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 3bf3_1_F 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 0.000 176.306 176.300 0.011 0.000 1.140 -2 M CA 0.000 55.303 55.300 0.006 0.000 0.988 -2 M CB 0.000 32.603 32.600 0.006 0.000 1.302 -1 D N 1.754 122.151 120.400 -0.004 0.000 2.441 -1 D HA 0.508 5.147 4.640 -0.002 0.000 0.287 -1 D C -2.500 173.772 176.300 -0.045 0.000 1.198 -1 D CA -1.316 52.683 54.000 -0.003 0.000 0.894 -1 D CB 0.541 41.335 40.800 -0.011 0.000 1.070 -1 D HN 0.108 nan 8.370 nan 0.000 0.499 0 P HA 0.080 nan 4.420 nan 0.000 0.269 0 P C -0.136 176.922 177.300 -0.403 0.000 1.209 0 P CA -0.458 62.491 63.100 -0.253 0.000 0.776 0 P CB 1.028 32.525 31.700 -0.340 0.000 0.876 1 M N 3.025 122.382 119.600 -0.405 0.000 2.216 1 M HA 0.291 4.769 4.480 -0.002 0.000 0.356 1 M C -1.277 174.654 176.300 -0.616 0.000 1.205 1 M CA -0.279 54.822 55.300 -0.332 0.000 1.122 1 M CB 0.308 32.823 32.600 -0.142 0.000 1.571 1 M HN 0.248 nan 8.290 nan 0.000 0.464 2 Y N 3.951 124.170 120.300 -0.135 0.000 2.429 2 Y HA 0.555 5.103 4.550 -0.002 0.000 0.342 2 Y C -0.804 175.073 175.900 -0.039 0.000 1.004 2 Y CA -0.928 57.026 58.100 -0.243 0.000 1.075 2 Y CB 1.627 39.785 38.460 -0.502 0.000 1.214 2 Y HN 0.589 nan 8.280 nan 0.000 0.455 3 L N 4.454 125.754 121.223 0.127 0.000 2.296 3 L HA 0.639 4.978 4.340 -0.002 0.000 0.286 3 L C -1.533 175.486 176.870 0.249 0.000 1.023 3 L CA -0.485 54.462 54.840 0.178 0.000 0.812 3 L CB 0.640 42.742 42.059 0.072 0.000 1.223 3 L HN 0.544 nan 8.230 nan 0.000 0.421 4 L N 5.945 127.322 121.223 0.256 0.000 2.341 4 L HA 0.726 5.065 4.340 -0.002 0.000 0.278 4 L C -0.960 175.940 176.870 0.049 0.000 1.005 4 L CA -0.936 54.021 54.840 0.195 0.000 0.818 4 L CB 1.968 44.163 42.059 0.228 0.000 1.259 4 L HN 0.313 nan 8.230 nan 0.000 0.418 5 V N 0.859 120.728 119.914 -0.074 0.000 2.588 5 V HA 0.382 4.500 4.120 -0.002 0.000 0.304 5 V C -1.057 174.882 176.094 -0.258 0.000 1.042 5 V CA -0.479 61.642 62.300 -0.298 0.000 0.877 5 V CB 2.224 33.849 31.823 -0.330 0.000 0.996 5 V HN 0.682 nan 8.190 nan 0.000 0.425 6 D N 3.412 123.626 120.400 -0.309 0.000 2.446 6 D HA 0.366 5.005 4.640 -0.002 0.000 0.251 6 D C -0.732 175.449 176.300 -0.198 0.000 1.137 6 D CA -0.232 53.651 54.000 -0.195 0.000 0.890 6 D CB 1.675 42.385 40.800 -0.149 0.000 1.071 6 D HN 0.253 nan 8.370 nan 0.000 0.528 7 V N 3.783 123.614 119.914 -0.138 0.000 2.372 7 V HA 0.640 4.759 4.120 -0.002 0.000 0.261 7 V C 1.263 177.331 176.094 -0.043 0.000 1.055 7 V CA -0.267 61.983 62.300 -0.084 0.000 0.930 7 V CB 0.839 32.654 31.823 -0.012 0.000 1.031 7 V HN 0.559 nan 8.190 nan 0.000 0.479 8 G N 3.056 111.834 108.800 -0.036 0.000 2.552 8 G HA2 0.261 4.219 3.960 -0.002 0.000 0.324 8 G HA3 0.261 4.219 3.960 -0.002 0.000 0.324 8 G C 0.636 175.515 174.900 -0.035 0.000 1.217 8 G CA -0.577 44.508 45.100 -0.025 0.000 0.989 8 G HN 0.508 nan 8.290 nan 0.000 0.490 9 N N -0.755 117.920 118.700 -0.041 0.000 2.223 9 N HA -0.099 4.640 4.740 -0.002 0.000 0.185 9 N C 1.909 177.354 175.510 -0.108 0.000 1.016 9 N CA 1.672 54.686 53.050 -0.060 0.000 0.863 9 N CB 0.197 38.657 38.487 -0.046 0.000 0.983 9 N HN 0.446 nan 8.380 nan 0.000 0.429 10 T N -0.881 113.580 114.554 -0.155 0.000 3.046 10 T HA 0.115 4.464 4.350 -0.002 0.000 0.242 10 T C 0.075 174.454 174.700 -0.535 0.000 1.018 10 T CA 0.529 62.407 62.100 -0.370 0.000 1.131 10 T CB 0.267 68.865 68.868 -0.450 0.000 0.904 10 T HN 0.237 nan 8.240 nan 0.000 0.459 11 H N -0.283 118.769 119.070 -0.029 0.000 2.865 11 H HA 0.705 5.260 4.556 -0.002 0.000 0.372 11 H C -1.037 174.279 175.328 -0.021 0.000 1.173 11 H CA -0.676 55.363 56.048 -0.015 0.000 1.147 11 H CB 1.707 31.458 29.762 -0.018 0.000 1.805 11 H HN -0.032 nan 8.280 nan 0.000 0.553 12 S N 1.026 116.811 115.700 0.141 0.000 2.473 12 S HA 0.420 4.889 4.470 -0.002 0.000 0.307 12 S C -0.699 173.869 174.600 -0.053 0.000 1.094 12 S CA -0.797 57.391 58.200 -0.020 0.000 1.070 12 S CB 1.437 64.630 63.200 -0.012 0.000 1.019 12 S HN 0.292 nan 8.310 nan 0.000 0.480 13 V N 3.937 123.716 119.914 -0.226 0.000 2.427 13 V HA 0.525 4.643 4.120 -0.002 0.000 0.286 13 V C -1.042 174.825 176.094 -0.379 0.000 1.034 13 V CA -0.400 61.817 62.300 -0.138 0.000 0.893 13 V CB 0.588 32.349 31.823 -0.103 0.000 0.982 13 V HN 0.775 nan 8.190 nan 0.000 0.452 14 F N 2.729 122.759 119.950 0.134 0.000 2.493 14 F HA 0.662 5.188 4.527 -0.002 0.000 0.329 14 F C 0.306 176.290 175.800 0.307 0.000 1.126 14 F CA -0.237 57.873 58.000 0.183 0.000 0.937 14 F CB 2.160 41.255 39.000 0.157 0.000 1.146 14 F HN 0.441 nan 8.300 nan 0.000 0.442 15 S N 4.574 120.504 115.700 0.384 0.000 2.541 15 S HA 0.822 5.291 4.470 -0.002 0.000 0.280 15 S C -0.963 173.872 174.600 0.393 0.000 1.112 15 S CA -0.657 57.756 58.200 0.356 0.000 0.925 15 S CB 0.968 64.283 63.200 0.192 0.000 1.067 15 S HN 0.574 nan 8.310 nan 0.000 0.479 16 I N 1.228 122.034 120.570 0.395 0.000 2.530 16 I HA 0.826 4.995 4.170 -0.002 0.000 0.297 16 I C -0.423 175.805 176.117 0.186 0.000 1.011 16 I CA -0.455 61.022 61.300 0.296 0.000 1.107 16 I CB 2.099 40.275 38.000 0.292 0.000 1.285 16 I HN 0.544 nan 8.210 nan 0.000 0.436 17 T N 2.437 117.053 114.554 0.104 0.000 2.916 17 T HA 0.378 4.727 4.350 -0.002 0.000 0.305 17 T C -0.158 174.510 174.700 -0.053 0.000 1.119 17 T CA -0.315 61.714 62.100 -0.119 0.000 1.008 17 T CB 1.998 70.590 68.868 -0.460 0.000 1.129 17 T HN 0.867 nan 8.240 nan 0.000 0.480 18 E N 0.965 121.091 120.200 -0.123 0.000 2.526 18 E HA 0.164 4.513 4.350 -0.002 0.000 0.208 18 E C 0.053 176.618 176.600 -0.059 0.000 0.997 18 E CA 0.031 56.400 56.400 -0.052 0.000 0.961 18 E CB 0.593 30.256 29.700 -0.062 0.000 1.030 18 E HN 0.670 nan 8.360 nan 0.000 0.483 19 D N -2.176 118.097 120.400 -0.212 0.000 2.475 19 D HA 0.047 4.686 4.640 -0.002 0.000 0.306 19 D C 1.252 177.262 176.300 -0.482 0.000 1.304 19 D CA 0.543 54.406 54.000 -0.230 0.000 0.862 19 D CB -0.203 40.486 40.800 -0.185 0.000 1.306 19 D HN 0.082 nan 8.370 nan 0.000 0.494 20 G N 1.214 109.432 108.800 -0.970 0.000 2.168 20 G HA2 -0.403 3.555 3.960 -0.002 0.000 0.263 20 G HA3 -0.403 3.555 3.960 -0.002 0.000 0.263 20 G C 0.971 175.387 174.900 -0.807 0.000 0.977 20 G CA 1.057 45.283 45.100 -1.456 0.000 0.659 20 G HN 0.500 nan 8.290 nan 0.000 0.533 21 K N -0.746 119.235 120.400 -0.698 0.000 2.403 21 K HA 0.221 4.540 4.320 -0.002 0.000 0.199 21 K C 1.079 177.438 176.600 -0.402 0.000 1.199 21 K CA 1.069 57.136 56.287 -0.368 0.000 0.924 21 K CB 0.624 33.006 32.500 -0.197 0.000 1.137 21 K HN 0.501 nan 8.250 nan 0.000 0.510 22 T N -0.950 113.254 114.554 -0.584 0.000 2.856 22 T HA 0.652 5.000 4.350 -0.002 0.000 0.283 22 T C -0.557 173.749 174.700 -0.657 0.000 1.008 22 T CA -0.724 61.134 62.100 -0.403 0.000 0.997 22 T CB 1.001 69.747 68.868 -0.204 0.000 0.992 22 T HN -0.144 nan 8.240 nan 0.000 0.454 23 F N 0.353 120.244 119.950 -0.099 0.000 2.576 23 F HA 0.624 5.150 4.527 -0.002 0.000 0.313 23 F C 0.576 176.296 175.800 -0.133 0.000 1.078 23 F CA -1.226 56.716 58.000 -0.097 0.000 0.921 23 F CB 2.390 41.336 39.000 -0.090 0.000 1.232 23 F HN 0.391 nan 8.300 nan 0.000 0.459 24 R N 2.276 122.788 120.500 0.020 0.000 2.393 24 R HA 0.675 5.014 4.340 -0.002 0.000 0.310 24 R C -0.855 175.219 176.300 -0.376 0.000 0.968 24 R CA -0.993 54.956 56.100 -0.253 0.000 0.867 24 R CB 1.967 32.098 30.300 -0.282 0.000 1.124 24 R HN 0.678 nan 8.270 nan 0.000 0.450 25 R N 2.527 122.675 120.500 -0.587 0.000 2.750 25 R HA 0.511 4.849 4.340 -0.002 0.000 0.281 25 R C -0.830 175.118 176.300 -0.586 0.000 0.972 25 R CA -0.897 54.985 56.100 -0.363 0.000 0.912 25 R CB 2.076 32.279 30.300 -0.162 0.000 1.187 25 R HN 0.461 nan 8.270 nan 0.000 0.464 26 W N 0.920 122.269 121.300 0.082 0.000 2.975 26 W HA 0.541 5.199 4.660 -0.002 0.000 0.342 26 W C -0.246 176.338 176.519 0.108 0.000 1.168 26 W CA -0.890 56.497 57.345 0.071 0.000 1.141 26 W CB 2.533 32.033 29.460 0.066 0.000 1.445 26 W HN 0.360 nan 8.180 nan 0.000 0.560 27 R N 1.025 121.702 120.500 0.296 0.000 2.686 27 R HA 0.737 5.076 4.340 -0.002 0.000 0.283 27 R C -1.210 175.203 176.300 0.188 0.000 0.978 27 R CA -0.391 55.833 56.100 0.208 0.000 0.897 27 R CB 2.083 32.401 30.300 0.030 0.000 1.192 27 R HN 0.453 nan 8.270 nan 0.000 0.457 28 L N 1.297 122.662 121.223 0.236 0.000 2.350 28 L HA 0.531 4.869 4.340 -0.002 0.000 0.260 28 L C -0.167 176.821 176.870 0.197 0.000 1.015 28 L CA -1.176 53.751 54.840 0.146 0.000 0.821 28 L CB 2.254 44.376 42.059 0.105 0.000 1.370 28 L HN 0.775 nan 8.230 nan 0.000 0.416 29 S N -0.696 115.078 115.700 0.123 0.000 2.568 29 S HA 0.143 4.612 4.470 -0.002 0.000 0.282 29 S C 0.012 174.649 174.600 0.062 0.000 1.338 29 S CA -0.537 57.713 58.200 0.083 0.000 1.045 29 S CB 