 58.011 58.100 -0.169 0.000 1.355 140 Y CB 0.672 39.044 38.460 -0.146 0.000 1.193 140 Y HN 0.697 nan 8.280 nan 0.000 0.523 141 E N 4.251 124.093 120.200 -0.597 0.000 2.476 141 E HA 0.268 4.613 4.350 -0.007 0.000 0.199 141 E C 1.003 177.255 176.600 -0.581 0.000 1.021 141 E CA 0.692 56.807 56.400 -0.474 0.000 0.907 141 E CB 0.322 29.774 29.700 -0.412 0.000 0.974 141 E HN 0.999 nan 8.360 nan 0.000 0.489 142 G N -0.482 107.641 108.800 -1.129 0.000 2.384 142 G HA2 0.190 4.146 3.960 -0.007 0.000 0.204 142 G HA3 0.190 4.146 3.960 -0.007 0.000 0.204 142 G C 0.166 174.824 174.900 -0.403 0.000 1.237 142 G CA -0.193 44.508 45.100 -0.665 0.000 1.060 142 G HN 0.536 nan 8.290 nan 0.000 0.514 143 G N -1.735 106.977 108.800 -0.147 0.000 2.498 143 G HA2 0.835 4.790 3.960 -0.007 0.000 0.181 143 G HA3 0.835 4.790 3.960 -0.007 0.000 0.181 143 G C -0.627 174.259 174.900 -0.024 0.000 1.169 143 G CA 1.311 46.371 45.100 -0.067 0.000 0.992 143 G HN 2.570 nan 8.290 nan 0.000 0.490 144 A N -0.841 121.976 122.820 -0.005 0.000 2.539 144 A HA 0.847 5.163 4.320 -0.007 0.000 0.296 144 A C -1.374 176.209 177.584 -0.002 0.000 1.073 144 A CA -0.512 51.522 52.037 -0.006 0.000 0.700 144 A CB 1.380 20.372 19.000 -0.013 0.000 1.296 144 A HN 0.923 nan 8.150 nan 0.000 0.405 145 I N 1.434 122.000 120.570 -0.007 0.000 2.466 145 I HA 0.460 4.625 4.170 -0.007 0.000 0.289 145 I C -1.294 174.807 176.117 -0.027 0.000 1.026 145 I CA -0.499 60.792 61.300 -0.015 0.000 1.078 145 I CB 1.824 39.819 38.000 -0.008 0.000 1.249 145 I HN 0.468 nan 8.210 nan 0.000 0.429 146 L N 7.746 128.942 121.223 -0.045 0.000 2.341 146 L HA 0.632 4.967 4.340 -0.007 0.000 0.267 146 L C -2.432 174.395 176.870 -0.071 0.000 1.009 146 L CA -1.706 53.097 54.840 -0.061 0.000 0.819 146 L CB 1.233 43.236 42.059 -0.093 0.000 1.323 146 L HN 0.282 nan 8.230 nan 0.000 0.425 147 P HA 0.144 nan 4.420 nan 0.000 0.266 147 P C -0.012 177.221 177.300 -0.111 0.000 1.195 147 P CA -0.158 62.908 63.100 -0.055 0.000 0.768 147 P CB 0.481 32.161 31.700 -0.033 0.000 0.838 148 G N 1.208 109.961 108.800 -0.078 0.000 2.651 148 G HA2 0.120 4.076 3.960 -0.007 0.000 0.260 148 G HA3 0.120 4.076 3.960 -0.007 0.000 0.260 148 G C 0.398 175.253 174.900 -0.074 0.000 1.216 148 G CA -0.481 44.545 45.100 -0.122 0.000 0.913 148 G HN 0.345 nan 8.290 nan 0.000 0.535 149 F N -0.732 119.268 119.950 0.084 0.000 2.102 149 F HA -0.022 4.501 4.527 -0.007 0.000 0.298 149 F C 2.192 178.058 175.800 0.110 0.000 1.105 149 F CA 1.488 59.537 58.000 0.082 0.000 1.239 149 F CB -0.365 38.684 39.000 0.082 0.000 0.991 149 F HN 0.431 nan 8.300 nan 0.000 0.474 150 F N 0.434 120.523 119.950 0.232 0.000 2.186 150 F HA -0.224 4.298 4.527 -0.008 0.000 0.299 150 F C 2.495 178.379 175.800 0.140 0.000 1.090 150 F CA 1.418 59.509 58.000 0.153 0.000 1.307 150 F CB -0.414 38.647 39.000 0.101 0.000 1.019 150 F HN -0.058 nan 8.300 nan 0.000 0.489 151 M N -0.310 119.385 119.600 0.158 0.000 2.108 151 M HA -0.289 4.187 4.480 -0.007 0.000 0.261 151 M C 2.086 178.392 176.300 0.011 0.000 1.066 151 M CA 1.956 57.300 55.300 0.073 0.000 1.107 151 M CB -0.184 32.464 32.600 0.079 0.000 1.356 151 M HN 0.280 nan 8.290 nan 0.000 0.406 152 M N -0.298 119.310 119.600 0.012 0.000 2.067 152 M HA -0.170 4.305 4.480 -0.007 0.000 0.260 152 M C 2.194 178.482 176.300 -0.021 0.000 1.069 152 M CA 2.031 57.335 55.300 0.007 0.000 1.117 152 M CB -0.712 31.908 32.600 0.033 0.000 1.334 152 M HN 0.461 nan 8.290 nan 0.000 0.407 153 V N -2.191 117.691 119.914 -0.054 0.000 2.407 153 V HA -0.268 3.847 4.120 -0.007 0.000 0.248 153 V C 2.112 178.129 176.094 -0.128 0.000 1.055 153 V CA 2.444 64.695 62.300 -0.082 0.000 1.049 153 V CB -1.476 30.301 31.823 -0.076 0.000 0.662 153 V HN 