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 12gs_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.128 177.300 -0.287 0.000 1.155 2 P CA 0.000 62.923 63.100 -0.294 0.000 0.800 2 P CB 0.000 31.610 31.700 -0.151 0.000 0.726 3 Y N -0.360 119.922 120.300 -0.030 0.000 2.377 3 Y HA 0.671 5.225 4.550 0.007 0.000 0.339 3 Y C 0.216 176.028 175.900 -0.147 0.000 1.011 3 Y CA -0.253 57.755 58.100 -0.154 0.000 1.093 3 Y CB 2.176 40.663 38.460 0.046 0.000 1.201 3 Y HN 0.091 nan 8.280 nan 0.000 0.455 4 T N 2.870 117.272 114.554 -0.253 0.000 2.928 4 T HA 0.463 4.818 4.350 0.007 0.000 0.296 4 T C -1.148 173.416 174.700 -0.228 0.000 1.000 4 T CA -0.729 61.296 62.100 -0.125 0.000 0.989 4 T CB 1.183 69.981 68.868 -0.117 0.000 1.005 4 T HN 0.523 nan 8.240 nan 0.000 0.442 5 V N 2.570 122.533 119.914 0.083 0.000 2.417 5 V HA 0.837 4.961 4.120 0.007 0.000 0.291 5 V C -0.777 175.395 176.094 0.131 0.000 1.024 5 V CA -0.545 61.848 62.300 0.154 0.000 0.861 5 V CB 1.329 33.291 31.823 0.232 0.000 0.985 5 V HN 0.650 nan 8.190 nan 0.000 0.436 6 V N 7.765 127.733 119.914 0.091 0.000 2.347 6 V HA 0.649 4.773 4.120 0.007 0.000 0.280 6 V C -0.524 175.644 176.094 0.124 0.000 1.021 6 V CA -0.269 62.078 62.300 0.078 0.000 0.847 6 V CB 0.770 32.620 31.823 0.045 0.000 0.990 6 V HN 0.982 nan 8.190 nan 0.000 0.444 7 Y N 4.280 124.505 120.300 -0.125 0.000 2.750 7 Y HA 0.606 5.160 4.550 0.007 0.000 0.335 7 Y C -0.876 174.854 175.900 -0.283 0.000 1.252 7 Y CA -1.975 55.987 58.100 -0.229 0.000 1.064 7 Y CB 1.423 39.863 38.460 -0.033 0.000 1.321 7 Y HN 0.479 nan 8.280 nan 0.000 0.451 8 F N 3.789 123.391 119.950 -0.579 0.000 2.403 8 F HA 0.380 4.911 4.527 0.007 0.000 0.320 8 F C -1.658 173.954 175.800 -0.313 0.000 1.176 8 F CA -1.798 55.921 58.000 -0.469 0.000 1.206 8 F CB 0.107 38.735 39.000 -0.621 0.000 1.235 8 F HN 0.181 nan 8.300 nan 0.000 0.565 9 P HA 0.130 nan 4.420 nan 0.000 0.230 9 P C -0.951 176.361 177.300 0.020 0.000 1.791 9 P CA 0.295 63.419 63.100 0.041 0.000 1.020 9 P CB -0.188 31.536 31.700 0.040 0.000 1.977 10 V N -0.660 119.275 119.914 0.034 0.000 3.206 10 V HA 0.478 4.602 4.120 0.007 0.000 0.305 10 V C 1.158 177.376 176.094 0.206 0.000 1.257 10 V CA -1.137 61.198 62.300 0.059 0.000 1.057 10 V CB 2.404 34.234 31.823 0.013 0.000 1.075 10 V HN -0.031 nan 8.190 nan 0.000 0.443 11 R N 1.075 121.665 120.500 0.149 0.000 2.052 11 R HA 0.308 4.652 4.340 0.007 0.000 0.224 11 R C 1.773 178.248 176.300 0.291 0.000 1.149 11 R CA 1.275 57.475 56.100 0.166 