0.532 63.736 63.200 0.006 0.000 0.873 29 S HN 0.545 nan 8.310 nan 0.000 0.516 30 T N 3.143 117.699 114.554 0.003 0.000 2.727 30 T HA 0.470 4.819 4.350 -0.002 0.000 0.295 30 T C 0.634 175.331 174.700 -0.004 0.000 0.915 30 T CA -0.084 62.026 62.100 0.017 0.000 1.066 30 T CB 0.260 69.115 68.868 -0.023 0.000 0.891 30 T HN 0.867 nan 8.240 nan 0.000 0.516 31 G N 2.059 110.880 108.800 0.035 0.000 2.319 31 G HA2 0.391 4.350 3.960 -0.002 0.000 0.308 31 G HA3 0.391 4.350 3.960 -0.002 0.000 0.308 31 G C 1.159 176.047 174.900 -0.021 0.000 1.117 31 G CA -0.620 44.496 45.100 0.026 0.000 0.903 31 G HN 0.629 nan 8.290 nan 0.000 0.436 32 V N 3.171 123.018 119.914 -0.113 0.000 2.252 32 V HA -0.147 3.972 4.120 -0.002 0.000 0.249 32 V C 1.590 177.470 176.094 -0.357 0.000 1.056 32 V CA 1.724 63.831 62.300 -0.322 0.000 1.022 32 V CB -0.382 31.116 31.823 -0.542 0.000 0.641 32 V HN 0.613 nan 8.190 nan 0.000 0.445 33 F N 0.357 120.332 119.950 0.041 0.000 2.708 33 F HA 0.417 4.942 4.527 -0.002 0.000 0.300 33 F C 0.923 176.752 175.800 0.049 0.000 1.118 33 F CA -0.961 57.063 58.000 0.041 0.000 1.307 33 F CB -0.183 38.838 39.000 0.034 0.000 0.986 33 F HN 0.174 nan 8.300 nan 0.000 0.522 34 Q N 0.947 120.851 119.800 0.173 0.000 2.421 34 Q HA 0.214 4.552 4.340 -0.002 0.000 0.255 34 Q C 0.752 176.831 176.000 0.132 0.000 1.013 34 Q CA 0.348 56.234 55.803 0.139 0.000 0.895 34 Q CB 0.999 29.807 28.738 0.116 0.000 1.271 34 Q HN 0.348 nan 8.270 nan 0.000 0.460 35 T N -2.947 111.672 114.554 0.107 0.000 2.927 35 T HA 0.217 4.566 4.350 -0.002 0.000 0.286 35 T C 1.144 175.928 174.700 0.140 0.000 1.040 35 T CA -0.754 61.419 62.100 0.122 0.000 1.010 35 T CB 1.203 70.135 68.868 0.106 0.000 1.177 35 T HN 0.585 nan 8.240 nan 0.000 0.546 36 E N 0.819 121.144 120.200 0.208 0.000 2.153 36 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 36 E C 0.763 177.592 176.600 0.382 0.000 0.988 36 E CA 1.478 58.086 56.400 0.346 0.000 0.811 36 E CB -0.513 29.434 29.700 0.411 0.000 0.746 36 E HN 0.695 nan 8.360 nan 0.000 0.466 37 D N 1.308 121.873 120.400 0.274 0.000 2.149 37 D HA -0.125 4.514 4.640 -0.002 0.000 0.201 37 D C 1.904 178.260 176.300 0.093 0.000 0.972 37 D CA 1.025 55.169 54.000 0.240 0.000 0.835 37 D CB -0.213 40.689 40.800 0.170 0.000 0.966 37 D HN 0.404 nan 8.370 nan 0.000 0.476 38 E N 0.147 120.347 120.200 -0.000 0.000 2.077 38 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 38 E C 2.082 178.459 176.600 -0.372 0.000 0.989 38 E CA 0.449 56.726 56.400 -0.204 0.000 0.800 38 E CB -0.013 29.602 29.700 -0.141 0.000 0.746 38 E HN 0.019 nan 8.360 nan 0.000 0.452 39 L N 0.279 121.395 121.223 -0.177 0.000 2.017 39 L HA -0.146 4.192 4.340 -0.002 0.000 0.208 39 L C 2.070 178.765 176.870 -0.292 0.000 1.073 39 L CA 1.724 56.401 54.840 -0.273 0.000 0.745 39 L CB -0.781 41.056 42.059 -0.370 0.000 0.894 39 L HN 0.237 nan 8.230 nan 0.000 0.432 40 F N -0.689 119.129 119.950 -0.220 0.000 2.134 40 F HA -0.228 4.297 4.527 -0.002 0.000 0.299 40 F C 2.781 178.444 175.800 -0.230 0.000 1.097 40 F CA 1.792 59.657 58.000 -0.225 0.000 1.264 40 F CB -0.634 37.900 39.000 -0.776 0.000 1.001 40 F HN 0.190 nan 8.300 nan 0.000 0.479 41 S N -0.796 114.788 115.700 -0.193 0.000 2.382 41 S HA -0.253 4.215 4.470 -0.002 0.000 0.228 41 S C 1.929 176.396 174.600 -0.222 0.000 1.027 41 S CA 1.822 59.886 58.200 -0.227 0.000 0.991 41 S CB -0.706 62.399 63.200 -0.158 0.000 0.823 41 S HN 0.699 nan 8.310 nan 0.000 0.469 42 H N 0.022 118.963 119.070 -0.216 0.000 2.389 42 H HA 0.113 4.668 4.556 -0.002 0.000 0.299 42 H C 1.983 177.103 175.328 -0.347 0.000 1.081 42 H CA 1.452 57.357 56.048 -0.239 0.000 1.345 42 H CB 0.002 29.627 29.762 -0.228 0.000 1.393 42 H HN 0.302 nan 8.280 nan 0.000 0.520 43 L N -0.435 120.586 121.223 -0.337 0.000 2.270 43 L HA -0.092 4.246 4.340 -0.002 0.000 0.210 43 L C 2.423 179.006 176.870 -0.478 0.000 1.104 43 L CA 0.490 55.045 54.840 -0.474 0.000 0.804 43 L CB -0.225 41.536 42.059 -0.497 0.000 0.937 43 L HN 0.350 nan 8.230 nan 0.000 0.450 44 H N 1.697 120.386 119.070 -0.635 0.000 2.265 44 H HA -0.144 4.411 4.556 -0.002 0.000 0.295 44 H C -0.711 174.387 175.328 -0.383 0.000 1.084 44 H CA 2.225 57.890 56.048 -0.639 0.000 1.261 44 H CB -1.034 28.243 29.762 -0.810 0.000 1.360 44 H HN 0.105 nan 8.280 nan 0.000 0.487 45 P HA -0.045 nan 4.420 nan 0.000 0.233 45 P C 1.324 178.417 177.300 -0.346 0.000 1.167 45 P CA 0.955 63.803 63.100 -0.419 0.000 0.770 45 P CB 0.161 31.734 31.700 -0.212 0.000 0.837 46 L N -1.005 119.953 121.223 -0.441 0.000 2.084 46 L HA 0.010 4.348 4.340 -0.002 0.000 0.202 46 L C 2.606 179.057 176.870 -0.699 0.000 1.074 46 L CA 1.002 55.489 54.840 -0.589 0.000 0.757 46 L CB -0.891 40.578 42.059 -0.983 0.000 0.918 46 L HN -0.153 nan 8.230 nan 0.000 0.444 47 L N -0.602 120.162 121.223 -0.766 0.000 2.240 47 L HA 0.103 4.441 4.340 -0.002 0.000 0.211 47 L C 1.756 178.480 176.870 -0.243 0.000 1.106 47 L CA 0.683 55.189 54.840 -0.558 0.000 0.793 47 L CB -1.310 40.493 42.059 -0.426 0.000 0.927 47 L HN 0.497 nan 8.230 nan 0.000 0.446 48 G N 1.421 110.042 108.800 -0.299 0.000 2.651 48 G HA2 -0.421 3.538 3.960 -0.002 0.000 0.315 48 G HA3 -0.421 3.538 3.960 -0.002 0.000 0.315 48 G C 0.531 175.368 174.900 -0.107 0.000 1.258 48 G CA 0.765 45.725 45.100 -0.233 0.000 1.002 48 G HN 0.296 nan 8.290 nan 0.000 0.551 49 D N 1.090 121.463 120.400 -0.044 0.000 2.265 49 D HA 0.156 4.795 4.640 -0.002 0.000 0.208 49 D C 2.671 178.990 176.300 0.031 0.000 0.977 49 D CA 1.862 55.865 54.000 0.005 0.000 0.871 49 D CB -0.690 40.117 40.800 0.011 0.000 0.925 49 D HN 0.803 nan 8.370 nan 0.000 0.485 50 A N 0.287 123.125 122.820 0.031 0.000 2.024 50 A HA -0.197 4.121 4.320 -0.002 0.000 0.220 50 A C 2.064 179.713 177.584 0.109 0.000 1.164 50 A CA 1.280 53.356 52.037 0.064 0.000 0.643 50 A CB -0.503 18.547 19.000 0.082 0.000 0.806 50 A HN 0.164 nan 8.150 nan 0.000 0.451 51 M N 0.785 120.449 119.600 0.107 0.000 2.108 51 M HA -0.220 4.259 4.480 -0.002 0.000 0.257 51 M C 1.980 178.429 176.300 0.248 0.000 1.071 51 M CA 2.188 57.616 55.300 0.214 0.000 1.093 51 M CB -0.347 32.339 32.600 0.143 0.000 1.345 51 M HN 0.579 nan 8.290 nan 0.000 0.403 52 R N -1.453 119.134 120.500 0.144 0.000 2.317 52 R HA 0.107 4.445 4.340 -0.002 0.000 0.208 52 R C 0.846 177.214 176.300 0.113 0.000 0.914 52 R CA 0.427 56.596 56.100 0.115 0.000 1.060 52 R CB -0.347 29.996 30.300 0.072 0.000 1.015 52 R HN 0.342 nan 8.270 nan 0.000 0.498 53 E N 1.250 121.514 120.200 0.107 0.000 2.452 53 E HA 0.166 4.514 4.350 -0.002 0.000 0.197 53 E C 0.475 177.084 176.600 0.016 0.000 1.022 53 E CA -0.015 56.413 56.400 0.047 0.000 0.890 53 E CB 0.348 30.060 29.700 0.020 0.000 0.918 53 E HN 0.311 nan 8.360 nan 0.000 0.496 54 I N 2.296 122.919 120.570 0.089 0.000 2.533 54 I HA -0.044 4.125 4.170 -0.002 0.000 0.284 54 I C 1.376 177.458 176.117 -0.058 0.000 1.109 54 I CA 0.269 61.549 61.300 -0.033 0.000 1.412 54 I CB 0.616 38.564 38.000 -0.088 0.000 1.396 54 I HN -0.317 nan 8.210 nan 0.000 0.543 55 K N 4.372 124.630 120.400 -0.236 0.000 2.380 55 K HA 0.370 4.688 4.320 -0.002 0.000 0.198 55 K C 0.338 176.873 176.600 -0.108 0.000 1.070 55 K CA -0.002 56.175 56.287 -0.183 0.000 1.040 55 K CB 1.232 33.564 32.500 -0.280 0.000 0.903 55 K HN 0.772 nan 8.250 nan 0.000 0.549 56 G N 0.667 109.389 108.800 -0.129 0.000 2.742 56 G HA2 0.614 4.572 3.960 -0.002 0.000 0.296 56 G HA3 0.614 4.572 3.960 -0.002 0.000 0.296 56 G C -1.460 173.557 174.900 0.194 0.000 1.436 56 G CA -0.610 44.593 45.100 0.171 0.000 0.928 56 G HN -0.016 nan 8.290 nan 0.000 0.520 57 I N 1.198 121.955 120.570 0.313 0.000 2.447 57 I HA 0.574 4.743 4.170 -0.002 0.000 0.287 57 I C 0.473 176.733 176.117 0.239 0.000 1.023 57 I CA -0.737 60.685 61.300 0.202 0.000 1.083 57 I CB 2.380 40.375 38.000 -0.008 0.000 1.245 57 I HN 0.621 nan 8.210 nan 0.000 0.434 58 G N 5.323 114.276 108.800 0.256 0.000 2.452 58 G HA2 0.719 4.677 3.960 -0.002 0.000 0.324 58 G HA3 0.719 4.677 3.960 -0.002 0.000 0.324 58 G C -1.238 173.593 174.900 -0.116 0.000 1.214 58 G CA -0.446 44.652 45.100 -0.003 0.000 0.947 58 G HN 0.326 nan 8.290 nan 0.000 0.478 59 V N 0.576 120.316 119.914 -0.290 0.000 2.686 59 V HA 0.754 4.873 4.120 -0.002 0.000 0.306 59 V C -0.018 175.960 176.094 -0.194 0.000 1.065 59 V CA -0.922 61.184 62.300 -0.323 0.000 0.894 59 V CB 1.646 33.054 31.823 -0.690 0.000 1.004 59 V HN 1.179 nan 8.190 nan 0.000 0.424 60 A N 2.779 125.527 122.820 -0.119 0.000 2.303 60 A HA 0.874 5.193 4.320 -0.002 0.000 0.320 60 A C -0.232 177.351 177.584 -0.002 0.000 1.192 60 A CA -0.448 51.551 52.037 -0.063 0.000 0.821 60 A CB 1.526 20.465 19.000 -0.101 0.000 1.188 60 A HN 0.879 nan 8.150 nan 0.000 0.492 61 S N 1.320 117.074 115.700 