0.492 nan 8.190 nan 0.000 0.455 154 H N 2.262 121.087 119.070 -0.408 0.000 2.353 154 H HA -0.120 4.431 4.556 -0.008 0.000 0.300 154 H C 2.436 177.737 175.328 -0.046 0.000 1.090 154 H CA 2.176 58.056 56.048 -0.281 0.000 1.327 154 H CB -0.314 29.146 29.762 -0.504 0.000 1.383 154 H HN 0.688 nan 8.280 nan 0.000 0.508 155 S N -0.239 115.414 115.700 -0.079 0.000 2.382 155 S HA -0.135 4.330 4.470 -0.007 0.000 0.228 155 S C 2.223 176.762 174.600 -0.101 0.000 1.027 155 S CA 1.263 59.408 58.200 -0.093 0.000 0.991 155 S CB -0.624 62.566 63.200 -0.018 0.000 0.823 155 S HN 0.457 nan 8.310 nan 0.000 0.469 156 L N -0.318 120.875 121.223 -0.050 0.000 2.056 156 L HA 0.053 4.389 4.340 -0.007 0.000 0.207 156 L C 2.508 179.377 176.870 -0.001 0.000 1.078 156 L CA 1.519 56.348 54.840 -0.018 0.000 0.749 156 L CB -0.579 41.488 42.059 0.014 0.000 0.901 156 L HN 0.326 nan 8.230 nan 0.000 0.433 157 F N 0.785 120.638 119.950 -0.162 0.000 2.075 157 F HA -0.180 4.342 4.527 -0.008 0.000 0.297 157 F C 2.665 178.356 175.800 -0.181 0.000 1.113 157 F CA 1.522 59.429 58.000 -0.156 0.000 1.218 157 F CB -0.262 38.639 39.000 -0.165 0.000 0.984 157 F HN -0.130 nan 8.300 nan 0.000 0.472 158 R N 0.285 120.461 120.500 -0.541 0.000 2.148 158 R HA 0.043 4.379 4.340 -0.007 0.000 0.223 158 R C 2.250 178.340 176.300 -0.350 0.000 1.088 158 R CA 1.046 56.788 56.100 -0.596 0.000 0.985 158 R CB -1.521 28.474 30.300 -0.509 0.000 0.880 158 R HN 0.467 nan 8.270 nan 0.000 0.451 159 G N 0.419 109.077 108.800 -0.237 0.000 3.042 159 G HA2 -0.032 3.924 3.960 -0.007 0.000 0.212 159 G HA3 -0.032 3.924 3.960 -0.007 0.000 0.212 159 G C 0.319 175.150 174.900 -0.115 0.000 1.166 159 G CA 0.449 45.461 45.100 -0.146 0.000 0.767 159 G HN 0.368 nan 8.290 nan 0.000 0.546 160 T N -4.426 110.049 114.554 -0.131 0.000 2.901 160 T HA 0.668 5.013 4.350 -0.007 0.000 0.293 160 T C 1.140 175.779 174.700 -0.101 0.000 1.084 160 T CA 0.198 62.246 62.100 -0.087 0.000 1.008 160 T CB 1.905 70.746 68.868 -0.045 0.000 1.170 160 T HN 0.092 nan 8.240 nan 0.000 0.509 161 A N 1.044 123.825 122.820 -0.064 0.000 1.897 161 A HA 0.144 4.459 4.320 -0.007 0.000 0.215 161 A C 2.050 179.619 177.584 -0.026 0.000 1.181 161 A CA 0.880 52.885 52.037 -0.054 0.000 0.620 161 A CB -0.535 18.444 19.000 -0.035 0.000 0.821 161 A HN 0.859 nan 8.150 nan 0.000 0.443 162 K N -0.858 119.538 120.400 -0.006 0.000 2.352 162 K HA 0.319 4.635 4.320 -0.007 0.000 0.194 162 K C -0.310 176.319 176.600 0.048 0.000 1.038 162 K CA -0.149 56.149 56.287 0.019 0.000 1.023 162 K CB 0.158 32.665 32.500 0.012 0.000 0.840 162 K HN 0.347 nan 8.250 nan 0.000 0.519 163 L N 3.792 125.049 121.223 0.057 0.000 2.326 163 L HA 0.259 4.594 4.340 -0.007 0.000 0.278 163 L C -2.069 174.922 176.870 0.202 0.000 1.092 163 L CA -2.101 52.795 54.840 0.094 0.000 0.810 163 L CB 0.336 42.438 42.059 0.073 0.000 1.153 163 L HN -0.072 nan 8.230 nan 0.000 0.439 164 P HA 0.145 nan 4.420 nan 0.000 0.279 164 P C -0.922 176.386 177.300 0.015 0.000 1.276 164 P CA -0.746 62.426 63.100 0.119 0.000 0.801 164 P CB 1.232 32.945 31.700 0.021 0.000 1.127 165 L N 1.310 122.315 121.223 -0.363 0.000 2.278 165 L HA 0.225 4.560 4.340 -0.007 0.000 0.287 165 L C -0.637 176.133 176.870 -0.167 0.000 1.072 165 L CA -0.241 54.362 54.840 -0.395 0.000 0.819 165 L CB 0.045 41.620 42.059 -0.806 0.000 1.176 165 L HN 0.014 nan 8.230 nan 0.000 0.435 166 V N 4.339 124.212 119.914 -0.068 0.000 2.481 166 V HA 0.334 4.449 4.120 -0.007 0.000 0.286 166 V C 0.173 176.281 176.094 0.025 0.000 1.042 166 V CA -0.838 61.456 62.300 -0.011 0.000 0.928 166 V CB 1.530 33.364 31.823 0.018 0.000 0.986 166 V HN 0.732 nan 8.190 nan 0.000 0.462 167 E N 2.831 123.053 120.200 0.037 0.000 2.384 167 E HA 