0.000 0.962 11 R CB -0.790 29.510 30.300 -0.001 0.000 0.856 11 R HN 1.384 nan 8.270 nan 0.000 0.433 12 G N 1.454 110.418 108.800 0.272 0.000 2.672 12 G HA2 -0.417 3.547 3.960 0.007 0.000 0.356 12 G HA3 -0.417 3.547 3.960 0.007 0.000 0.356 12 G C 0.533 175.559 174.900 0.210 0.000 1.312 12 G CA 1.018 46.309 45.100 0.318 0.000 0.980 12 G HN 0.398 nan 8.290 nan 0.000 0.540 13 R N -0.816 119.792 120.500 0.181 0.000 2.328 13 R HA 0.223 4.567 4.340 0.007 0.000 0.200 13 R C 1.754 177.933 176.300 -0.201 0.000 0.983 13 R CA 0.571 56.664 56.100 -0.012 0.000 1.062 13 R CB -0.388 29.910 30.300 -0.002 0.000 0.956 13 R HN 0.374 nan 8.270 nan 0.000 0.479 14 C N -1.151 118.000 119.300 -0.247 0.000 3.065 14 C HA 0.295 4.760 4.460 0.007 0.000 0.285 14 C C 2.430 177.382 174.990 -0.063 0.000 1.257 14 C CA -0.132 58.721 59.018 -0.274 0.000 1.691 14 C CB 0.139 27.628 27.740 -0.418 0.000 2.089 14 C HN 0.568 nan 8.230 nan 0.000 0.630 15 A N 1.306 124.160 122.820 0.057 0.000 1.883 15 A HA -0.045 4.279 4.320 0.007 0.000 0.217 15 A C 2.353 180.004 177.584 0.111 0.000 1.186 15 A CA 2.288 54.432 52.037 0.179 0.000 0.624 15 A CB -0.928 18.199 19.000 0.212 0.000 0.822 15 A HN 0.556 nan 8.150 nan 0.000 0.444 16 A N 0.221 123.060 122.820 0.031 0.000 1.877 16 A HA -0.030 4.294 4.320 0.007 0.000 0.216 16 A C 2.152 179.645 177.584 -0.152 0.000 1.186 16 A CA 1.863 53.901 52.037 0.001 0.000 0.620 16 A CB -0.902 18.108 19.000 0.018 0.000 0.822 16 A HN 1.100 nan 8.150 nan 0.000 0.443 17 L N -1.981 119.096 121.223 -0.243 0.000 2.201 17 L HA 0.013 4.357 4.340 0.007 0.000 0.212 17 L C 2.174 178.690 176.870 -0.590 0.000 1.105 17 L CA 1.984 56.566 54.840 -0.430 0.000 0.775 17 L CB -0.644 41.127 42.059 -0.479 0.000 0.913 17 L HN 0.175 nan 8.230 nan 0.000 0.440 18 R N -0.305 119.913 120.500 -0.471 0.000 2.075 18 R HA 0.054 4.398 4.340 0.007 0.000 0.232 18 R C 2.315 178.128 176.300 -0.811 0.000 1.126 18 R CA 1.842 57.556 56.100 -0.644 0.000 0.963 18 R CB -0.423 29.853 30.300 -0.039 0.000 0.858 18 R HN 0.396 nan 8.270 nan 0.000 0.435 19 M N 0.420 119.733 119.600 -0.478 0.000 2.117 19 M HA -0.186 4.298 4.480 0.007 0.000 0.262 19 M C 2.344 178.218 176.300 -0.711 0.000 1.065 19 M CA 1.491 56.529 55.300 -0.437 0.000 1.114 19 M CB -0.315 32.270 32.600 -0.025 0.000 1.361 19 M HN 0.236 nan 8.290 nan 0.000 0.408 20 L N 0.635 121.258 121.223 -1.001 0.000 1.989 20 L HA -0.249 4.096 4.340 0.007 0.000 0.211 20 L C 2.261 178.630 176.870 -0.834 0.000 1.071 20 L CA 1.535 55.509 54.840 -1.443 0.000 0.749 20 L CB -0.241 41.183 42.059 -1.059 0.000 0.890 20 L HN 0.254 nan 8.230 nan 0.000 0.431 21 L N -0.378 120.388 121.223 -0.762 0.000 2.046 21 L HA -0.214 4.130 4.340 0.007 0.000 0.208 21 L C 2.819 179.510 176.870 -0.298 0.000 1.077 21 L CA 1.253 55.744 54.840 -0.581 0.000 0.747 21 L CB -0.827 40.646 42.059 -0.976 0.000 0.896 21 L HN 0.385 nan 8.230 nan 0.000 0.432 22 A N -0.209 122.381 122.820 -0.383 0.000 1.877 22 A HA -0.285 4.039 4.320 0.007 0.000 0.216 22 A C 2.001 179.529 177.584 -0.093 0.000 1.186 22 A CA 2.126 54.085 52.037 -0.129 0.000 0.620 22 A CB -0.707 18.011 19.000 -0.471 0.000 0.822 22 A HN 0.410 nan 8.150 nan 0.000 0.443 23 D N -1.035 119.262 120.400 -0.171 0.000 2.178 23 D HA -0.112 4.532 4.640 0.007 0.000 0.201 23 D C 1.764 178.056 176.300 -0.013 0.000 0.980 23 D CA 0.981 54.962 54.000 -0.033 0.000 0.842 23 D CB -0.014 40.834 40.800 0.081 0.000 0.948 23 D HN 0.297 nan 8.370 nan 0.000 0.472 24 Q N -0.669 119.082 119.800 -0.082 0.000 2.403 24 Q HA 0.196 4.541 4.340 0.007 0.000 0.203 24 Q C 1.254 177.261 176.000 0.011 0.000 0.932 24 Q CA 0.680 56.464 55.803 -0.033 0.000 0.945 24 Q CB 0.493 29.183 28.738 -0.080 0.000 1.045 24 Q HN 0.387 nan 8.270 nan 0.000 0.511 25 G N 1.249 110.066 108.800 0.029 0.000 2.160 25 G HA2 -0.229 3.735 3.960 0.007 0.000 0.251 25 G HA3 -0.229 3.735 3.960 0.007 0.000 0.251 25 G C 0.054 175.016 174.900 0.103 0.000 1.008 25 G CA 0.069 45.208 45.100 0.065 0.000 0.724 25 G HN 0.204 nan 8.290 nan 0.000 0.514 26 Q N 0.088 119.972 119.800 0.140 0.000 2.227 26 Q HA 0.629 4.973 4.340 0.007 0.000 0.245 26 Q C 0.153 176.378 176.000 0.374 0.000 0.926 26 Q CA -0.109 55.839 55.803 0.241 0.000 0.895 26 Q CB 1.654 30.558 28.738 0.275 0.000 1.230 26 Q HN 0.290 nan 8.270 nan 0.000 0.450 27 S N 1.486 117.393 115.700 0.346 0.000 2.549 27 S HA 0.742 5.216 4.470 0.007 0.000 0.297 27 S C -0.780 174.114 174.600 0.490 0.000 1.115 27 S CA -0.785 57.594 58.200 0.298 0.000 1.059 27 S CB 0.758 64.020 63.200 0.104 0.000 1.046 27 S HN 0.596 nan 8.310 nan 0.000 0.506 28 W N 1.387 122.749 121.300 0.103 0.000 3.074 28 W HA 0.766 5.430 4.660 0.007 0.000 0.332 28 W C -1.520 175.035 176.519 0.060 0.000 1.253 28 W CA -1.073 56.342 57.345 0.115 0.000 1.180 28 W CB 0.667 30.220 29.460 0.156 0.000 1.445 28 W HN 0.512 nan 8.180 nan 0.000 0.573 29 K N 1.520 122.028 120.400 0.179 0.000 2.164 29 K HA 0.391 4.715 4.320 0.007 0.000 0.258 29 K C -0.725 175.967 176.600 0.153 0.000 0.951 29 K CA -0.201 56.105 56.287 0.032 