0.090 0.000 2.521 61 S HA 0.506 4.975 4.470 -0.002 0.000 0.295 61 S C 0.094 174.710 174.600 0.026 0.000 1.098 61 S CA 0.031 58.286 58.200 0.092 0.000 0.999 61 S CB 1.498 64.845 63.200 0.246 0.000 1.034 61 S HN 1.712 nan 8.310 nan 0.000 0.483 62 V N 2.376 122.289 119.914 -0.002 0.000 3.121 62 V HA 0.544 4.663 4.120 -0.002 0.000 0.344 62 V C -0.579 175.501 176.094 -0.024 0.000 1.390 62 V CA -0.233 62.053 62.300 -0.024 0.000 1.177 62 V CB 0.464 32.267 31.823 -0.032 0.000 1.163 62 V HN 0.508 nan 8.190 nan 0.000 0.484 63 V N 1.388 121.296 119.914 -0.010 0.000 2.383 63 V HA 0.375 4.493 4.120 -0.002 0.000 0.264 63 V C -1.539 174.545 176.094 -0.016 0.000 1.001 63 V CA -1.024 61.265 62.300 -0.018 0.000 0.828 63 V CB 1.203 33.016 31.823 -0.015 0.000 1.069 63 V HN 0.213 nan 8.190 nan 0.000 0.451 64 P HA -0.197 nan 4.420 nan 0.000 0.217 64 P C 1.912 179.183 177.300 -0.049 0.000 1.151 64 P CA 2.058 65.117 63.100 -0.068 0.000 0.849 64 P CB 0.098 31.751 31.700 -0.078 0.000 0.787 65 T N -3.822 110.713 114.554 -0.032 0.000 2.962 65 T HA -0.148 4.201 4.350 -0.002 0.000 0.270 65 T C 1.757 176.466 174.700 0.015 0.000 1.088 65 T CA 0.916 63.006 62.100 -0.016 0.000 1.127 65 T CB -0.716 68.133 68.868 -0.032 0.000 0.883 65 T HN 0.060 nan 8.240 nan 0.000 0.493 66 Q N 0.885 120.702 119.800 0.029 0.000 2.378 66 Q HA 0.087 4.426 4.340 -0.002 0.000 0.205 66 Q C 1.802 177.890 176.000 0.148 0.000 0.954 66 Q CA 0.481 56.332 55.803 0.081 0.000 0.901 66 Q CB -0.313 28.475 28.738 0.083 0.000 0.981 66 Q HN 0.577 nan 8.270 nan 0.000 0.483 67 N N 0.206 118.973 118.700 0.113 0.000 2.166 67 N HA -0.116 4.622 4.740 -0.002 0.000 0.186 67 N C 1.852 177.499 175.510 0.228 0.000 1.019 67 N CA 1.898 55.056 53.050 0.180 0.000 0.856 67 N CB -0.509 37.845 38.487 -0.222 0.000 0.993 67 N HN 0.402 nan 8.380 nan 0.000 0.426 68 T N -1.519 113.110 114.554 0.124 0.000 2.788 68 T HA -0.036 4.313 4.350 -0.002 0.000 0.268 68 T C 2.110 176.931 174.700 0.203 0.000 1.044 68 T CA 0.915 63.102 62.100 0.144 0.000 1.139 68 T CB -0.756 68.166 68.868 0.090 0.000 0.867 68 T HN -0.083 nan 8.240 nan 0.000 0.454 69 V N 1.889 121.924 119.914 0.201 0.000 2.295 69 V HA -0.122 3.996 4.120 -0.002 0.000 0.246 69 V C 2.757 179.035 176.094 0.306 0.000 1.049 69 V CA 1.352 63.786 62.300 0.223 0.000 1.024 69 V CB -0.645 31.286 31.823 0.179 0.000 0.648 69 V HN 0.439 nan 8.190 nan 0.000 0.447 70 I N 0.022 120.792 120.570 0.334 0.000 2.226 70 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 70 I C 2.541 178.915 176.117 0.428 0.000 1.100 70 I CA 1.718 63.248 61.300 0.384 0.000 1.374 70 I CB -1.150 37.048 38.000 0.330 0.000 1.057 70 I HN 0.412 nan 8.210 nan 0.000 0.413 71 E N 1.327 121.793 120.200 0.443 0.000 2.051 71 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 71 E C 2.394 179.168 176.600 0.289 0.000 0.991 71 E CA 1.417 58.051 56.400 0.390 0.000 0.799 71 E CB -0.045 29.879 29.700 0.374 0.000 0.748 71 E HN 0.280 nan 8.360 nan 0.000 0.449 72 R N -0.891 119.771 120.500 0.270 0.000 2.096 72 R HA -0.114 4.224 4.340 -0.002 0.000 0.235 72 R C 2.328 178.781 176.300 0.255 0.000 1.127 72 R CA 1.308 57.535 56.100 0.211 0.000 0.968 72 R CB -0.481 29.930 30.300 0.185 0.000 0.861 72 R HN 0.264 nan 8.270 nan 0.000 0.440 73 F N 1.406 121.496 119.950 0.234 0.000 2.102 73 F HA -0.191 4.334 4.527 -0.002 0.000 0.298 73 F C 2.150 178.186 175.800 0.392 0.000 1.105 73 F CA 1.638 59.847 58.000 0.349 0.000 1.239 73 F CB -0.316 38.876 39.000 0.319 0.000 0.991 73 F HN -0.154 nan 8.300 nan 0.000 0.474 74 S N 0.399 116.252 115.700 0.255 0.000 2.356 74 S HA -0.210 4.259 4.470 -0.002 0.000 0.223 74 S C 1.904 176.561 174.600 0.095 0.000 1.032 74 S CA 1.366 59.664 58.200 0.163 0.000 1.005 74 S CB -0.423 62.884 63.200 0.179 0.000 0.867 74 S HN 0.497 nan 8.310 nan 0.000 0.449 75 Q N 0.979 120.818 119.800 0.066 0.000 2.046 75 Q HA -0.041 4.297 4.340 -0.002 0.000 0.200 75 Q C 2.274 178.162 176.000 -0.185 0.000 0.975 75 Q CA 1.091 56.891 55.803 -0.004 0.000 0.836 75 Q CB -0.333 28.430 28.738 0.042 0.000 0.896 75 Q HN 0.522 nan 8.270 nan 0.000 0.428 76 K N -0.212 120.036 120.400 -0.253 0.000 2.057 76 K HA -0.140 4.178 4.320 -0.002 0.000 0.206 76 K C 1.461 177.510 176.600 -0.918 0.000 1.050 76 K CA 1.181 57.140 56.287 -0.546 0.000 0.935 76 K CB 0.035 32.169 32.500 -0.611 0.000 0.715 76 K HN 0.104 nan 8.250 nan 0.000 0.439 77 Y N -1.626 118.284 120.300 -0.650 0.000 2.478 77 Y HA 0.142 4.691 4.550 -0.002 0.000 0.261 77 Y C 0.693 175.834 175.900 -1.265 0.000 1.127 77 Y CA 0.211 57.728 58.100 -0.972 0.000 1.288 77 Y CB 0.638 38.458 38.460 -1.067 0.000 1.084 77 Y HN 0.008 nan 8.280 nan 0.000 0.530 78 F N -2.762 116.900 119.950 -0.480 0.000 2.871 78 F HA 0.234 4.760 4.527 -0.002 0.000 0.344 78 F C 0.234 175.923 175.800 -0.185 0.000 1.078 78 F CA -0.313 57.524 58.000 -0.272 0.000 1.149 78 F CB 0.187 39.109 39.000 -0.130 0.000 1.087 78 F HN -0.006 nan 8.300 nan 0.000 0.557 79 H N 0.794 119.899 119.070 0.057 0.000 2.862 79 H HA -0.151 4.404 4.556 -0.002 0.000 0.290 79 H C 0.015 175.387 175.328 0.073 0.000 1.211 79 H CA 1.169 57.234 56.048 0.029 0.000 1.140 79 H CB -2.271 27.490 29.762 -0.002 0.000 1.341 79 H HN 0.471 nan 8.280 nan 0.000 0.392 80 I N -2.442 118.221 120.570 0.155 0.000 3.074 80 I HA 0.636 4.804 4.170 -0.002 0.000 0.310 80 I C 0.273 176.463 176.117 0.122 0.000 1.153 80 I CA -1.030 60.354 61.300 0.140 0.000 0.993 80 I CB 2.608 40.694 38.000 0.143 0.000 1.237 80 I HN 0.051 nan 8.210 nan 0.000 0.443 81 S N 2.658 118.430 115.700 0.121 0.000 2.541 81 S HA 0.686 5.155 4.470 -0.002 0.000 0.283 81 S C -2.476 172.178 174.600 0.089 0.000 1.196 81 S CA -1.144 57.136 58.200 0.134 0.000 1.062 81 S CB 0.934 64.227 63.200 0.156 0.000 1.009 81 S HN 0.632 nan 8.310 nan 0.000 0.502 82 P HA 0.397 nan 4.420 nan 0.000 0.276 82 P C -0.787 176.369 177.300 -0.241 0.000 1.244 82 P CA -0.634 62.359 63.100 -0.178 0.000 0.801 82 P CB 0.458 31.874 31.700 -0.474 0.000 1.006 83 I N 0.953 121.367 120.570 -0.259 0.000 2.331 83 I HA 0.237 4.406 4.170 -0.002 0.000 0.292 83 I C -0.214 175.746 176.117 -0.261 0.000 0.998 83 I CA -0.489 60.717 61.300 -0.157 0.000 1.267 83 I CB 0.580 38.481 38.000 -0.166 0.000 1.386 83 I HN 0.248 nan 8.210 nan 0.000 0.476 84 W N 5.727 127.050 121.300 0.039 0.000 2.349 84 W HA 0.454 5.113 4.660 -0.002 0.000 0.309 84 W C -0.318 176.089 176.519 -0.186 0.000 1.083 84 W CA -0.703 56.613 57.345 -0.047 0.000 1.224 84 W CB 1.057 30.494 29.460 -0.038 0.000 1.256 84 W HN 0.099 nan 8.180 nan 0.000 0.461 85 V N 5.267 125.035 119.914 -0.243 0.000 2.529 85 V HA 0.158 4.277 4.120 -0.002 0.000 0.292 85 V C 0.287 176.056 176.094 -0.542 0.000 1.028 85 V CA -0.174 61.583 62.300 -0.905 0.000 1.074 85 V CB -0.083 31.335 31.823 -0.676 0.000 0.958 85 V HN 0.600 nan 8.190 nan 0.000 0.481 86 K N 3.771 123.786 120.400 -0.643 0.000 2.555 86 K HA 0.834 5.153 4.320 -0.002 0.000 0.279 86 K C -0.856 175.554 176.600 -0.316 0.000 0.986 86 K CA -0.882 55.207 56.287 -0.329 0.000 0.880 86 K CB 2.012 34.422 32.500 -0.149 0.000 1.474 86 K HN 0.590 nan 8.250 nan 0.000 0.433 87 A N 2.212 124.747 122.820 -0.476 0.000 2.491 87 A HA 0.313 4.632 4.320 -0.002 0.000 0.261 87 A C -0.491 176.838 177.584 -0.426 0.000 1.101 87 A CA 0.104 51.636 52.037 -0.841 0.000 0.772 87 A CB -0.240 17.895 19.000 -1.442 0.000 1.043 87 A HN 0.777 nan 8.150 nan 0.000 0.501 88 K N 2.112 122.456 120.400 -0.093 0.000 2.533 88 K HA 0.375 4.694 4.320 -0.002 0.000 0.272 88 K C -1.052 175.758 176.600 0.351 0.000 0.985 88 K CA -0.889 55.455 56.287 0.096 0.000 0.876 88 K CB 1.120 33.706 32.500 0.143 0.000 1.452 88 K HN 0.571 nan 8.250 nan 0.000 0.439 89 N N -0.604 118.250 118.700 0.257 0.000 2.508 89 N HA 0.441 5.180 4.740 -0.002 0.000 0.264 89 N C 0.058 175.676 175.510 0.180 0.000 1.216 89 N CA 1.143 54.350 53.050 0.261 0.000 0.943 89 N CB 1.172 39.759 38.487 0.168 0.000 1.113 89 N HN 0.851 nan 8.380 nan 0.000 0.447 90 G N -0.455 108.430 108.800 0.141 0.000 2.458 90 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.066 90 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.066 90 G C 0.901 175.829 174.900 0.046 0.000 0.986 90 G CA -0.100 45.045 45.100 0.075 0.000 1.131 90 G HN 0.736 nan 8.290 nan 0.000 0.453 91 C N 0.545 119.865 119.300 0.035 0.000 2.419 91 C HA 0.472 4.931 4.460 -0.002 0.000 0.283 91 C C 1.094 176.060 174.990 -0.041 0.000 1.373 91 C CA 0.605 59.623 59.018 -0.000 0.000 1.781 91 C CB -1.415 26.325 27.740 -0.001 0.000 1.886 91 C HN 0.584 nan 8.230 nan 0.000 0.520 92 V N 2.146 122.020 119.914 -0.066 0.000 2.555 92 V HA 0.445 4.564 4.120 -0.002 0.000 0.302 92 V C -0.474 175.377 176.094 -0.405 0.000 1.038 92 V CA -0.476 61.635 62.300 -0.315 0.000 0.887 92 V CB 1.646 