0.164 4.510 4.350 -0.007 0.000 0.266 167 E C -0.583 176.048 176.600 0.053 0.000 1.012 167 E CA -0.030 56.407 56.400 0.061 0.000 0.901 167 E CB 1.135 30.858 29.700 0.037 0.000 0.967 167 E HN 0.432 nan 8.360 nan 0.000 0.435 168 V N 6.122 126.077 119.914 0.069 0.000 2.403 168 V HA 0.142 4.258 4.120 -0.007 0.000 0.265 168 V C 0.296 176.352 176.094 -0.063 0.000 1.034 168 V CA 0.382 62.688 62.300 0.011 0.000 1.036 168 V CB -0.293 31.547 31.823 0.028 0.000 1.032 168 V HN 0.552 nan 8.190 nan 0.000 0.478 169 K N 6.739 127.095 120.400 -0.073 0.000 2.550 169 K HA 0.484 4.799 4.320 -0.007 0.000 0.252 169 K C -3.009 173.525 176.600 -0.109 0.000 0.943 169 K CA -1.830 54.406 56.287 -0.087 0.000 0.806 169 K CB 2.864 35.346 32.500 -0.031 0.000 1.289 169 K HN 0.262 nan 8.250 nan 0.000 0.435 170 P HA 0.024 nan 4.420 nan 0.000 0.268 170 P C -1.239 175.925 177.300 -0.227 0.000 1.208 170 P CA -0.225 62.761 63.100 -0.189 0.000 0.777 170 P CB 0.798 32.383 31.700 -0.192 0.000 0.875 171 A N 2.263 124.863 122.820 -0.367 0.000 2.328 171 A HA 0.311 4.627 4.320 -0.007 0.000 0.284 171 A C 0.460 177.600 177.584 -0.740 0.000 1.160 171 A CA -0.349 51.178 52.037 -0.850 0.000 0.818 171 A CB -0.042 18.268 19.000 -1.149 0.000 1.087 171 A HN 0.610 nan 8.150 nan 0.000 0.504 172 D N 1.005 120.991 120.400 -0.690 0.000 2.615 172 D HA 0.294 4.930 4.640 -0.007 0.000 0.236 172 D C -0.473 175.742 176.300 -0.141 0.000 1.233 172 D CA -0.128 53.700 54.000 -0.287 0.000 0.829 172 D CB -0.641 40.110 40.800 -0.080 0.000 1.024 172 D HN 0.292 nan 8.370 nan 0.000 0.490 173 F N -3.194 116.765 119.950 0.014 0.000 2.629 173 F HA 0.536 5.065 4.527 0.003 0.000 0.316 173 F C 0.647 176.468 175.800 0.036 0.000 1.081 173 F CA -1.533 56.479 58.000 0.021 0.000 0.954 173 F CB 0.946 39.955 39.000 0.016 0.000 1.337 173 F HN -0.309 nan 8.300 nan 0.000 0.474 174 V N 0.537 120.611 119.914 0.268 0.000 2.725 174 V HA 0.087 4.203 4.120 -0.007 0.000 0.247 174 V C 0.227 176.451 176.094 0.217 0.000 1.058 174 V CA 1.098 63.503 62.300 0.176 0.000 1.080 174 V CB 0.478 32.371 31.823 0.116 0.000 0.713 174 V HN 0.668 nan 8.190 nan 0.000 0.465 175 V N -2.445 117.634 119.914 0.276 0.000 2.841 175 V HA 0.906 5.022 4.120 -0.007 0.000 0.310 175 V C -0.006 176.195 176.094 0.179 0.000 1.090 175 V CA -0.547 61.881 62.300 0.214 0.000 0.930 175 V CB 1.035 32.915 31.823 0.095 0.000 1.014 175 V HN 0.125 nan 8.190 nan 0.000 0.425 176 G N 1.634 110.513 108.800 0.131 0.000 2.432 176 G HA2 0.466 4.421 3.960 -0.007 0.000 0.257 176 G HA3 0.466 4.421 3.960 -0.007 0.000 0.257 176 G C 0.142 174.928 174.900 -0.189 0.000 1.238 176 G CA -0.523 44.477 45.100 -0.166 0.000 0.838 176 G HN 0.898 nan 8.290 nan 0.000 0.547 177 K N 0.346 120.559 120.400 -0.311 0.000 2.387 177 K HA 0.162 4.478 4.320 -0.007 0.000 0.203 177 K C -0.431 176.088 176.600 -0.135 0.000 1.030 177 K CA -0.037 56.141 56.287 -0.181 0.000 1.099 177 K CB 0.592 32.985 32.500 -0.178 0.000 0.863 177 K HN 0.786 nan 8.250 nan 0.000 0.529 178 D N -2.736 117.583 120.400 -0.135 0.000 2.677 178 D HA 0.089 4.724 4.640 -0.007 0.000 0.298 178 D C 0.659 176.934 176.300 -0.042 0.000 1.250 178 D CA -0.636 53.320 54.000 -0.074 0.000 0.888 178 D CB 0.532 41.291 40.800 -0.068 0.000 1.397 178 D HN -0.293 nan 8.370 nan 0.000 0.461 179 T N -0.571 113.973 114.554 -0.016 0.000 2.684 179 T HA -0.174 4.171 4.350 -0.007 0.000 0.267 179 T C 1.432 176.146 174.700 0.023 0.000 1.036 179 T CA 2.017 64.122 62.100 0.008 0.000 1.148 179 T CB -0.315 68.561 68.868 0.014 0.000 0.863 179 T HN 0.645 nan 8.240 nan 0.000 0.436 180 E N 1.002 121.213 120.200 0.018 0.000 2.077 180 E HA -0.184 4.161 4.350 -0.007 0.000 0.193 180 E C 2.128 178.775 176.600 0.079 0.000 0.989 180 E CA 1.211 