0.000 0.844 29 K CB 1.540 34.055 32.500 0.026 0.000 1.099 29 K HN 0.423 nan 8.250 nan 0.000 0.435 30 E N 3.111 123.355 120.200 0.074 0.000 2.156 30 E HA 0.162 4.516 4.350 0.007 0.000 0.279 30 E C -0.821 175.837 176.600 0.097 0.000 0.965 30 E CA -0.511 55.986 56.400 0.162 0.000 0.789 30 E CB 1.608 31.403 29.700 0.159 0.000 1.098 30 E HN 0.528 nan 8.360 nan 0.000 0.397 31 E N 2.487 122.748 120.200 0.101 0.000 2.101 31 E HA 0.225 4.580 4.350 0.007 0.000 0.260 31 E C -0.601 176.035 176.600 0.061 0.000 0.897 31 E CA -0.596 55.841 56.400 0.062 0.000 0.744 31 E CB 1.738 31.465 29.700 0.045 0.000 1.140 31 E HN 0.177 nan 8.360 nan 0.000 0.419 32 V N 3.515 123.461 119.914 0.053 0.000 2.488 32 V HA 0.123 4.247 4.120 0.007 0.000 0.277 32 V C 0.409 176.511 176.094 0.013 0.000 1.046 32 V CA -0.479 61.845 62.300 0.040 0.000 0.986 32 V CB 1.271 33.124 31.823 0.051 0.000 0.989 32 V HN 0.293 nan 8.190 nan 0.000 0.475 33 V N 5.000 124.884 119.914 -0.049 0.000 2.370 33 V HA 0.388 4.512 4.120 0.007 0.000 0.283 33 V C 0.584 176.709 176.094 0.052 0.000 1.023 33 V CA -0.468 61.804 62.300 -0.046 0.000 0.857 33 V CB 1.833 33.521 31.823 -0.225 0.000 0.985 33 V HN 1.042 nan 8.190 nan 0.000 0.443 34 T N 1.584 116.214 114.554 0.126 0.000 2.899 34 T HA 0.284 4.638 4.350 0.007 0.000 0.284 34 T C 1.217 176.073 174.700 0.261 0.000 1.004 34 T CA -0.102 62.098 62.100 0.166 0.000 1.043 34 T CB 1.763 70.697 68.868 0.111 0.000 1.013 34 T HN 0.308 nan 8.240 nan 0.000 0.518 35 V N 1.449 121.493 119.914 0.216 0.000 2.469 35 V HA -0.166 3.958 4.120 0.007 0.000 0.251 35 V C 2.253 178.486 176.094 0.232 0.000 1.064 35 V CA 2.270 64.698 62.300 0.214 0.000 1.066 35 V CB -0.926 30.942 31.823 0.074 0.000 0.667 35 V HN 0.981 nan 8.190 nan 0.000 0.461 36 E N -0.235 120.064 120.200 0.165 0.000 2.028 36 E HA -0.142 4.212 4.350 0.007 0.000 0.191 36 E C 2.254 178.945 176.600 0.152 0.000 0.988 36 E CA 1.879 58.357 56.400 0.130 0.000 0.799 36 E CB -0.628 29.123 29.700 0.086 0.000 0.755 36 E HN 0.596 nan 8.360 nan 0.000 0.447 37 T N 0.665 115.321 114.554 0.169 0.000 2.720 37 T HA -0.209 4.146 4.350 0.007 0.000 0.268 37 T C 1.257 176.091 174.700 0.224 0.000 1.037 37 T CA 1.152 63.349 62.100 0.162 0.000 1.144 37 T CB -0.375 68.586 68.868 0.156 0.000 0.864 37 T HN 0.380 nan 8.240 nan 0.000 0.444 38 W N 1.772 123.137 121.300 0.108 0.000 2.354 38 W HA -0.140 4.523 4.660 0.004 0.000 0.315 38 W C 2.024 178.603 176.519 0.099 0.000 1.206 38 W CA 1.119 58.549 57.345 0.141 0.000 1.290 38 W