33.116 31.823 -0.588 0.000 0.991 92 V HN 0.229 nan 8.190 nan 0.000 0.434 93 K N 2.830 122.995 120.400 -0.392 0.000 2.130 93 K HA 0.392 4.711 4.320 -0.002 0.000 0.268 93 K C -1.254 175.110 176.600 -0.394 0.000 0.983 93 K CA -0.216 55.922 56.287 -0.249 0.000 0.893 93 K CB 1.652 34.102 32.500 -0.082 0.000 1.066 93 K HN 0.677 nan 8.250 nan 0.000 0.450 94 W N 2.209 123.571 121.300 0.104 0.000 2.351 94 W HA 0.295 4.953 4.660 -0.003 0.000 0.320 94 W C 0.645 177.233 176.519 0.115 0.000 0.947 94 W CA -0.428 57.007 57.345 0.150 0.000 1.565 94 W CB 0.329 29.862 29.460 0.122 0.000 1.409 94 W HN 0.505 nan 8.180 nan 0.000 0.399 95 N N 3.306 122.134 118.700 0.213 0.000 3.091 95 N HA 0.166 4.905 4.740 -0.002 0.000 0.301 95 N C -0.498 175.074 175.510 0.103 0.000 1.325 95 N CA -0.015 53.106 53.050 0.119 0.000 1.143 95 N CB 0.135 38.646 38.487 0.041 0.000 1.450 95 N HN 0.246 nan 8.380 nan 0.000 0.542 96 V N -2.463 117.557 119.914 0.177 0.000 3.158 96 V HA 0.397 4.516 4.120 -0.002 0.000 0.311 96 V C 1.031 177.194 176.094 0.115 0.000 1.181 96 V CA -0.943 61.436 62.300 0.132 0.000 1.054 96 V CB 1.732 33.670 31.823 0.193 0.000 1.085 96 V HN -0.019 nan 8.190 nan 0.000 0.446 97 K N 0.311 120.758 120.400 0.079 0.000 2.057 97 K HA 0.088 4.407 4.320 -0.002 0.000 0.206 97 K C 0.081 176.711 176.600 0.050 0.000 1.050 97 K CA 1.753 58.073 56.287 0.056 0.000 0.935 97 K CB -0.099 32.424 32.500 0.038 0.000 0.715 97 K HN 0.771 nan 8.250 nan 0.000 0.439 98 N N 0.356 119.086 118.700 0.049 0.000 2.750 98 N HA 0.139 4.877 4.740 -0.002 0.000 0.253 98 N C -2.543 172.967 175.510 0.000 0.000 1.408 98 N CA -0.957 52.104 53.050 0.018 0.000 0.780 98 N CB 1.543 40.032 38.487 0.003 0.000 1.191 98 N HN -0.115 nan 8.380 nan 0.000 0.511 99 P HA -0.148 nan 4.420 nan 0.000 0.219 99 P C 1.558 178.715 177.300 -0.238 0.000 1.146 99 P CA 1.255 64.287 63.100 -0.113 0.000 0.808 99 P CB 0.260 31.858 31.700 -0.171 0.000 0.779 100 S N -0.827 114.770 115.700 -0.172 0.000 2.507 100 S HA -0.120 4.349 4.470 -0.002 0.000 0.235 100 S C 1.647 176.160 174.600 -0.144 0.000 0.988 100 S CA 0.902 58.997 58.200 -0.174 0.000 0.944 100 S CB -0.895 62.232 63.200 -0.121 0.000 0.762 100 S HN 0.265 nan 8.310 nan 0.000 0.526 101 E N 0.602 120.739 120.200 -0.105 0.000 2.474 101 E HA 0.179 4.528 4.350 -0.002 0.000 0.194 101 E C -0.454 176.101 176.600 -0.074 0.000 1.041 101 E CA -0.183 56.172 56.400 -0.075 0.000 0.874 101 E CB 0.489 30.165 29.700 -0.039 0.000 0.914 101 E HN 0.331 nan 8.360 nan 0.000 0.498 102 V N 1.955 121.805 119.914 -0.106 0.000 2.585 102 V HA 0.067 4.186 4.120 -0.002 0.000 0.296 102 V C 1.013 177.025 176.094 -0.137 0.000 1.035 102 V CA -0.024 62.215 62.300 -0.102 0.000 1.084 102 V CB 0.764 32.484 31.823 -0.172 0.000 0.953 102 V HN 0.169 nan 8.190 nan 0.000 0.483 103 G N 3.543 112.290 108.800 -0.088 0.000 2.353 103 G HA2 0.295 4.254 3.960 -0.002 0.000 0.239 103 G HA3 0.295 4.254 3.960 -0.002 0.000 0.239 103 G C 1.071 175.899 174.900 -0.120 0.000 1.295 103 G CA 0.138 45.185 45.100 -0.088 0.000 0.884 103 G HN 1.142 nan 8.290 nan 0.000 0.537 104 A N 2.053 124.801 122.820 -0.119 0.000 2.024 104 A HA -0.110 4.208 4.320 -0.002 0.000 0.220 104 A C 2.105 179.618 177.584 -0.118 0.000 1.164 104 A CA 2.082 54.032 52.037 -0.144 0.000 0.643 104 A CB -0.258 18.674 19.000 -0.114 0.000 0.806 104 A HN 0.727 nan 8.150 nan 0.000 0.451 105 D N -0.000 120.351 120.400 -0.082 0.000 2.144 105 D HA -0.190 4.449 4.640 -0.002 0.000 0.200 105 D C 1.878 178.148 176.300 -0.050 0.000 0.978 105 D CA 1.345 55.307 54.000 -0.063 0.000 0.833 105 D CB -0.629 40.141 40.800 -0.049 0.000 0.961 105 D HN 0.529 nan 8.370 nan 0.000 0.470 106 R N 0.566 121.033 120.500 -0.056 0.000 2.075 106 R HA 0.002 4.341 4.340 -0.002 0.000 0.232 106 R C 2.621 178.887 176.300 -0.056 0.000 1.126 106 R CA 0.929 57.000 56.100 -0.049 0.000 0.963 106 R CB -0.549 29.720 30.300 -0.051 0.000 0.858 106 R HN 0.087 nan 8.270 nan 0.000 0.435 107 V N 1.483 121.347 119.914 -0.083 0.000 2.252 107 V HA -0.309 3.809 4.120 -0.002 0.000 0.249 107 V C 2.529 178.663 176.094 0.067 0.000 1.056 107 V CA 2.137 64.445 62.300 0.013 0.000 1.022 107 V CB -0.858 30.866 31.823 -0.166 0.000 0.641 107 V HN 0.445 nan 8.190 nan 0.000 0.445 108 A N 0.281 123.092 122.820 -0.015 0.000 1.908 108 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 108 A C 2.054 179.687 177.584 0.083 0.000 1.181 108 A CA 2.202 54.255 52.037 0.025 0.000 0.627 108 A CB -0.772 18.212 19.000 -0.027 0.000 0.818 108 A HN 0.604 nan 8.150 nan 0.000 0.445 109 N N 0.072 118.806 118.700 0.057 0.000 2.104 109 N HA -0.130 4.609 4.740 -0.002 0.000 0.190 109 N C 1.655 177.255 175.510 0.150 0.000 1.024 109 N CA 1.652 54.755 53.050 0.089 0.000 0.853 109 N CB -0.613 37.902 38.487 0.046 0.000 1.008 109 N HN 0.278 nan 8.380 nan 0.000 0.424 110 V N 0.447 120.429 119.914 0.113 0.000 2.379 110 V HA -0.117 4.001 4.120 -0.002 0.000 0.245 110 V C 2.394 178.584 176.094 0.161 0.000 1.044 110 V CA 0.914 63.281 62.300 0.112 0.000 1.036 110 V CB -0.387 31.427 31.823 -0.015 0.000 0.664 110 V HN 0.050 nan 8.190 nan 0.000 0.453 111 V N 0.477 120.494 119.914 0.171 0.000 2.255 111 V HA -0.292 3.827 4.120 -0.002 0.000 0.247 111 V C 2.744 178.937 176.094 0.164 0.000 1.051 111 V CA 2.209 64.618 62.300 0.183 0.000 1.018 111 V CB -1.153 30.828 31.823 0.265 0.000 0.641 111 V HN 0.562 nan 8.190 nan 0.000 0.445 112 A N -0.767 122.182 122.820 0.215 0.000 1.908 112 A HA -0.263 4.055 4.320 -0.002 0.000 0.218 112 A C 2.123 179.813 177.584 0.176 0.000 1.181 112 A CA 2.164 54.337 52.037 0.226 0.000 0.627 112 A CB -0.739 18.417 19.000 0.259 0.000 0.818 112 A HN 0.544 nan 8.150 nan 0.000 0.445 113 F N 0.483 120.516 119.950 0.139 0.000 2.102 113 F HA -0.136 4.390 4.527 -0.002 0.000 0.298 113 F C 2.221 178.086 175.800 0.108 0.000 1.105 113 F CA 2.005 60.130 58.000 0.208 0.000 1.239 113 F CB -0.132 38.957 39.000 0.148 0.000 0.991 113 F HN 0.027 nan 8.300 nan 0.000 0.474 114 V N -0.089 119.927 119.914 0.171 0.000 2.515 114 V HA -0.235 3.883 4.120 -0.002 0.000 0.250 114 V C 2.245 178.272 176.094 -0.112 0.000 1.058 114 V CA 1.869 64.195 62.300 0.044 0.000 1.064 114 V CB -0.564 31.296 31.823 0.061 0.000 0.675 114 V HN 0.163 nan 8.190 nan 0.000 0.461 115 K N -0.004 120.300 120.400 -0.160 0.000 2.167 115 K HA -0.047 4.272 4.320 -0.002 0.000 0.203 115 K C 2.004 178.402 176.600 -0.337 0.000 1.052 115 K CA 1.191 57.309 56.287 -0.281 0.000 0.956 115 K CB 0.031 32.234 32.500 -0.494 0.000 0.735 115 K HN 0.586 nan 8.250 nan 0.000 0.451 116 E N -2.204 117.750 120.200 -0.409 0.000 2.330 116 E HA 0.043 4.392 4.350 -0.002 0.000 0.200 116 E C 0.714 176.861 176.600 -0.754 0.000 0.922 116 E CA 0.447 56.488 56.400 -0.599 0.000 0.935 116 E CB 0.386 29.622 29.700 -0.774 0.000 0.917 116 E HN 0.313 nan 8.360 nan 0.000 0.491 117 Y N 0.139 120.133 120.300 -0.510 0.000 2.500 117 Y HA 0.349 4.898 4.550 -0.002 0.000 0.246 117 Y C 0.898 176.395 175.900 -0.672 0.000 1.146 117 Y CA -0.003 57.692 58.100 -0.675 0.000 1.230 117 Y CB 1.920 39.726 38.460 -1.089 0.000 1.214 117 Y HN 0.082 nan 8.280 nan 0.000 0.526 118 G N 0.723 109.290 108.800 -0.388 0.000 2.422 118 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.607 118 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.607 118 G C -0.003 174.927 174.900 0.049 0.000 1.270 118 G CA -0.606 44.415 45.100 -0.130 0.000 0.992 118 G HN 0.117 nan 8.290 nan 0.000 0.499 119 K N 0.265 120.733 120.400 0.114 0.000 2.426 119 K HA 0.132 4.451 4.320 -0.002 0.000 0.193 119 K C 0.273 176.988 176.600 0.191 0.000 1.028 119 K CA 0.342 56.711 56.287 0.136 0.000 1.047 119 K CB 0.095 32.632 32.500 0.061 0.000 0.821 119 K HN 0.348 nan 8.250 nan 0.000 0.513 120 N N 0.541 119.414 118.700 0.288 0.000 2.410 120 N HA 0.361 5.100 4.740 -0.002 0.000 0.287 120 N C -0.706 174.944 175.510 0.233 0.000 1.044 120 N CA -0.217 52.944 53.050 0.184 0.000 0.881 120 N CB 2.278 40.834 38.487 0.114 0.000 1.405 120 N HN 0.143 nan 8.380 nan 0.000 0.490 121 G N 0.765 109.499 108.800 -0.110 0.000 2.368 121 G HA2 0.450 4.408 3.960 -0.002 0.000 0.293 121 G HA3 0.450 4.408 3.960 -0.002 0.000 0.293 121 G C -1.722 172.895 174.900 -0.471 0.000 1.467 121 G CA -0.646 44.245 45.100 -0.349 0.000 0.804 121 G HN 0.354 nan 8.290 nan 0.000 0.535 122 I N 0.487 120.842 120.570 -0.358 0.000 2.406 122 I HA 0.473 4.642 4.170 -0.002 0.000 0.290 122 I C -0.513 175.449 176.117 -0.257 0.000 0.999 122 I CA -0.734 60.406 61.300 -0.266 0.000 1.124 122 I CB 2.007 39.923 38.000 -0.140 0.000 1.289 122 I HN 0.242 nan 8.210 nan 0.000 0.441 123 I N 6.669 127.106 120.570 -0.221 0.000 2.378 123 I HA 0.379 4.547 4.170 -0.002 0.000 0.291 123 I C -0.583 175.494 176.117 -0.067 0.000 0.992 123 I CA -0.573 