57.635 56.400 0.039 0.000 0.800 180 E CB -0.031 29.685 29.700 0.028 0.000 0.746 180 E HN 0.563 nan 8.360 nan 0.000 0.452 181 E N 0.034 120.266 120.200 0.053 0.000 2.110 181 E HA -0.199 4.147 4.350 -0.007 0.000 0.193 181 E C 1.984 178.726 176.600 0.236 0.000 0.988 181 E CA 1.223 57.705 56.400 0.136 0.000 0.804 181 E CB -0.115 29.393 29.700 -0.321 0.000 0.745 181 E HN 0.267 nan 8.360 nan 0.000 0.458 182 N N 0.651 119.416 118.700 0.108 0.000 2.104 182 N HA -0.134 4.602 4.740 -0.007 0.000 0.190 182 N C 1.769 177.356 175.510 0.128 0.000 1.024 182 N CA 1.009 54.130 53.050 0.120 0.000 0.853 182 N CB -0.068 38.456 38.487 0.062 0.000 1.008 182 N HN 0.124 nan 8.380 nan 0.000 0.424 183 I N 0.278 120.911 120.570 0.104 0.000 2.252 183 I HA -0.198 3.967 4.170 -0.007 0.000 0.245 183 I C 2.124 178.304 176.117 0.106 0.000 1.102 183 I CA 0.880 62.234 61.300 0.091 0.000 1.385 183 I CB -0.113 37.927 38.000 0.067 0.000 1.064 183 I HN 0.096 nan 8.210 nan 0.000 0.414 184 R N 0.277 120.854 120.500 0.127 0.000 2.083 184 R HA -0.201 4.135 4.340 -0.007 0.000 0.237 184 R C 2.279 178.624 176.300 0.075 0.000 1.137 184 R CA 1.389 57.549 56.100 0.100 0.000 0.951 184 R CB -0.570 29.804 30.300 0.122 0.000 0.851 184 R HN 0.213 nan 8.270 nan 0.000 0.434 185 L N 0.334 121.634 121.223 0.127 0.000 2.017 185 L HA -0.049 4.286 4.340 -0.007 0.000 0.208 185 L C 2.126 179.062 176.870 0.110 0.000 1.073 185 L CA 2.266 57.160 54.840 0.090 0.000 0.745 185 L CB -0.990 41.190 42.059 0.202 0.000 0.894 185 L HN 0.207 nan 8.230 nan 0.000 0.432 186 G N -1.452 107.421 108.800 0.121 0.000 2.402 186 G HA2 -0.137 3.819 3.960 -0.007 0.000 0.216 186 G HA3 -0.137 3.819 3.960 -0.007 0.000 0.216 186 G C 1.441 176.410 174.900 0.114 0.000 1.162 186 G CA 0.985 46.153 45.100 0.113 0.000 0.777 186 G HN 0.332 nan 8.290 nan 0.000 0.539 187 V N 0.080 120.063 119.914 0.116 0.000 2.331 187 V HA -0.064 4.051 4.120 -0.007 0.000 0.242 187 V C 2.880 179.114 176.094 0.233 0.000 1.034 187 V CA 1.290 63.678 62.300 0.148 0.000 1.027 187 V CB 0.037 31.948 31.823 0.147 0.000 0.667 187 V HN 0.228 nan 8.190 nan 0.000 0.457 188 V N 0.506 120.531 119.914 0.185 0.000 2.278 188 V HA -0.158 3.958 4.120 -0.007 0.000 0.238 188 V C 2.122 178.283 176.094 0.110 0.000 1.039 188 V CA 2.063 64.467 62.300 0.173 0.000 1.017 188 V CB -0.962 30.815 31.823 -0.076 0.000 0.657 188 V HN 0.528 nan 8.190 nan 0.000 0.462 189 N N 0.908 119.594 118.700 -0.024 0.000 2.104 189 N HA -0.170 4.566 4.740 -0.007 0.000 0.190 189 N C 1.893 177.351 175.510 -0.086 0.000 1.024 189 N CA 1.622 54.581 53.050 -0.152 0.000 0.853 189 N CB -0.391 38.003 38.487 -0.154 0.000 1.008 189 N HN 0.557 nan 8.380 nan 0.000 0.424 190 G N 0.811 109.685 108.800 0.125 0.000 2.446 190 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.217 190 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.217 190 G C 1.734 176.731 174.900 0.162 0.000 1.168 190 G CA 0.785 46.020 45.100 0.226 0.000 0.771 190 G HN 0.227 nan 8.290 nan 0.000 0.551 191 S N -0.160 115.614 115.700 0.124 0.000 2.382 191 S HA -0.088 4.378 4.470 -0.007 0.000 0.228 191 S C 2.504 177.137 174.600 0.054 0.000 1.027 191 S CA 1.044 59.275 58.200 0.052 0.000 0.991 191 S CB -0.168 62.988 63.200 -0.073 0.000 0.823 191 S HN 0.190 nan 8.310 nan 0.000 0.469 192 V N 0.670 120.624 119.914 0.067 0.000 2.295 192 V HA -0.181 3.935 4.120 -0.007 0.000 0.246 192 V C 1.951 178.035 176.094 -0.017 0.000 1.049 192 V CA 1.594 63.889 62.300 -0.008 0.000 1.024 192 V CB -0.853 30.902 31.823 -0.113 0.000 0.648 192 V HN 0.449 nan 8.190 nan 0.000 0.447 193 Y N 0.792 121.118 120.300 0.043 0.000 2.165 193 Y HA -0.201 4.344 4.550 -0.009 0.000 0.286 193 Y C 2.536 178.447 175.900 0.018 0.000 1.155 193 Y CA 