CB -0.273 29.376 29.460 0.315 0.000 1.152 38 W HN 0.329 nan 8.180 nan 0.000 0.489 39 Q N 0.051 119.988 119.800 0.228 0.000 2.443 39 Q HA -0.229 4.116 4.340 0.007 0.000 0.213 39 Q C 2.040 178.034 176.000 -0.011 0.000 0.982 39 Q CA 1.165 57.014 55.803 0.077 0.000 0.894 39 Q CB -0.280 28.525 28.738 0.111 0.000 0.947 39 Q HN 0.349 nan 8.270 nan 0.000 0.480 40 E N -0.360 119.834 120.200 -0.010 0.000 2.106 40 E HA -0.165 4.189 4.350 0.007 0.000 0.192 40 E C 1.321 177.865 176.600 -0.094 0.000 0.984 40 E CA 1.348 57.729 56.400 -0.033 0.000 0.806 40 E CB 0.121 29.815 29.700 -0.010 0.000 0.750 40 E HN 0.444 nan 8.360 nan 0.000 0.458 41 G N 0.323 109.010 108.800 -0.188 0.000 2.279 41 G HA2 -0.380 3.584 3.960 0.007 0.000 0.223 41 G HA3 -0.380 3.584 3.960 0.007 0.000 0.223 41 G C 1.243 175.997 174.900 -0.243 0.000 1.015 41 G CA 1.231 46.178 45.100 -0.255 0.000 0.621 41 G HN 0.461 nan 8.290 nan 0.000 0.506 42 S N 0.272 115.877 115.700 -0.157 0.000 2.359 42 S HA 0.024 4.499 4.470 0.007 0.000 0.224 42 S C 2.300 176.824 174.600 -0.126 0.000 1.035 42 S CA 1.829 59.961 58.200 -0.114 0.000 1.018 42 S CB -0.241 62.923 63.200 -0.061 0.000 0.876 42 S HN 0.720 nan 8.310 nan 0.000 0.448 43 L N 1.253 122.395 121.223 -0.135 0.000 2.005 43 L HA -0.079 4.265 4.340 0.007 0.000 0.207 43 L C 2.818 179.574 176.870 -0.189 0.000 1.072 43 L CA 2.161 56.956 54.840 -0.075 0.000 0.744 43 L CB -0.718 41.378 42.059 0.061 0.000 0.895 43 L HN 0.477 nan 8.230 nan 0.000 0.433 44 K N 0.013 120.047 120.400 -0.609 0.000 2.074 44 K HA -0.228 4.096 4.320 0.007 0.000 0.209 44 K C 1.854 178.280 176.600 -0.291 0.000 1.048 44 K CA 1.646 57.481 56.287 -0.754 0.000 0.926 44 K CB -0.100 31.640 32.500 -1.266 0.000 0.713 44 K HN 0.407 nan 8.250 nan 0.000 0.444 45 A N 0.745 123.419 122.820 -0.243 0.000 2.067 45 A HA -0.112 4.213 4.320 0.007 0.000 0.219 45 A C 1.982 179.501 177.584 -0.108 0.000 1.158 45 A CA 1.905 53.854 52.037 -0.147 0.000 0.661 45 A CB -0.437 18.488 19.000 -0.125 0.000 0.801 45 A HN 0.568 nan 8.150 nan 0.000 0.452 46 S N -1.896 113.753 115.700 -0.086 0.000 2.528 46 S HA 0.057 4.532 4.470 0.007 0.000 0.219 46 S C 0.591 175.162 174.600 -0.048 0.000 0.985 46 S CA 0.078 58.252 58.200 -0.043 0.000 0.914 46 S CB -0.967 62.235 63.200 0.003 0.000 0.776 46 S HN 0.413 nan 8.310 nan 0.000 0.526 47 C N 2.604 121.859 119.300 -0.075 0.000 2.514 47 C HA 0.393 4.857 4.460 0.007 0.000 0.392 47 C C 1.864 176.546 174.990 -0.513 0.000 1.294 47 C CA -0.758 58.112 59.018 -0.246 0.000 1.957 