60.644 61.300 -0.139 0.000 1.154 123 I CB 1.464 39.395 38.000 -0.116 0.000 1.315 123 I HN 0.275 nan 8.210 nan 0.000 0.448 124 I N 5.174 125.719 120.570 -0.041 0.000 2.355 124 I HA 0.288 4.457 4.170 -0.002 0.000 0.288 124 I C -0.568 175.539 176.117 -0.018 0.000 0.999 124 I CA -0.296 60.989 61.300 -0.024 0.000 1.163 124 I CB 1.320 39.315 38.000 -0.009 0.000 1.316 124 I HN 0.512 nan 8.210 nan 0.000 0.454 125 D N 7.840 128.228 120.400 -0.019 0.000 2.453 125 D HA 0.372 5.011 4.640 -0.002 0.000 0.238 125 D C -0.638 175.653 176.300 -0.016 0.000 1.088 125 D CA -0.389 53.601 54.000 -0.016 0.000 0.854 125 D CB 1.107 41.897 40.800 -0.018 0.000 1.076 125 D HN 0.327 nan 8.370 nan 0.000 0.533 126 M N 3.369 122.974 119.600 0.008 0.000 2.206 126 M HA 0.429 4.908 4.480 -0.002 0.000 0.353 126 M C 0.660 176.985 176.300 0.042 0.000 1.242 126 M CA -0.358 54.950 55.300 0.014 0.000 1.179 126 M CB 1.467 34.127 32.600 0.100 0.000 1.374 126 M HN 0.399 nan 8.290 nan 0.000 0.427 127 G N 0.770 109.579 108.800 0.015 0.000 3.264 127 G HA2 0.264 4.223 3.960 -0.002 0.000 0.168 127 G HA3 0.264 4.223 3.960 -0.002 0.000 0.168 127 G C 0.526 175.455 174.900 0.047 0.000 1.145 127 G CA -0.197 44.927 45.100 0.040 0.000 0.855 127 G HN 0.401 nan 8.290 nan 0.000 0.629 128 T N 1.099 115.679 114.554 0.044 0.000 2.635 128 T HA 0.125 4.474 4.350 -0.002 0.000 0.267 128 T C 1.224 175.939 174.700 0.025 0.000 1.040 128 T CA 1.713 63.841 62.100 0.047 0.000 1.156 128 T CB -0.386 68.494 68.868 0.020 0.000 0.863 128 T HN 0.772 nan 8.240 nan 0.000 0.430 129 A N 0.589 123.408 122.820 -0.002 0.000 2.299 129 A HA 0.627 4.945 4.320 -0.002 0.000 0.332 129 A C -0.053 177.500 177.584 -0.051 0.000 1.131 129 A CA -0.571 51.449 52.037 -0.028 0.000 0.844 129 A CB 0.952 19.939 19.000 -0.022 0.000 1.251 129 A HN 0.192 nan 8.150 nan 0.000 0.486 130 T N 1.811 116.312 114.554 -0.089 0.000 2.758 130 T HA 0.568 4.917 4.350 -0.002 0.000 0.285 130 T C 0.138 174.800 174.700 -0.063 0.000 0.981 130 T CA -0.039 61.998 62.100 -0.104 0.000 0.965 130 T CB 0.690 69.439 68.868 -0.199 0.000 0.927 130 T HN 0.892 nan 8.240 nan 0.000 0.448 131 T N 0.182 114.713 114.554 -0.039 0.000 2.918 131 T HA 0.760 5.109 4.350 -0.002 0.000 0.286 131 T C -0.414 174.277 174.700 -0.015 0.000 1.026 131 T CA -0.783 61.307 62.100 -0.016 0.000 1.031 131 T CB 1.300 70.170 68.868 0.003 0.000 1.046 131 T HN 0.255 nan 8.240 nan 0.000 0.479 132 V N 2.232 122.142 119.914 -0.006 0.000 2.495 132 V HA 0.517 4.636 4.120 -0.002 0.000 0.298 132 V C -0.890 175.209 176.094 0.008 0.000 1.031 132 V CA -0.776 61.515 62.300 -0.015 0.000 0.871 132 V CB 1.694 33.501 31.823 -0.027 0.000 0.988 132 V HN 0.963 nan 8.190 nan 0.000 0.432 133 D N 3.609 124.012 120.400 0.004 0.000 2.649 133 D HA 0.514 5.153 4.640 -0.002 0.000 0.249 133 D C -1.062 175.200 176.300 -0.063 0.000 1.112 133 D CA -0.364 53.686 54.000 0.083 0.000 0.850 133 D CB 2.971 43.891 40.800 0.200 0.000 1.399 133 D HN 0.364 nan 8.370 nan 0.000 0.503 134 L N 2.481 123.604 121.223 -0.167 0.000 2.313 134 L HA 0.504 4.843 4.340 -0.002 0.000 0.283 134 L C -1.381 175.319 176.870 -0.284 0.000 1.013 134 L CA -0.579 54.087 54.840 -0.290 0.000 0.816 134 L CB 1.712 43.532 42.059 -0.398 0.000 1.236 134 L HN 0.119 nan 8.230 nan 0.000 0.419 135 V N 5.716 125.472 119.914 -0.263 0.000 2.487 135 V HA 0.634 4.753 4.120 -0.002 0.000 0.298 135 V C -0.733 175.259 176.094 -0.169 0.000 1.028 135 V CA -0.638 61.554 62.300 -0.179 0.000 0.860 135 V CB 1.885 33.633 31.823 -0.126 0.000 0.991 135 V HN 0.521 nan 8.190 nan 0.000 0.427 136 V N 4.054 123.883 119.914 -0.142 0.000 2.525 136 V HA 0.480 4.599 4.120 -0.002 0.000 0.299 136 V C 0.473 176.552 176.094 -0.025 0.000 1.034 136 V CA -0.750 61.500 62.300 -0.083 0.000 0.863 136 V CB 1.463 33.220 31.823 -0.111 0.000 0.999 136 V HN 0.975 nan 8.190 nan 0.000 0.423 137 N N 3.678 122.385 118.700 0.012 0.000 2.721 137 N HA -0.212 4.527 4.740 -0.002 0.000 0.249 137 N C 1.060 176.569 175.510 -0.002 0.000 1.072 137 N CA 1.944 55.004 53.050 0.016 0.000 0.710 137 N CB -0.961 37.539 38.487 0.021 0.000 0.993 137 N HN 1.772 nan 8.380 nan 0.000 0.547 138 G N -2.767 106.030 108.800 -0.004 0.000 2.159 138 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.256 138 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.256 138 G C -0.034 174.809 174.900 -0.095 0.000 0.977 138 G CA 0.438 45.520 45.100 -0.031 0.000 0.652 138 G HN 0.711 nan 8.290 nan 0.000 0.531 139 S N -0.242 115.402 115.700 -0.093 0.000 2.449 139 S HA 0.542 5.011 4.470 -0.002 0.000 0.310 139 S C -0.445 174.078 174.600 -0.129 0.000 1.096 139 S CA -0.601 57.523 58.200 -0.126 0.000 1.095 139 S CB 1.295 64.454 63.200 -0.069 0.000 1.007 139 S HN 0.527 nan 8.310 nan 0.000 0.474 140 Y N 3.205 123.307 120.300 -0.331 0.000 2.465 140 Y HA 0.160 4.708 4.550 -0.002 0.000 0.331 140 Y C 1.083 176.927 175.900 -0.092 0.000 1.102 140 Y CA 0.049 58.008 58.100 -0.236 0.000 1.358 140 Y CB 0.505 38.790 38.460 -0.291 0.000 1.213 140 Y HN 0.645 nan 8.280 nan 0.000 0.525 141 E N 4.080 123.886 120.200 -0.657 0.000 2.489 141 E HA 0.280 4.629 4.350 -0.002 0.000 0.204 141 E C 0.965 177.233 176.600 -0.553 0.000 1.006 141 E CA 0.659 56.776 56.400 -0.472 0.000 0.936 141 E CB 0.478 29.935 29.700 -0.404 0.000 1.002 141 E HN 0.985 nan 8.360 nan 0.000 0.488 142 G N -0.259 107.899 108.800 -1.070 0.000 2.342 142 G HA2 0.189 4.148 3.960 -0.002 0.000 0.220 142 G HA3 0.189 4.148 3.960 -0.002 0.000 0.220 142 G C 0.121 174.784 174.900 -0.394 0.000 1.243 142 G CA -0.218 44.507 45.100 -0.625 0.000 1.083 142 G HN 0.523 nan 8.290 nan 0.000 0.500 143 G N -1.747 106.971 108.800 -0.137 0.000 2.435 143 G HA2 0.871 4.830 3.960 -0.002 0.000 0.228 143 G HA3 0.871 4.830 3.960 -0.002 0.000 0.228 143 G C -0.623 174.264 174.900 -0.021 0.000 1.198 143 G CA 1.313 46.375 45.100 -0.064 0.000 0.948 143 G HN 2.556 nan 8.290 nan 0.000 0.487 144 A N -0.976 121.842 122.820 -0.003 0.000 2.556 144 A HA 0.857 5.176 4.320 -0.002 0.000 0.294 144 A C -1.496 176.088 177.584 0.001 0.000 1.091 144 A CA -0.530 51.505 52.037 -0.003 0.000 0.704 144 A CB 1.400 20.394 19.000 -0.010 0.000 1.300 144 A HN 0.966 nan 8.150 nan 0.000 0.406 145 I N 1.072 121.639 120.570 -0.004 0.000 2.499 145 I HA 0.448 4.616 4.170 -0.002 0.000 0.288 145 I C -1.395 174.709 176.117 -0.022 0.000 1.048 145 I CA -0.456 60.838 61.300 -0.011 0.000 1.062 145 I CB 1.870 39.869 38.000 -0.003 0.000 1.238 145 I HN 0.464 nan 8.210 nan 0.000 0.426 146 L N 7.615 128.814 121.223 -0.040 0.000 2.341 146 L HA 0.652 4.990 4.340 -0.002 0.000 0.267 146 L C -2.427 174.405 176.870 -0.063 0.000 1.009 146 L CA -1.730 53.078 54.840 -0.053 0.000 0.819 146 L CB 1.209 43.219 42.059 -0.082 0.000 1.323 146 L HN 0.279 nan 8.230 nan 0.000 0.425 147 P HA 0.152 nan 4.420 nan 0.000 0.266 147 P C -0.039 177.198 177.300 -0.104 0.000 1.195 147 P CA -0.218 62.854 63.100 -0.047 0.000 0.768 147 P CB 0.436 32.123 31.700 -0.021 0.000 0.838 148 G N 1.167 109.921 108.800 -0.077 0.000 2.634 148 G HA2 0.096 4.055 3.960 -0.002 0.000 0.255 148 G HA3 0.096 4.055 3.960 -0.002 0.000 0.255 148 G C 0.440 175.301 174.900 -0.066 0.000 1.205 148 G CA -0.494 44.531 45.100 -0.126 0.000 0.884 148 G HN 0.363 nan 8.290 nan 0.000 0.549 149 F N -0.495 119.506 119.950 0.085 0.000 2.095 149 F HA -0.057 4.469 4.527 -0.002 0.000 0.298 149 F C 2.196 178.056 175.800 0.101 0.000 1.104 149 F CA 1.530 59.577 58.000 0.079 0.000 1.232 149 F CB -0.292 38.757 39.000 0.081 0.000 0.987 149 F HN 0.452 nan 8.300 nan 0.000 0.475 150 F N 0.428 120.520 119.950 0.237 0.000 2.146 150 F HA -0.222 4.304 4.527 -0.001 0.000 0.298 150 F C 2.506 178.394 175.800 0.147 0.000 1.096 150 F CA 1.436 59.533 58.000 0.162 0.000 1.275 150 F CB -0.442 38.629 39.000 0.117 0.000 1.008 150 F HN -0.075 nan 8.300 nan 0.000 0.480 151 M N -0.286 119.405 119.600 0.152 0.000 2.106 151 M HA -0.304 4.175 4.480 -0.002 0.000 0.259 151 M C 2.083 178.390 176.300 0.012 0.000 1.068 151 M CA 1.995 57.338 55.300 0.071 0.000 1.100 151 M CB -0.193 32.455 32.600 0.081 0.000 1.351 151 M HN 0.294 nan 8.290 nan 0.000 0.404 152 M N -0.380 119.228 119.600 0.013 0.000 2.077 152 M HA -0.168 4.311 4.480 -0.002 0.000 0.261 152 M C 2.171 178.460 176.300 -0.019 0.000 1.070 152 M CA 2.001 57.308 55.300 0.013 0.000 1.125 152 M CB -0.643 31.984 32.600 0.045 0.000 1.339 152 M HN 0.456 nan 8.290 nan 0.000 0.409 153 V N -2.528 117.349 119.914 -0.062 0.000 2.407 153 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 153 V C 2.328 178.343 176.094 -0.133 0.000 1.055 153 V CA 2.079 64.324 62.300 -0.090 0.000 1.049 153 V CB -1.452 30.314 31.823 -0.095 0.000 0.662 153 V HN 0.530 nan 8.190 nan 0.000 0.455 154 H N 1.806 120.633 119.070 -0.405 0.000 