1.109 59.225 58.100 0.026 0.000 1.164 193 Y CB -1.245 37.228 38.460 0.022 0.000 0.978 193 Y HN 0.199 nan 8.280 nan 0.000 0.513 194 A N 0.021 122.945 122.820 0.174 0.000 1.877 194 A HA -0.160 4.155 4.320 -0.007 0.000 0.216 194 A C 2.323 179.942 177.584 0.058 0.000 1.186 194 A CA 1.695 53.786 52.037 0.089 0.000 0.620 194 A CB -1.128 17.900 19.000 0.047 0.000 0.822 194 A HN 0.459 nan 8.150 nan 0.000 0.443 195 L N -0.782 120.467 121.223 0.044 0.000 2.046 195 L HA -0.208 4.128 4.340 -0.007 0.000 0.208 195 L C 2.605 179.501 176.870 0.043 0.000 1.077 195 L CA 1.696 56.552 54.840 0.027 0.000 0.747 195 L CB -0.616 41.452 42.059 0.016 0.000 0.896 195 L HN 0.468 nan 8.230 nan 0.000 0.432 196 E N -0.070 120.171 120.200 0.068 0.000 2.110 196 E HA -0.170 4.176 4.350 -0.007 0.000 0.193 196 E C 2.213 178.855 176.600 0.070 0.000 0.988 196 E CA 0.986 57.431 56.400 0.076 0.000 0.804 196 E CB -0.278 29.487 29.700 0.109 0.000 0.745 196 E HN 0.574 nan 8.360 nan 0.000 0.458 197 G N 1.245 110.091 108.800 0.076 0.000 2.404 197 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.215 197 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.215 197 G C 1.599 176.521 174.900 0.037 0.000 1.174 197 G CA 0.498 45.630 45.100 0.053 0.000 0.780 197 G HN 0.106 nan 8.290 nan 0.000 0.537 198 I N 0.433 121.022 120.570 0.032 0.000 2.252 198 I HA -0.087 4.078 4.170 -0.007 0.000 0.245 198 I C 2.634 178.763 176.117 0.021 0.000 1.102 198 I CA 0.651 61.963 61.300 0.021 0.000 1.385 198 I CB -0.152 37.854 38.000 0.009 0.000 1.064 198 I HN 0.132 nan 8.210 nan 0.000 0.414 199 I N 0.660 121.244 120.570 0.022 0.000 2.179 199 I HA -0.236 3.929 4.170 -0.007 0.000 0.242 199 I C 2.669 178.805 176.117 0.032 0.000 1.088 199 I CA 1.727 63.039 61.300 0.021 0.000 1.357 199 I CB -0.866 37.148 38.000 0.024 0.000 1.051 199 I HN 0.270 nan 8.210 nan 0.000 0.409 200 G N 0.331 109.153 108.800 0.037 0.000 2.440 200 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.218 200 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.218 200 G C 1.813 176.735 174.900 0.037 0.000 1.154 200 G CA 0.569 45.691 45.100 0.037 0.000 0.767 200 G HN 0.265 nan 8.290 nan 0.000 0.552 201 R N 0.025 120.547 120.500 0.037 0.000 2.092 201 R HA 0.079 4.415 4.340 -0.007 0.000 0.231 201 R C 2.563 178.903 176.300 0.065 0.000 1.119 201 R CA 0.819 56.942 56.100 0.038 0.000 0.970 201 R CB -0.295 30.024 30.300 0.031 0.000 0.864 201 R HN 0.429 nan 8.270 nan 0.000 0.440 202 I N 1.044 121.661 120.570 0.078 0.000 2.179 202 I HA -0.292 3.874 4.170 -0.007 0.000 0.242 202 I C 2.203 178.424 176.117 0.173 0.000 1.088 202 I CA 1.529 62.914 61.300 0.143 0.000 1.357 202 I CB -0.166 37.868 38.000 0.057 0.000 1.051 202 I HN 0.134 nan 8.210 nan 0.000 0.409 203 K N 0.517 120.974 120.400 0.096 0.000 2.209 203 K HA -0.179 4.136 4.320 -0.007 0.000 0.204 203 K C 1.909 178.546 176.600 0.061 0.000 1.048 203 K CA 1.190 57.526 56.287 0.082 0.000 0.940 203 K CB -0.125 32.407 32.500 0.052 0.000 0.729 203 K HN 0.392 nan 8.250 nan 0.000 0.451 204 E N 0.229 120.455 120.200 0.043 0.000 2.153 204 E HA -0.144 4.201 4.350 -0.007 0.000 0.194 204 E C 1.787 178.374 176.600 -0.022 0.000 0.988 204 E CA 1.030 57.437 56.400 0.011 0.000 0.811 204 E CB 0.208 29.911 29.700 0.005 0.000 0.746 204 E HN 0.071 nan 8.360 nan 0.000 0.466 205 V N -0.698 119.197 119.914 -0.033 0.000 2.672 205 V HA -0.094 4.022 4.120 -0.007 0.000 0.242 205 V C 1.073 176.985 176.094 -0.305 0.000 1.059 205 V CA 1.079 63.259 62.300 -0.199 0.000 1.081 205 V CB -0.102 31.552 31.823 -0.282 0.000 0.752 205 V HN 0.226 nan 8.190 nan 0.000 0.472 206 Y N 0.473 120.765 120.300 -0.014 0.000 2.444 206 Y HA 0.569 5.114 4.550 -0.008 0.000 0.249 206 Y C 1.308 177.204 175.900 -0.006 0.000 1.134 206 Y CA 0.459 58.550 58.100 -0.014 0.000 1.261 206 Y CB 0.632 39.078 38.460 -0.023 0.000 1.143 206 Y HN 0.333 nan 8.280 nan 0.000 0.523 207 G N 0.641 109.504 108.800 0.106 0.000 2.655 207 G HA2 -0.251 3.704 3.960 -0.007 0.000 0.680 207 G HA3 -0.251 3.704 3.960 -0.007 0.000 0.680 207 G C -1.186 173.756 174.900 0.070 0.000 1.302 207 G CA -0.603 44.539 45.100 0.069 0.000 0.872 207 G HN 0.123 nan 8.290 nan 0.000 0.540 208 D N 0.650 121.081 120.400 0.051 0.000 2.545 208 D HA 0.386 5.021 4.640 -0.007 0.000 0.227 208 D C 1.142 177.472 176.300 0.049 0.000 1.150 208 D CA -0.006 54.021 54.000 0.045 0.000 1.046 208 D CB -0.670 40.151 40.800 0.035 0.000 1.098 208 D HN 0.558 nan 8.370 nan 0.000 0.502 209 L N 3.386 124.638 121.223 0.049 0.000 2.395 209 L HA 0.409 4.745 4.340 -0.007 0.000 0.269 209 L C -1.646 175.254 176.870 0.049 0.000 1.133 209 L CA -1.897 52.973 54.840 0.049 0.000 0.812 209 L CB 0.521 42.593 42.059 0.021 0.000 1.125 209 L HN 0.205 nan 8.230 nan 0.000 0.452 210 P HA 0.094 nan 4.420 nan 0.000 0.271 210 P C -0.829 176.505 177.300 0.057 0.000 1.218 210 P CA -0.184 62.970 63.100 0.089 0.000 0.780 210 P CB 1.120 32.913 31.700 0.155 0.000 0.901 211 V N 3.605 123.554 119.914 0.057 0.000 2.417 211 V HA 0.241 4.356 4.120 -0.007 0.000 0.291 211 V C 0.323 176.463 176.094 0.076 0.000 1.024 211 V CA -0.657 61.667 62.300 0.041 0.000 0.861 211 V CB 1.941 33.802 31.823 0.063 0.000 0.985 211 V HN 0.260 nan 8.190 nan 0.000 0.436 212 V N 6.337 126.263 119.914 0.020 0.000 2.435 212 V HA 0.506 4.622 4.120 -0.007 0.000 0.290 212 V C -0.163 175.932 176.094 0.002 0.000 1.030 212 V CA -0.579 61.731 62.300 0.017 0.000 0.881 212 V CB 1.678 33.505 31.823 0.007 0.000 0.983 212 V HN 0.601 nan 8.190 nan 0.000 0.445 213 L N 3.994 125.218 121.223 0.002 0.000 2.317 213 L HA 0.788 5.123 4.340 -0.007 0.000 0.281 213 L C 0.063 176.876 176.870 -0.095 0.000 1.024 213 L CA 0.025 54.855 54.840 -0.018 0.000 0.810 213 L CB 1.917 43.956 42.059 -0.034 0.000 1.240 213 L HN 0.772 nan 8.230 nan 0.000 0.427 214 T N 0.973 115.477 114.554 -0.083 0.000 2.731 214 T HA 0.816 5.161 4.350 -0.007 0.000 0.300 214 T C -0.773 173.892 174.700 -0.058 0.000 1.283 214 T CA 0.223 62.225 62.100 -0.163 0.000 1.005 214 T CB 1.949 70.731 68.868 -0.142 0.000 1.420 214 T HN 1.080 nan 8.240 nan 0.000 0.503 215 G N -0.594 108.166 108.800 -0.068 0.000 2.617 215 G HA2 0.279 4.234 3.960 -0.007 0.000 0.686 215 G HA3 0.279 4.234 3.960 -0.007 0.000 0.686 215 G C 0.736 175.654 174.900 0.030 0.000 1.214 215 G CA 0.046 45.143 45.100 -0.005 0.000 0.796 215 G HN 1.351 nan 8.290 nan 0.000 0.654 216 G N -0.892 107.935 108.800 0.044 0.000 2.470 216 G HA2 0.025 3.980 3.960 -0.007 0.000 0.220 216 G HA3 0.025 3.980 3.960 -0.007 0.000 0.220 216 G C 1.230 176.183 174.900 0.089 0.000 1.121 216 G CA 1.567 46.700 45.100 0.055 0.000 0.766 216 G HN 0.770 nan 8.290 nan 0.000 0.553 217 Q N 0.241 120.123 119.800 0.136 0.000 2.247 217 Q HA 0.102 4.437 4.340 -0.007 0.000 0.204 217 Q C 2.356 178.470 176.000 0.190 0.000 0.872 217 Q CA 0.418 56.332 55.803 0.185 0.000 0.951 217 Q CB 0.606 29.546 28.738 0.337 0.000 1.099 217 Q HN 0.581 nan 8.270 nan 0.000 0.501 218 S N 0.302 116.109 115.700 0.178 0.000 2.414 218 S HA -0.082 4.384 4.470 -0.007 0.000 0.227 218 S C 1.843 176.526 174.600 0.137 0.000 1.022 218 S CA 0.514 58.835 58.200 0.201 0.000 0.958 218 S CB 0.027 63.378 63.200 0.251 0.000 0.797 218 S HN 0.188 nan 8.310 nan 0.000 0.493 219 K N 1.690 122.176 120.400 0.144 0.000 2.097 219 K HA -0.038 4.278 4.320 -0.007 0.000 0.206 219 K C 2.203 178.747 176.600 -0.093 0.000 1.049 219 K CA 1.638 57.938 56.287 0.022 0.000 0.933 219 K CB -0.537 32.012 32.500 0.081 0.000 0.717 219 K HN 