47 C CB 0.096 27.868 27.740 0.053 0.000 2.541 47 C HN 0.615 nan 8.230 nan 0.000 0.569 48 L N 3.507 124.091 121.223 -1.065 0.000 1.997 48 L HA -0.187 4.157 4.340 0.007 0.000 0.216 48 L C 1.302 177.758 176.870 -0.690 0.000 1.074 48 L CA 2.346 56.669 54.840 -0.863 0.000 0.763 48 L CB -0.572 40.838 42.059 -1.082 0.000 0.890 48 L HN 0.797 nan 8.230 nan 0.000 0.434 49 Y N -0.432 119.713 120.300 -0.259 0.000 2.658 49 Y HA 0.475 5.028 4.550 0.004 0.000 0.276 49 Y C 1.580 177.475 175.900 -0.007 0.000 1.167 49 Y CA -0.193 57.858 58.100 -0.083 0.000 1.230 49 Y CB -0.225 38.221 38.460 -0.024 0.000 1.144 49 Y HN 0.255 nan 8.280 nan 0.000 0.529 50 G N 0.594 109.433 108.800 0.065 0.000 2.225 50 G HA2 -0.260 3.705 3.960 0.007 0.000 0.267 50 G HA3 -0.260 3.705 3.960 0.007 0.000 0.267 50 G C -0.022 175.114 174.900 0.393 0.000 1.024 50 G CA 0.378 45.566 45.100 0.146 0.000 0.784 50 G HN 0.436 nan 8.290 nan 0.000 0.507 51 Q N -1.664 118.387 119.800 0.417 0.000 2.615 51 Q HA 0.782 5.126 4.340 0.007 0.000 0.298 51 Q C -0.313 175.939 176.000 0.420 0.000 1.023 51 Q CA -1.033 55.056 55.803 0.476 0.000 0.768 51 Q CB 1.818 30.745 28.738 0.314 0.000 1.500 51 Q HN 0.217 nan 8.270 nan 0.000 0.441 52 L N 1.314 122.689 121.223 0.254 0.000 2.303 52 L HA 0.635 4.979 4.340 0.007 0.000 0.266 52 L C -2.180 174.870 176.870 0.299 0.000 1.011 52 L CA -2.082 52.890 54.840 0.219 0.000 0.818 52 L CB 1.584 43.584 42.059 -0.099 0.000 1.326 52 L HN 0.457 nan 8.230 nan 0.000 0.435 53 P HA 0.144 nan 4.420 nan 0.000 0.274 53 P C -1.521 175.859 177.300 0.132 0.000 1.237 53 P CA -0.415 62.739 63.100 0.090 0.000 0.793 53 P CB 1.226 32.788 31.700 -0.229 0.000 0.977 54 K N 1.311 121.757 120.400 0.077 0.000 2.316 54 K HA 0.542 4.866 4.320 0.007 0.000 0.251 54 K C -1.887 174.690 176.600 -0.038 0.000 0.934 54 K CA -0.707 55.522 56.287 -0.097 0.000 0.802 54 K CB 1.140 33.632 32.500 -0.014 0.000 1.171 54 K HN 0.357 nan 8.250 nan 0.000 0.426 55 F N 2.256 122.021 119.950 -0.309 0.000 2.565 55 F HA 0.370 4.901 4.527 0.006 0.000 0.313 55 F C -1.297 174.399 175.800 -0.173 0.000 1.091 55 F CA -0.371 57.513 58.000 -0.195 0.000 0.915 55 F CB 2.307 41.189 39.000 -0.196 0.000 1.208 55 F HN 0.526 nan 8.300 nan 0.000 0.453 56 Q N 3.800 123.180 119.800 -0.701 0.000 2.321 56 Q HA 0.297 4.641 4.340 0.007 0.000 0.270 56 Q C -1.874 173.853 176.000 -0.455 0.000 1.032 56 Q CA -0.892 54.658 55.803 -0.422 0.000 0.784 56 Q CB 2.315 30.899 28.738 -0.258 0.000 1.264 56 Q HN 0.477 nan 8.270 nan 0.000 0.448 