2.387 154 H HA -0.132 4.423 4.556 -0.002 0.000 0.299 154 H C 2.490 177.799 175.328 -0.032 0.000 1.090 154 H CA 2.165 58.056 56.048 -0.263 0.000 1.332 154 H CB 0.040 29.536 29.762 -0.442 0.000 1.386 154 H HN 0.702 nan 8.280 nan 0.000 0.516 155 S N 0.303 115.982 115.700 -0.035 0.000 2.383 155 S HA -0.087 4.382 4.470 -0.002 0.000 0.227 155 S C 2.430 176.986 174.600 -0.074 0.000 1.026 155 S CA 0.844 59.016 58.200 -0.047 0.000 0.981 155 S CB -0.706 62.500 63.200 0.010 0.000 0.818 155 S HN 0.369 nan 8.310 nan 0.000 0.472 156 L N -0.236 120.968 121.223 -0.032 0.000 2.093 156 L HA 0.045 4.384 4.340 -0.002 0.000 0.208 156 L C 2.515 179.392 176.870 0.012 0.000 1.085 156 L CA 1.565 56.402 54.840 -0.006 0.000 0.755 156 L CB -0.573 41.498 42.059 0.020 0.000 0.904 156 L HN 0.339 nan 8.230 nan 0.000 0.435 157 F N 0.783 120.639 119.950 -0.157 0.000 2.084 157 F HA -0.158 4.368 4.527 -0.001 0.000 0.296 157 F C 2.631 178.324 175.800 -0.177 0.000 1.111 157 F CA 1.454 59.361 58.000 -0.154 0.000 1.224 157 F CB -0.267 38.628 39.000 -0.175 0.000 0.991 157 F HN -0.134 nan 8.300 nan 0.000 0.471 158 R N 0.401 120.587 120.500 -0.523 0.000 2.148 158 R HA 0.046 4.385 4.340 -0.002 0.000 0.223 158 R C 2.262 178.367 176.300 -0.326 0.000 1.088 158 R CA 1.003 56.752 56.100 -0.585 0.000 0.985 158 R CB -1.612 28.384 30.300 -0.506 0.000 0.880 158 R HN 0.477 nan 8.270 nan 0.000 0.451 159 G N 0.390 109.062 108.800 -0.213 0.000 3.042 159 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.212 159 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.212 159 G C 0.314 175.153 174.900 -0.101 0.000 1.166 159 G CA 0.484 45.508 45.100 -0.126 0.000 0.767 159 G HN 0.375 nan 8.290 nan 0.000 0.546 160 T N -4.303 110.181 114.554 -0.116 0.000 2.906 160 T HA 0.664 5.012 4.350 -0.002 0.000 0.295 160 T C 1.122 175.768 174.700 -0.089 0.000 1.075 160 T CA 0.188 62.242 62.100 -0.076 0.000 1.005 160 T CB 1.934 70.780 68.868 -0.036 0.000 1.136 160 T HN 0.094 nan 8.240 nan 0.000 0.498 161 A N 1.092 123.878 122.820 -0.057 0.000 1.897 161 A HA 0.130 4.449 4.320 -0.002 0.000 0.215 161 A C 2.082 179.653 177.584 -0.021 0.000 1.181 161 A CA 0.916 52.923 52.037 -0.049 0.000 0.620 161 A CB -0.546 18.435 19.000 -0.032 0.000 0.821 161 A HN 0.859 nan 8.150 nan 0.000 0.443 162 K N -0.874 119.525 120.400 -0.002 0.000 2.352 162 K HA 0.303 4.622 4.320 -0.002 0.000 0.194 162 K C -0.225 176.404 176.600 0.049 0.000 1.038 162 K CA -0.126 56.173 56.287 0.021 0.000 1.023 162 K CB 0.098 32.606 32.500 0.014 0.000 0.840 162 K HN 0.352 nan 8.250 nan 0.000 0.519 163 L N 3.680 124.938 121.223 0.059 0.000 2.349 163 L HA 0.242 4.581 4.340 -0.002 0.000 0.275 163 L C -2.056 174.935 176.870 0.203 0.000 1.115 163 L CA -2.030 52.867 54.840 0.095 0.000 0.820 163 L CB 0.378 42.481 42.059 0.074 0.000 1.135 163 L HN -0.050 nan 8.230 nan 0.000 0.445 164 P HA 0.171 nan 4.420 nan 0.000 0.281 164 P C -0.972 176.314 177.300 -0.023 0.000 1.281 164 P CA -0.779 62.385 63.100 0.108 0.000 0.811 164 P CB 1.337 33.045 31.700 0.014 0.000 1.154 165 L N 1.245 122.211 121.223 -0.428 0.000 2.315 165 L HA 0.232 4.570 4.340 -0.002 0.000 0.283 165 L C -0.595 176.162 176.870 -0.189 0.000 1.089 165 L CA -0.212 54.358 54.840 -0.450 0.000 0.833 165 L CB 0.064 41.623 42.059 -0.833 0.000 1.170 165 L HN 0.026 nan 8.230 nan 0.000 0.442 166 V N 4.785 124.648 119.914 -0.085 0.000 2.612 166 V HA 0.330 4.448 4.120 -0.002 0.000 0.301 166 V C 0.331 176.432 176.094 0.012 0.000 1.046 166 V CA -0.869 61.416 62.300 -0.024 0.000 0.946 166 V CB 1.585 33.411 31.823 0.005 0.000 1.003 166 V HN 0.745 nan 8.190 nan 0.000 0.459 167 E N 1.870 122.086 120.200 0.026 0.000 2.373 167 E HA 0.210 4.559 4.350 -0.002 0.000 0.267 167 E C -0.873 175.751 176.600 0.040 0.000 1.032 167 E CA -0.417 56.014 56.400 0.050 0.000 0.889 167 E CB 1.304 31.022 29.700 0.030 0.000 0.984 167 E HN 0.495 nan 8.360 nan 0.000 0.425 168 V N 5.773 125.719 119.914 0.054 0.000 2.397 168 V HA 0.134 4.253 4.120 -0.002 0.000 0.262 168 V C 0.175 176.220 176.094 -0.082 0.000 1.047 168 V CA 0.445 62.739 62.300 -0.009 0.000 1.003 168 V CB 0.066 31.899 31.823 0.017 0.000 1.037 168 V HN 0.542 nan 8.190 nan 0.000 0.480 169 K N 6.729 127.070 120.400 -0.098 0.000 2.550 169 K HA 0.488 4.807 4.320 -0.002 0.000 0.252 169 K C -3.051 173.467 176.600 -0.137 0.000 0.943 169 K CA -1.832 54.389 56.287 -0.110 0.000 0.806 169 K CB 2.907 35.379 32.500 -0.047 0.000 1.289 169 K HN 0.258 nan 8.250 nan 0.000 0.435 170 P HA 0.005 nan 4.420 nan 0.000 0.267 170 P C -1.192 175.955 177.300 -0.254 0.000 1.200 170 P CA -0.154 62.816 63.100 -0.218 0.000 0.772 170 P CB 0.771 32.344 31.700 -0.212 0.000 0.855 171 A N 2.477 125.058 122.820 -0.398 0.000 2.366 171 A HA 0.282 4.601 4.320 -0.002 0.000 0.272 171 A C 0.437 177.562 177.584 -0.766 0.000 1.135 171 A CA -0.315 51.181 52.037 -0.900 0.000 0.804 171 A CB -0.071 18.224 19.000 -1.174 0.000 1.064 171 A HN 0.633 nan 8.150 nan 0.000 0.499 172 D N 1.480 121.432 120.400 -0.747 0.000 3.035 172 D HA 0.399 5.037 4.640 -0.002 0.000 0.290 172 D C -0.727 175.496 176.300 -0.127 0.000 1.360 172 D CA -0.083 53.735 54.000 -0.303 0.000 0.862 172 D CB -0.645 40.104 40.800 -0.086 0.000 1.078 172 D HN 0.296 nan 8.370 nan 0.000 0.487 173 F N -3.765 116.190 119.950 0.009 0.000 2.693 173 F HA 0.352 4.878 4.527 -0.003 0.000 0.309 173 F C 0.356 176.175 175.800 0.031 0.000 1.129 173 F CA -1.488 56.522 58.000 0.016 0.000 0.948 173 F CB 1.024 40.031 39.000 0.011 0.000 1.315 173 F HN -0.259 nan 8.300 nan 0.000 0.447 174 V N 1.092 121.171 119.914 0.275 0.000 2.535 174 V HA 0.180 4.299 4.120 -0.002 0.000 0.246 174 V C 0.140 176.366 176.094 0.220 0.000 1.045 174 V CA 1.645 64.054 62.300 0.182 0.000 1.058 174 V CB 0.485 32.379 31.823 0.117 0.000 0.689 174 V HN 0.855 nan 8.190 nan 0.000 0.461 175 V N -1.965 118.108 119.914 0.266 0.000 2.841 175 V HA 0.915 5.033 4.120 -0.002 0.000 0.310 175 V C 0.084 176.272 176.094 0.157 0.000 1.090 175 V CA -0.238 62.184 62.300 0.205 0.000 0.930 175 V CB 0.915 32.793 31.823 0.091 0.000 1.014 175 V HN 0.211 nan 8.190 nan 0.000 0.425 176 G N 1.944 110.812 108.800 0.113 0.000 2.467 176 G HA2 0.479 4.438 3.960 -0.002 0.000 0.257 176 G HA3 0.479 4.438 3.960 -0.002 0.000 0.257 176 G C 0.293 175.080 174.900 -0.188 0.000 1.227 176 G CA -0.544 44.460 45.100 -0.160 0.000 0.835 176 G HN 0.784 nan 8.290 nan 0.000 0.556 177 K N 0.463 120.679 120.400 -0.306 0.000 2.358 177 K HA 0.155 4.473 4.320 -0.002 0.000 0.200 177 K C -0.140 176.382 176.600 -0.130 0.000 1.030 177 K CA 0.151 56.327 56.287 -0.185 0.000 1.097 177 K CB 0.780 33.160 32.500 -0.200 0.000 0.862 177 K HN 0.818 nan 8.250 nan 0.000 0.534 178 D N -2.670 117.655 120.400 -0.125 0.000 2.665 178 D HA 0.103 4.742 4.640 -0.002 0.000 0.287 178 D C 0.666 176.943 176.300 -0.039 0.000 1.266 178 D CA -0.549 53.409 54.000 -0.069 0.000 0.830 178 D CB 0.350 41.111 40.800 -0.066 0.000 1.356 178 D HN -0.275 nan 8.370 nan 0.000 0.437 179 T N -0.223 114.322 114.554 -0.015 0.000 2.684 179 T HA -0.139 4.209 4.350 -0.002 0.000 0.267 179 T C 1.332 176.044 174.700 0.021 0.000 1.036 179 T CA 1.753 63.857 62.100 0.007 0.000 1.148 179 T CB -0.245 68.630 68.868 0.013 0.000 0.863 179 T HN 0.473 nan 8.240 nan 0.000 0.436 180 E N 1.041 121.250 120.200 0.015 0.000 2.077 180 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 180 E C 2.348 178.992 176.600 0.073 0.000 0.989 180 E CA 0.998 57.419 56.400 0.034 0.000 0.800 180 E CB -0.168 29.545 29.700 0.023 0.000 0.746 180 E HN 0.630 nan 8.360 nan 0.000 0.452 181 E N 0.795 121.026 120.200 0.053 0.000 2.110 181 E HA -0.169 4.179 4.350 -0.002 0.000 0.193 181 E C 1.898 178.634 176.600 0.228 0.000 0.988 181 E CA 0.844 57.328 56.400 0.140 0.000 0.804 181 E CB -0.123 29.413 29.700 -0.274 0.000 0.745 181 E HN 0.159 nan 8.360 nan 0.000 0.458 182 N N 0.752 119.516 118.700 0.106 0.000 2.104 182 N HA -0.135 4.604 4.740 -0.002 0.000 0.190 182 N C 1.767 177.352 175.510 0.124 0.000 1.024 182 N CA 1.017 54.137 53.050 0.117 0.000 0.853 182 N CB -0.068 38.456 38.487 0.061 0.000 1.008 182 N HN 0.134 nan 8.380 nan 0.000 0.424 183 I N 0.174 120.804 120.570 0.100 0.000 2.286 183 I HA -0.174 3.995 4.170 -0.002 0.000 0.245 183 I C 2.110 178.283 176.117 0.094 0.000 1.104 183 I CA 0.792 62.142 61.300 0.083 0.000 1.397 183 I CB -0.104 37.932 38.000 0.060 0.000 1.072 183 I HN 0.093 nan 8.210 nan 0.000 0.417 184 R N 0.332 120.900 120.500 0.112 0.000 2.073 184 R HA -0.198 4.141 4.340 -0.002 0.000 0.234 184 R C 2.281 178.613 176.300 0.052 0.000 1.134 184 R CA 1.373 57.520 56.100 0.079 0.000 0.952 184 R CB -0.548 29.813 30.300 0.101 0.000 0.850 184 R HN 0.208 nan 8.270 nan 0.000 0.433 185 L N 0.383 121.669 121.223 0.106 0.000 2.017 