0.723 nan 8.250 nan 0.000 0.442 220 I N -2.221 118.296 120.570 -0.087 0.000 2.454 220 I HA -0.137 4.028 4.170 -0.007 0.000 0.254 220 I C 1.310 177.316 176.117 -0.185 0.000 1.156 220 I CA 1.065 62.276 61.300 -0.148 0.000 1.433 220 I CB -0.097 37.790 38.000 -0.187 0.000 1.082 220 I HN -0.141 nan 8.210 nan 0.000 0.432 221 V N 1.773 121.583 119.914 -0.174 0.000 3.528 221 V HA 0.025 4.141 4.120 -0.007 0.000 0.294 221 V C 2.195 178.224 176.094 -0.107 0.000 1.404 221 V CA 0.532 62.741 62.300 -0.151 0.000 1.065 221 V CB 0.027 31.771 31.823 -0.132 0.000 0.904 221 V HN 0.473 nan 8.190 nan 0.000 0.435 222 K N 0.087 120.391 120.400 -0.160 0.000 2.152 222 K HA -0.182 4.133 4.320 -0.007 0.000 0.206 222 K C 1.056 177.626 176.600 -0.051 0.000 1.048 222 K CA 1.992 58.149 56.287 -0.217 0.000 0.933 222 K CB -0.194 31.973 32.500 -0.556 0.000 0.721 222 K HN 0.275 nan 8.250 nan 0.000 0.447 223 D N 0.350 120.704 120.400 -0.077 0.000 2.363 223 D HA 0.002 4.638 4.640 -0.007 0.000 0.226 223 D C 1.379 177.659 176.300 -0.034 0.000 1.020 223 D CA 0.866 54.842 54.000 -0.041 0.000 0.892 223 D CB 0.143 40.900 40.800 -0.071 0.000 0.900 223 D HN 0.409 nan 8.370 nan 0.000 0.531 224 M N -0.549 119.027 119.600 -0.040 0.000 2.421 224 M HA 0.207 4.682 4.480 -0.007 0.000 0.258 224 M C 0.348 176.634 176.300 -0.024 0.000 1.122 224 M CA 0.272 55.537 55.300 -0.058 0.000 1.078 224 M CB 1.430 33.968 32.600 -0.104 0.000 1.380 224 M HN -0.212 nan 8.290 nan 0.000 0.499 225 I N 0.931 121.523 120.570 0.037 0.000 2.406 225 I HA 0.240 4.405 4.170 -0.007 0.000 0.290 225 I C 0.039 176.269 176.117 0.187 0.000 0.999 225 I CA -0.798 60.551 61.300 0.082 0.000 1.124 225 I CB 1.690 39.735 38.000 0.075 0.000 1.289 225 I HN -0.009 nan 8.210 nan 0.000 0.441 226 K N 7.215 127.681 120.400 0.110 0.000 2.416 226 K HA 0.133 4.448 4.320 -0.007 0.000 0.283 226 K C -0.835 175.854 176.600 0.148 0.000 1.037 226 K CA 0.141 56.471 56.287 0.073 0.000 0.995 226 K CB 0.292 32.808 32.500 0.027 0.000 0.938 226 K HN 0.686 nan 8.250 nan 0.000 0.475 227 H N 1.411 120.488 119.070 0.012 0.000 3.037 227 H HA 0.226 4.778 4.556 -0.008 0.000 0.355 227 H C -0.741 174.601 175.328 0.024 0.000 1.263 227 H CA -0.839 55.223 56.048 0.024 0.000 1.129 227 H CB 1.330 31.121 29.762 0.048 0.000 1.861 227 H HN 0.492 nan 8.280 nan 0.000 0.546 228 E N 0.936 121.171 120.200 0.058 0.000 2.389 228 E HA 0.366 4.712 4.350 -0.007 0.000 0.199 228 E C -0.145 176.486 176.600 0.052 0.000 0.978 228 E CA 0.323 56.725 56.400 0.004 0.000 0.912 228 E CB 0.838 30.554 29.700 0.027 0.000 0.907 228 E HN 0.467 nan 8.360 nan 0.000 0.494 229 I N 0.314 120.971 120.570 0.144 0.000 2.569 229 I HA 0.288 4.454 4.170 -0.007 0.000 0.290 229 I C -1.420 174.852 176.117 0.258 0.000 1.088 229 I CA -0.996 60.352 61.300 0.080 0.000 1.047 229 I CB 2.069 39.913 38.000 -0.261 0.000 1.237 229 I HN -0.160 nan 8.210 nan 0.000 0.421 230 F N 6.171 126.183 119.950 0.105 0.000 2.427 230 F HA 0.561 5.083 4.527 -0.007 0.000 0.348 230 F C -0.883 174.929 175.800 0.020 0.000 1.125 230 F CA -0.401 57.616 58.000 0.030 0.000 0.989 230 F CB 0.915 39.951 39.000 0.059 0.000 1.165 230 F HN 0.340 nan 8.300 nan 0.000 0.442 231 D N 5.063 125.161 120.400 -0.504 0.000 2.336 231 D HA 0.155 4.791 4.640 -0.007 0.000 0.248 231 D C 0.226 176.258 176.300 -0.447 0.000 1.326 231 D CA -0.115 53.680 54.000 -0.342 0.000 0.973 231 D CB 1.035 41.810 40.800 -0.042 0.000 1.255 231 D HN 0.730 nan 8.370 nan 0.000 0.558 232 E N 1.088 120.960 120.200 -0.548 0.000 2.418 232 E HA -0.068 4.277 4.350 -0.007 0.000 0.197 232 E C 0.220 176.674 176.600 -0.243 0.000 1.026 232 E CA 0.576 56.733 56.400 -0.405 0.000 0.862 232 E CB 0.480 29.982 29.700 -0.330 0.000 0.799 232 E HN 0.361 nan 