57 D N 2.169 122.488 120.400 -0.135 0.000 2.420 57 D HA 0.393 5.037 4.640 0.007 0.000 0.255 57 D C 0.572 176.873 176.300 0.002 0.000 1.185 57 D CA 0.589 54.629 54.000 0.067 0.000 0.904 57 D CB 0.743 41.773 40.800 0.382 0.000 1.102 57 D HN 0.717 nan 8.370 nan 0.000 0.534 58 G N 4.748 113.513 108.800 -0.058 0.000 2.583 58 G HA2 -0.330 3.634 3.960 0.007 0.000 0.292 58 G HA3 -0.330 3.634 3.960 0.007 0.000 0.292 58 G C 0.677 175.551 174.900 -0.043 0.000 1.203 58 G CA 0.543 45.613 45.100 -0.050 0.000 0.987 58 G HN 0.594 nan 8.290 nan 0.000 0.554 59 D N 0.722 121.107 120.400 -0.026 0.000 2.340 59 D HA 0.125 4.769 4.640 0.007 0.000 0.220 59 D C 1.073 177.359 176.300 -0.024 0.000 1.039 59 D CA -0.004 53.981 54.000 -0.024 0.000 0.866 59 D CB -0.030 40.762 40.800 -0.015 0.000 0.913 59 D HN 0.450 nan 8.370 nan 0.000 0.523 60 L N 1.379 122.587 121.223 -0.025 0.000 2.281 60 L HA 0.283 4.627 4.340 0.007 0.000 0.285 60 L C -0.737 176.094 176.870 -0.065 0.000 1.074 60 L CA 0.147 54.964 54.840 -0.038 0.000 0.817 60 L CB 1.245 43.280 42.059 -0.040 0.000 1.168 60 L HN -0.125 nan 8.230 nan 0.000 0.434 61 T N 5.556 120.070 114.554 -0.066 0.000 2.797 61 T HA 0.591 4.945 4.350 0.007 0.000 0.279 61 T C -0.556 174.062 174.700 -0.138 0.000 0.991 61 T CA -0.451 61.580 62.100 -0.115 0.000 0.979 61 T CB 1.760 70.578 68.868 -0.085 0.000 0.943 61 T HN 0.237 nan 8.240 nan 0.000 0.444 62 L N 2.792 123.882 121.223 -0.221 0.000 2.333 62 L HA 0.688 5.032 4.340 0.007 0.000 0.263 62 L C -1.178 175.439 176.870 -0.421 0.000 1.014 62 L CA -1.020 53.712 54.840 -0.180 0.000 0.820 62 L CB 1.643 43.660 42.059 -0.070 0.000 1.352 62 L HN 0.651 nan 8.230 nan 0.000 0.421 63 Y N 0.207 120.558 120.300 0.084 0.000 2.634 63 Y HA 0.641 5.196 4.550 0.010 0.000 0.340 63 Y C -0.597 175.369 175.900 0.109 0.000 1.058 63 Y CA -0.835 57.339 58.100 0.124 0.000 1.081 63 Y CB 1.453 40.020 38.460 0.178 0.000 1.295 63 Y HN 0.467 nan 8.280 nan 0.000 0.487 64 Q N 0.191 120.152 119.800 0.268 0.000 2.698 64 Q HA -0.136 4.209 4.340 0.007 0.000 0.196 64 Q C 0.925 176.924 176.000 -0.002 0.000 1.408 64 Q CA 0.601 56.475 55.803 0.119 0.000 0.519 64 Q CB -0.882 27.923 28.738 0.112 0.000 0.672 64 Q HN 1.011 nan 8.270 nan 0.000 0.319 65 S N 1.271 116.948 115.700 -0.038 0.000 2.380 65 S HA -0.219 4.255 4.470 0.007 0.000 0.229 65 S C 1.144 175.656 174.600 -0.145 0.000 1.043 65 S CA 1.651 59.780 58.200 -0.119 0.000 1.038 65 S CB 0.025 63.165 63.200 -0.100 0.000 0.872 65 S HN 0.633 nan 8.310 nan 0.000 