185 L HA -0.048 4.291 4.340 -0.002 0.000 0.208 185 L C 2.106 179.033 176.870 0.095 0.000 1.073 185 L CA 2.262 57.145 54.840 0.071 0.000 0.745 185 L CB -1.013 41.161 42.059 0.192 0.000 0.894 185 L HN 0.202 nan 8.230 nan 0.000 0.432 186 G N -1.366 107.501 108.800 0.112 0.000 2.404 186 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.215 186 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.215 186 G C 1.435 176.402 174.900 0.111 0.000 1.174 186 G CA 1.052 46.217 45.100 0.108 0.000 0.780 186 G HN 0.337 nan 8.290 nan 0.000 0.537 187 V N -0.080 119.901 119.914 0.111 0.000 2.426 187 V HA -0.037 4.081 4.120 -0.002 0.000 0.242 187 V C 2.850 179.083 176.094 0.233 0.000 1.036 187 V CA 1.168 63.559 62.300 0.151 0.000 1.044 187 V CB 0.228 32.139 31.823 0.147 0.000 0.688 187 V HN 0.228 nan 8.190 nan 0.000 0.462 188 V N 0.658 120.663 119.914 0.152 0.000 2.283 188 V HA -0.113 4.006 4.120 -0.002 0.000 0.239 188 V C 2.200 178.338 176.094 0.073 0.000 1.035 188 V CA 2.024 64.389 62.300 0.109 0.000 1.018 188 V CB -0.967 30.757 31.823 -0.164 0.000 0.658 188 V HN 0.503 nan 8.190 nan 0.000 0.459 189 N N 1.468 120.133 118.700 -0.058 0.000 2.104 189 N HA -0.129 4.610 4.740 -0.002 0.000 0.190 189 N C 1.836 177.269 175.510 -0.127 0.000 1.024 189 N CA 1.628 54.564 53.050 -0.191 0.000 0.853 189 N CB -0.895 37.472 38.487 -0.201 0.000 1.008 189 N HN 0.484 nan 8.380 nan 0.000 0.424 190 G N -0.083 108.777 108.800 0.100 0.000 2.446 190 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.217 190 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.217 190 G C 1.687 176.686 174.900 0.164 0.000 1.168 190 G CA 1.183 46.412 45.100 0.215 0.000 0.771 190 G HN 0.315 nan 8.290 nan 0.000 0.551 191 S N -0.192 115.589 115.700 0.134 0.000 2.383 191 S HA -0.083 4.385 4.470 -0.002 0.000 0.227 191 S C 2.514 177.156 174.600 0.070 0.000 1.026 191 S CA 1.032 59.280 58.200 0.079 0.000 0.981 191 S CB -0.185 63.020 63.200 0.008 0.000 0.818 191 S HN 0.194 nan 8.310 nan 0.000 0.472 192 V N 0.725 120.682 119.914 0.071 0.000 2.295 192 V HA -0.224 3.894 4.120 -0.002 0.000 0.246 192 V C 1.826 177.925 176.094 0.008 0.000 1.049 192 V CA 1.712 64.010 62.300 -0.003 0.000 1.024 192 V CB -0.890 30.866 31.823 -0.113 0.000 0.648 192 V HN 0.561 nan 8.190 nan 0.000 0.447 193 Y N 0.303 120.630 120.300 0.045 0.000 2.207 193 Y HA -0.255 4.293 4.550 -0.002 0.000 0.287 193 Y C 2.559 178.472 175.900 0.021 0.000 1.156 193 Y CA 1.002 59.119 58.100 0.028 0.000 1.182 193 Y CB -0.464 38.010 38.460 0.024 0.000 0.979 193 Y HN 0.251 nan 8.280 nan 0.000 0.521 194 A N 0.311 123.239 122.820 0.180 0.000 1.877 194 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 194 A C 2.176 179.798 177.584 0.063 0.000 1.186 194 A CA 1.604 53.698 52.037 0.094 0.000 0.620 194 A CB -1.052 17.982 19.000 0.056 0.000 0.822 194 A HN 0.467 nan 8.150 nan 0.000 0.443 195 L N -0.742 120.511 121.223 0.050 0.000 2.046 195 L HA -0.203 4.135 4.340 -0.002 0.000 0.208 195 L C 2.607 179.505 176.870 0.045 0.000 1.077 195 L CA 1.666 56.524 54.840 0.030 0.000 0.747 195 L CB -0.637 41.432 42.059 0.017 0.000 0.896 195 L HN 0.464 nan 8.230 nan 0.000 0.432 196 E N 0.030 120.273 120.200 0.071 0.000 2.085 196 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 196 E C 2.220 178.861 176.600 0.068 0.000 0.994 196 E CA 1.111 57.558 56.400 0.078 0.000 0.801 196 E CB -0.353 29.415 29.700 0.114 0.000 0.743 196 E HN 0.585 nan 8.360 nan 0.000 0.453 197 G N 1.312 110.156 108.800 0.074 0.000 2.421 197 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.216 197 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.216 197 G C 1.611 176.533 174.900 0.036 0.000 1.171 197 G CA 0.615 45.746 45.100 0.051 0.000 0.775 197 G HN 0.113 nan 8.290 nan 0.000 0.543 198 I N 0.471 121.060 120.570 0.032 0.000 2.226 198 I HA -0.140 4.029 4.170 -0.002 0.000 0.245 198 I C 2.661 178.791 176.117 0.021 0.000 1.100 198 I CA 0.825 62.137 61.300 0.021 0.000 1.374 198 I CB -0.166 37.841 38.000 0.011 0.000 1.057 198 I HN 0.152 nan 8.210 nan 0.000 0.413 199 I N 0.498 121.081 120.570 0.022 0.000 2.202 199 I HA -0.202 3.966 4.170 -0.002 0.000 0.242 199 I C 2.684 178.819 176.117 0.030 0.000 1.091 199 I CA 1.582 62.893 61.300 0.018 0.000 1.368 199 I CB -0.871 37.141 38.000 0.020 0.000 1.058 199 I HN 0.259 nan 8.210 nan 0.000 0.410 200 G N 0.628 109.449 108.800 0.034 0.000 2.440 200 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.218 200 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.218 200 G C 1.748 176.669 174.900 0.035 0.000 1.154 200 G CA 0.945 46.066 45.100 0.034 0.000 0.767 200 G HN 0.203 nan 8.290 nan 0.000 0.552 201 R N 0.454 120.975 120.500 0.035 0.000 2.090 201 R HA 0.187 4.526 4.340 -0.002 0.000 0.228 201 R C 2.489 178.827 176.300 0.062 0.000 1.110 201 R CA 0.800 56.922 56.100 0.036 0.000 0.973 201 R CB -0.623 29.694 30.300 0.029 0.000 0.869 201 R HN 0.429 nan 8.270 nan 0.000 0.440 202 I N 0.630 121.247 120.570 0.079 0.000 2.208 202 I HA -0.325 3.844 4.170 -0.002 0.000 0.245 202 I C 2.024 178.250 176.117 0.181 0.000 1.097 202 I CA 1.632 63.023 61.300 0.151 0.000 1.363 202 I CB -0.223 37.816 38.000 0.066 0.000 1.051 202 I HN 0.187 nan 8.210 nan 0.000 0.413 203 K N 0.500 120.959 120.400 0.097 0.000 2.147 203 K HA -0.184 4.135 4.320 -0.002 0.000 0.205 203 K C 1.943 178.581 176.600 0.063 0.000 1.049 203 K CA 1.271 57.608 56.287 0.084 0.000 0.936 203 K CB -0.131 32.399 32.500 0.051 0.000 0.722 203 K HN 0.382 nan 8.250 nan 0.000 0.446 204 E N 0.263 120.488 120.200 0.042 0.000 2.118 204 E HA -0.171 4.177 4.350 -0.002 0.000 0.195 204 E C 1.882 178.466 176.600 -0.026 0.000 0.992 204 E CA 1.179 57.584 56.400 0.009 0.000 0.804 204 E CB 0.118 29.819 29.700 0.003 0.000 0.741 204 E HN 0.066 nan 8.360 nan 0.000 0.458 205 V N -0.555 119.333 119.914 -0.043 0.000 2.575 205 V HA -0.129 3.990 4.120 -0.002 0.000 0.242 205 V C 1.137 177.046 176.094 -0.309 0.000 1.045 205 V CA 1.252 63.423 62.300 -0.216 0.000 1.065 205 V CB -0.150 31.472 31.823 -0.335 0.000 0.717 205 V HN 0.246 nan 8.190 nan 0.000 0.467 206 Y N 0.352 120.642 120.300 -0.018 0.000 2.458 206 Y HA 0.549 5.097 4.550 -0.003 0.000 0.256 206 Y C 1.343 177.237 175.900 -0.011 0.000 1.159 206 Y CA 0.406 58.495 58.100 -0.018 0.000 1.261 206 Y CB 0.382 38.825 38.460 -0.028 0.000 1.119 206 Y HN 0.332 nan 8.280 nan 0.000 0.524 207 G N 0.644 109.507 108.800 0.104 0.000 2.796 207 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.571 207 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.571 207 G C -1.047 173.897 174.900 0.073 0.000 1.370 207 G CA -0.639 44.502 45.100 0.069 0.000 0.856 207 G HN 0.132 nan 8.290 nan 0.000 0.538 208 D N -0.447 119.984 120.400 0.051 0.000 2.443 208 D HA 0.483 5.122 4.640 -0.002 0.000 0.239 208 D C 0.514 176.843 176.300 0.049 0.000 1.136 208 D CA 0.555 54.581 54.000 0.045 0.000 0.879 208 D CB 0.408 41.229 40.800 0.036 0.000 1.195 208 D HN 0.580 nan 8.370 nan 0.000 0.443 209 L N 4.186 125.433 121.223 0.040 0.000 2.445 209 L HA 0.421 4.760 4.340 -0.002 0.000 0.262 209 L C -2.217 174.676 176.870 0.038 0.000 0.974 209 L CA -1.908 52.954 54.840 0.036 0.000 0.822 209 L CB 2.586 44.644 42.059 -0.002 0.000 1.339 209 L HN 0.316 nan 8.230 nan 0.000 0.409 210 P HA 0.122 nan 4.420 nan 0.000 0.271 210 P C -0.928 176.398 177.300 0.043 0.000 1.216 210 P CA -0.184 62.963 63.100 0.078 0.000 0.776 210 P CB 1.356 33.144 31.700 0.147 0.000 0.881 211 V N 3.784 123.724 119.914 0.043 0.000 2.417 211 V HA 0.234 4.353 4.120 -0.002 0.000 0.291 211 V C 0.339 176.468 176.094 0.058 0.000 1.024 211 V CA -0.663 61.654 62.300 0.028 0.000 0.861 211 V CB 1.972 33.827 31.823 0.052 0.000 0.985 211 V HN 0.271 nan 8.190 nan 0.000 0.436 212 V N 6.078 125.998 119.914 0.010 0.000 2.435 212 V HA 0.482 4.600 4.120 -0.002 0.000 0.290 212 V C -0.356 175.739 176.094 0.002 0.000 1.030 212 V CA -0.637 61.664 62.300 0.002 0.000 0.881 212 V CB 1.684 33.489 31.823 -0.029 0.000 0.983 212 V HN 0.644 nan 8.190 nan 0.000 0.445 213 L N 4.690 125.921 121.223 0.013 0.000 2.307 213 L HA 0.861 5.200 4.340 -0.002 0.000 0.284 213 L C -0.096 176.729 176.870 -0.076 0.000 1.023 213 L CA 0.848 55.687 54.840 -0.002 0.000 0.810 213 L CB 1.816 43.857 42.059 -0.031 0.000 1.231 213 L HN 0.830 nan 8.230 nan 0.000 0.423 214 T N 2.611 117.122 114.554 -0.072 0.000 2.787 214 T HA 0.868 5.217 4.350 -0.002 0.000 0.297 214 T C -0.795 173.874 174.700 -0.052 0.000 1.221 214 T CA -0.062 61.948 62.100 -0.150 0.000 1.006 214 T CB 1.268 70.050 68.868 -0.142 0.000 1.328 214 T HN 1.371 nan 8.240 nan 0.000 0.509 215 G N -0.495 108.265 108.800 -0.066 0.000 2.525 215 G HA2 0.297 4.255 3.960 -0.002 0.000 0.685 215 G HA3 0.297 4.255 3.960 -0.002 0.000 0.685 