8.360 nan 0.000 0.518 233 D N 0.166 120.429 120.400 -0.227 0.000 2.340 233 D HA -0.007 4.628 4.640 -0.007 0.000 0.217 233 D C 1.495 177.651 176.300 -0.240 0.000 1.081 233 D CA -0.028 53.809 54.000 -0.272 0.000 0.842 233 D CB 0.330 40.907 40.800 -0.370 0.000 0.934 233 D HN 0.097 nan 8.370 nan 0.000 0.511 234 L N 0.813 121.958 121.223 -0.130 0.000 2.013 234 L HA -0.202 4.134 4.340 -0.007 0.000 0.212 234 L C 2.068 178.921 176.870 -0.028 0.000 1.073 234 L CA 1.779 56.605 54.840 -0.023 0.000 0.753 234 L CB -0.762 41.318 42.059 0.035 0.000 0.890 234 L HN -0.053 nan 8.230 nan 0.000 0.432 235 T N -0.159 114.359 114.554 -0.061 0.000 2.708 235 T HA -0.135 4.210 4.350 -0.007 0.000 0.266 235 T C 1.974 176.634 174.700 -0.067 0.000 1.037 235 T CA 1.550 63.621 62.100 -0.048 0.000 1.146 235 T CB -0.247 68.584 68.868 -0.061 0.000 0.865 235 T HN 0.167 nan 8.240 nan 0.000 0.435 236 I N 1.461 121.947 120.570 -0.140 0.000 2.226 236 I HA -0.124 4.041 4.170 -0.007 0.000 0.245 236 I C 2.312 178.326 176.117 -0.172 0.000 1.100 236 I CA 1.462 62.665 61.300 -0.163 0.000 1.374 236 I CB -0.864 36.988 38.000 -0.247 0.000 1.057 236 I HN 0.315 nan 8.210 nan 0.000 0.413 237 K N 0.524 120.743 120.400 -0.303 0.000 2.063 237 K HA -0.159 4.157 4.320 -0.007 0.000 0.208 237 K C 2.151 178.838 176.600 0.145 0.000 1.048 237 K CA 1.555 57.764 56.287 -0.129 0.000 0.928 237 K CB -0.539 31.918 32.500 -0.072 0.000 0.713 237 K HN 0.435 nan 8.250 nan 0.000 0.442 238 G N 0.757 109.650 108.800 0.155 0.000 2.422 238 G HA2 -0.200 3.755 3.960 -0.007 0.000 0.218 238 G HA3 -0.200 3.755 3.960 -0.007 0.000 0.218 238 G C 1.559 176.566 174.900 0.179 0.000 1.146 238 G CA 0.653 45.883 45.100 0.217 0.000 0.769 238 G HN 0.095 nan 8.290 nan 0.000 0.547 239 V N -0.019 119.954 119.914 0.098 0.000 2.295 239 V HA -0.224 3.892 4.120 -0.007 0.000 0.246 239 V C 2.271 178.438 176.094 0.122 0.000 1.049 239 V CA 1.895 64.237 62.300 0.069 0.000 1.024 239 V CB -0.754 31.088 31.823 0.032 0.000 0.648 239 V HN 0.506 nan 8.190 nan 0.000 0.447 240 Y N 0.584 120.938 120.300 0.089 0.000 2.097 240 Y HA -0.283 4.263 4.550 -0.007 0.000 0.282 240 Y C 2.780 178.699 175.900 0.033 0.000 1.152 240 Y CA 2.194 60.371 58.100 0.128 0.000 1.136 240 Y CB -0.484 38.064 38.460 0.146 0.000 0.975 240 Y HN 0.337 nan 8.280 nan 0.000 0.498 241 H N -1.171 117.967 119.070 0.113 0.000 2.353 241 H HA -0.197 4.354 4.556 -0.008 0.000 0.300 241 H C 2.184 177.448 175.328 -0.108 0.000 1.090 241 H CA 1.858 57.894 56.048 -0.020 0.000 1.327 241 H CB -1.028 28.811 29.762 0.129 0.000 1.383 241 H HN 0.508 nan 8.280 nan 0.000 0.508 242 F N 0.907 120.835 119.950 -0.037 0.000 2.134 242 F HA -0.212 4.310 4.527 -0.007 0.000 0.299 242 F C 2.400 178.031 175.800 -0.283 0.000 1.097 242 F CA 1.305 59.242 58.000 -0.104 0.000 1.264 242 F CB -0.402 38.558 39.000 -0.068 0.000 1.001 242 F HN 0.077 nan 8.300 nan 0.000 0.479 243 C N -0.795 118.321 119.300 -0.305 0.000 2.492 243 C HA 0.056 4.511 4.460 -0.007 0.000 0.279 243 C C 1.822 176.125 174.990 -1.145 0.000 1.335 243 C CA 0.408 58.926 59.018 -0.834 0.000 1.734 243 C CB -1.189 25.772 27.740 -1.298 0.000 2.027 243 C HN 0.468 nan 8.230 nan 0.000 0.496 244 F N 0.387 120.001 119.950 -0.559 0.000 2.798 244 F HA 0.454 4.976 4.527 -0.008 0.000 0.328 244 F C 1.274 176.696 175.800 -0.630 0.000 1.098 244 F CA 0.384 57.945 58.000 -0.731 0.000 1.172 244 F CB -0.632 37.631 39.000 -1.228 0.000 1.072 244 F HN 0.311 nan 8.300 nan 0.000 0.555 245 G N 0.000 108.565 108.800 -0.392 0.000 5.446 245 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 245 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 245 G CA 0.000 45.008 45.100 -0.153 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925