215 G C 0.674 175.587 174.900 0.022 0.000 1.285 215 G CA 0.088 45.182 45.100 -0.011 0.000 0.849 215 G HN 1.264 nan 8.290 nan 0.000 0.653 216 G N -0.968 107.846 108.800 0.023 0.000 2.509 216 G HA2 0.086 4.045 3.960 -0.002 0.000 0.218 216 G HA3 0.086 4.045 3.960 -0.002 0.000 0.218 216 G C 1.146 176.084 174.900 0.064 0.000 1.124 216 G CA 1.496 46.609 45.100 0.022 0.000 0.776 216 G HN 0.738 nan 8.290 nan 0.000 0.547 217 Q N 0.174 120.047 119.800 0.122 0.000 2.198 217 Q HA 0.110 4.449 4.340 -0.002 0.000 0.209 217 Q C 2.204 178.337 176.000 0.223 0.000 0.848 217 Q CA 0.340 56.258 55.803 0.192 0.000 0.974 217 Q CB 0.740 29.679 28.738 0.335 0.000 1.115 217 Q HN 0.552 nan 8.270 nan 0.000 0.494 218 S N 0.152 115.965 115.700 0.188 0.000 2.446 218 S HA -0.003 4.466 4.470 -0.002 0.000 0.225 218 S C 1.760 176.440 174.600 0.134 0.000 1.016 218 S CA 0.315 58.640 58.200 0.208 0.000 0.943 218 S CB 0.078 63.427 63.200 0.249 0.000 0.786 218 S HN 0.161 nan 8.310 nan 0.000 0.508 219 K N 1.475 121.952 120.400 0.128 0.000 2.103 219 K HA -0.047 4.271 4.320 -0.002 0.000 0.207 219 K C 2.130 178.673 176.600 -0.095 0.000 1.048 219 K CA 1.667 57.950 56.287 -0.005 0.000 0.930 219 K CB -0.621 31.905 32.500 0.044 0.000 0.716 219 K HN 0.739 nan 8.250 nan 0.000 0.444 220 I N -1.155 119.365 120.570 -0.083 0.000 2.454 220 I HA -0.159 4.010 4.170 -0.002 0.000 0.254 220 I C 1.630 177.634 176.117 -0.187 0.000 1.156 220 I CA 1.099 62.308 61.300 -0.152 0.000 1.433 220 I CB -0.335 37.538 38.000 -0.212 0.000 1.082 220 I HN -0.161 nan 8.210 nan 0.000 0.432 221 V N -2.408 117.412 119.914 -0.157 0.000 3.276 221 V HA 0.235 4.354 4.120 -0.002 0.000 0.319 221 V C 2.009 178.043 176.094 -0.101 0.000 1.427 221 V CA -0.123 62.099 62.300 -0.130 0.000 1.102 221 V CB -0.312 31.469 31.823 -0.070 0.000 1.020 221 V HN 0.312 nan 8.190 nan 0.000 0.456 222 K N 1.313 121.615 120.400 -0.163 0.000 2.074 222 K HA -0.237 4.082 4.320 -0.002 0.000 0.209 222 K C 1.392 177.958 176.600 -0.057 0.000 1.048 222 K CA 2.377 58.515 56.287 -0.249 0.000 0.926 222 K CB -0.082 32.105 32.500 -0.521 0.000 0.713 222 K HN 0.508 nan 8.250 nan 0.000 0.444 223 D N -0.252 120.104 120.400 -0.073 0.000 2.349 223 D HA -0.024 4.615 4.640 -0.002 0.000 0.224 223 D C 1.312 177.595 176.300 -0.027 0.000 1.029 223 D CA 0.752 54.732 54.000 -0.033 0.000 0.879 223 D CB 0.244 41.005 40.800 -0.065 0.000 0.906 223 D HN 0.393 nan 8.370 nan 0.000 0.528 224 M N -0.380 119.199 119.600 -0.036 0.000 2.421 224 M HA 0.214 4.692 4.480 -0.002 0.000 0.258 224 M C 0.667 176.954 176.300 -0.021 0.000 1.122 224 M CA 0.032 55.299 55.300 -0.055 0.000 1.078 224 M CB 1.622 34.160 32.600 -0.105 0.000 1.380 224 M HN -0.145 nan 8.290 nan 0.000 0.499 225 I N 1.241 121.836 120.570 0.041 0.000 2.404 225 I HA 0.296 4.465 4.170 -0.002 0.000 0.293 225 I C -0.368 175.858 176.117 0.182 0.000 0.992 225 I CA -0.819 60.530 61.300 0.081 0.000 1.149 225 I CB 0.915 38.957 38.000 0.070 0.000 1.315 225 I HN -0.137 nan 8.210 nan 0.000 0.446 226 K N 7.079 127.546 120.400 0.110 0.000 2.412 226 K HA 0.194 4.513 4.320 -0.002 0.000 0.281 226 K C -0.615 176.078 176.600 0.155 0.000 1.027 226 K CA 0.196 56.527 56.287 0.074 0.000 0.989 226 K CB 0.203 32.719 32.500 0.028 0.000 0.935 226 K HN 0.706 nan 8.250 nan 0.000 0.475 227 H N -0.210 118.868 119.070 0.014 0.000 3.085 227 H HA 0.254 4.808 4.556 -0.002 0.000 0.356 227 H C -0.424 174.920 175.328 0.026 0.000 1.178 227 H CA -0.577 55.486 56.048 0.026 0.000 1.214 227 H CB 0.965 30.758 29.762 0.052 0.000 1.881 227 H HN 0.313 nan 8.280 nan 0.000 0.538 228 E N 1.694 121.930 120.200 0.060 0.000 2.230 228 E HA 0.302 4.651 4.350 -0.002 0.000 0.192 228 E C 0.093 176.731 176.600 0.064 0.000 0.987 228 E CA 0.751 57.158 56.400 0.013 0.000 0.841 228 E CB 0.555 30.273 29.700 0.030 0.000 0.783 228 E HN 0.496 nan 8.360 nan 0.000 0.481 229 I N -0.090 120.572 120.570 0.154 0.000 2.619 229 I HA 0.265 4.434 4.170 -0.002 0.000 0.292 229 I C -1.343 174.950 176.117 0.293 0.000 1.100 229 I CA -1.065 60.311 61.300 0.127 0.000 1.043 229 I CB 2.152 40.048 38.000 -0.173 0.000 1.239 229 I HN -0.166 nan 8.210 nan 0.000 0.420 230 F N 5.799 125.826 119.950 0.128 0.000 2.427 230 F HA 0.519 5.044 4.527 -0.003 0.000 0.348 230 F C -0.776 175.044 175.800 0.033 0.000 1.125 230 F CA -0.465 57.556 58.000 0.033 0.000 0.989 230 F CB 0.920 39.945 39.000 0.042 0.000 1.165 230 F HN 0.321 nan 8.300 nan 0.000 0.442 231 D N 5.192 125.295 120.400 -0.494 0.000 2.330 231 D HA 0.148 4.786 4.640 -0.002 0.000 0.249 231 D C 0.433 176.461 176.300 -0.455 0.000 1.306 231 D CA -0.077 53.724 54.000 -0.331 0.000 0.956 231 D CB 0.855 41.639 40.800 -0.027 0.000 1.261 231 D HN 0.740 nan 8.370 nan 0.000 0.544 232 E N 0.936 120.778 120.200 -0.597 0.000 2.265 232 E HA -0.115 4.234 4.350 -0.002 0.000 0.196 232 E C 0.235 176.679 176.600 -0.261 0.000 0.996 232 E CA 0.754 56.891 56.400 -0.439 0.000 0.832 232 E CB 0.435 29.932 29.700 -0.338 0.000 0.756 232 E HN 0.377 nan 8.360 nan 0.000 0.491 233 D N 0.009 120.273 120.400 -0.227 0.000 2.342 233 D HA -0.000 4.638 4.640 -0.002 0.000 0.221 233 D C 1.466 177.631 176.300 -0.224 0.000 1.101 233 D CA -0.059 53.776 54.000 -0.276 0.000 0.837 233 D CB 0.338 40.938 40.800 -0.332 0.000 0.938 233 D HN 0.082 nan 8.370 nan 0.000 0.508 234 L N 0.856 122.010 121.223 -0.116 0.000 1.990 234 L HA -0.221 4.118 4.340 -0.002 0.000 0.213 234 L C 2.093 178.951 176.870 -0.020 0.000 1.072 234 L CA 1.855 56.692 54.840 -0.006 0.000 0.755 234 L CB -0.856 41.225 42.059 0.038 0.000 0.889 234 L HN -0.041 nan 8.230 nan 0.000 0.432 235 T N -0.139 114.376 114.554 -0.065 0.000 2.708 235 T HA -0.150 4.199 4.350 -0.002 0.000 0.266 235 T C 1.969 176.622 174.700 -0.079 0.000 1.037 235 T CA 1.605 63.672 62.100 -0.055 0.000 1.146 235 T CB -0.261 68.564 68.868 -0.072 0.000 0.865 235 T HN 0.171 nan 8.240 nan 0.000 0.435 236 I N 1.411 121.875 120.570 -0.177 0.000 2.286 236 I HA -0.105 4.063 4.170 -0.002 0.000 0.248 236 I C 2.295 178.296 176.117 -0.193 0.000 1.115 236 I CA 1.408 62.571 61.300 -0.228 0.000 1.392 236 I CB -0.873 36.886 38.000 -0.402 0.000 1.065 236 I HN 0.314 nan 8.210 nan 0.000 0.418 237 K N 0.531 120.781 120.400 -0.250 0.000 2.063 237 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 237 K C 2.149 178.857 176.600 0.181 0.000 1.048 237 K CA 1.569 57.866 56.287 0.016 0.000 0.928 237 K CB -0.547 32.018 32.500 0.108 0.000 0.713 237 K HN 0.433 nan 8.250 nan 0.000 0.442 238 G N 0.791 109.694 108.800 0.172 0.000 2.418 238 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.217 238 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.217 238 G C 1.571 176.583 174.900 0.187 0.000 1.158 238 G CA 0.666 45.900 45.100 0.224 0.000 0.771 238 G HN 0.096 nan 8.290 nan 0.000 0.545 239 V N -0.076 119.899 119.914 0.101 0.000 2.295 239 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 239 V C 2.264 178.436 176.094 0.131 0.000 1.049 239 V CA 1.919 64.264 62.300 0.075 0.000 1.024 239 V CB -0.745 31.095 31.823 0.028 0.000 0.648 239 V HN 0.498 nan 8.190 nan 0.000 0.447 240 Y N 0.499 120.850 120.300 0.085 0.000 2.097 240 Y HA -0.294 4.255 4.550 -0.002 0.000 0.282 240 Y C 2.807 178.715 175.900 0.014 0.000 1.152 240 Y CA 2.257 60.424 58.100 0.113 0.000 1.136 240 Y CB -0.390 38.110 38.460 0.067 0.000 0.975 240 Y HN 0.341 nan 8.280 nan 0.000 0.498 241 H N -1.231 117.956 119.070 0.195 0.000 2.321 241 H HA -0.206 4.349 4.556 -0.002 0.000 0.300 241 H C 2.185 177.483 175.328 -0.051 0.000 1.087 241 H CA 1.847 57.932 56.048 0.062 0.000 1.319 241 H CB -1.103 28.748 29.762 0.149 0.000 1.379 241 H HN 0.499 nan 8.280 nan 0.000 0.501 242 F N 0.994 120.942 119.950 -0.004 0.000 2.126 242 F HA -0.226 4.300 4.527 -0.002 0.000 0.299 242 F C 2.372 178.016 175.800 -0.260 0.000 1.096 242 F CA 1.382 59.332 58.000 -0.083 0.000 1.255 242 F CB -0.402 38.567 39.000 -0.051 0.000 0.997 242 F HN 0.080 nan 8.300 nan 0.000 0.479 243 C N -0.948 118.189 119.300 -0.271 0.000 2.504 243 C HA 0.092 4.551 4.460 -0.002 0.000 0.279 243 C C 1.612 175.901 174.990 -1.168 0.000 1.358 243 C CA 0.281 58.817 59.018 -0.804 0.000 1.747 243 C CB -1.159 25.824 27.740 -1.261 0.000 2.037 243 C HN 0.464 nan 8.230 nan 0.000 0.503 244 F N 0.290 119.930 119.950 -0.517 0.000 2.838 244 F HA 0.359 4.885 4.527 -0.002 0.000 0.329 244 F C 1.434 176.856 175.800 -0.630 0.000 1.116 244 F CA -0.516 57.049 58.000 -0.726 0.000 1.155 244 F CB -0.943 37.277 39.000 -1.300 0.000 1.106 244 F HN 0.108 nan 8.300 nan 0.000 0.538 245 G N 0.000 108.608 108.800 -0.320 0.000 5.446 245 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 245 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 245 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925