0.456 66 N N 0.866 119.510 118.700 -0.093 0.000 2.409 66 N HA 0.033 4.777 4.740 0.007 0.000 0.179 66 N C 1.577 176.981 175.510 -0.177 0.000 1.032 66 N CA 1.325 54.308 53.050 -0.111 0.000 0.898 66 N CB -0.657 37.810 38.487 -0.035 0.000 0.971 66 N HN 0.516 nan 8.380 nan 0.000 0.441 67 T N 1.388 115.865 114.554 -0.128 0.000 2.812 67 T HA 0.118 4.473 4.350 0.007 0.000 0.264 67 T C 2.088 176.671 174.700 -0.196 0.000 1.042 67 T CA 0.396 62.426 62.100 -0.116 0.000 1.140 67 T CB 0.096 68.947 68.868 -0.029 0.000 0.870 67 T HN 0.132 nan 8.240 nan 0.000 0.445 68 I N 0.728 121.132 120.570 -0.276 0.000 2.226 68 I HA -0.119 4.055 4.170 0.007 0.000 0.245 68 I C 2.196 178.011 176.117 -0.503 0.000 1.100 68 I CA 1.092 62.103 61.300 -0.481 0.000 1.374 68 I CB -0.324 37.261 38.000 -0.692 0.000 1.057 68 I HN 0.194 nan 8.210 nan 0.000 0.413 69 L N 0.103 121.053 121.223 -0.455 0.000 2.027 69 L HA -0.182 4.162 4.340 0.007 0.000 0.206 69 L C 2.785 179.180 176.870 -0.791 0.000 1.074 69 L CA 1.437 55.977 54.840 -0.500 0.000 0.745 69 L CB -0.462 41.400 42.059 -0.329 0.000 0.898 69 L HN 0.148 nan 8.230 nan 0.000 0.433 70 R N -1.340 118.637 120.500 -0.872 0.000 2.115 70 R HA -0.194 4.150 4.340 0.007 0.000 0.230 70 R C 2.271 178.368 176.300 -0.338 0.000 1.111 70 R CA 1.299 56.850 56.100 -0.915 0.000 0.976 70 R CB -0.424 29.579 30.300 -0.494 0.000 0.870 70 R HN 0.390 nan 8.270 nan 0.000 0.445 71 H N 0.595 119.478 119.070 -0.311 0.000 2.326 71 H HA -0.079 4.482 4.556 0.007 0.000 0.301 71 H C 1.695 176.928 175.328 -0.160 0.000 1.081 71 H CA 1.387 57.334 56.048 -0.169 0.000 1.334 71 H CB -0.018 29.650 29.762 -0.157 0.000 1.385 71 H HN -0.026 nan 8.280 nan 0.000 0.504 72 L N 0.226 121.221 121.223 -0.380 0.000 2.083 72 L HA 0.008 4.353 4.340 0.007 0.000 0.209 72 L C 2.759 179.482 176.870 -0.245 0.000 1.083 72 L CA 1.864 56.472 54.840 -0.387 0.000 0.752 72 L CB -1.392 40.399 42.059 -0.446 0.000 0.899 72 L HN 0.572 nan 8.230 nan 0.000 0.433 73 G N -1.382 107.283 108.800 -0.225 0.000 2.418 73 G HA2 -0.295 3.670 3.960 0.007 0.000 0.217 73 G HA3 -0.295 3.670 3.960 0.007 0.000 0.217 73 G C 1.929 176.897 174.900 0.113 0.000 1.158 73 G CA 0.755 45.838 45.100 -0.027 0.000 0.771 73 G HN 0.265 nan 8.290 nan 0.000 0.545 74 R N 0.060 120.635 120.500 0.124 0.000 2.066 74 R HA -0.073 4.271 4.340 0.007 0.000 0.232 74 R C 3.033 179.335 176.300 0.004 0.000 1.131 74 R CA 2.037 58.223 56.100 0.144 0.000 0.955 74 R CB -0.426 29.931 30.300 0.094 0.000 0.851 74 R HN 0.490 nan 8.270 nan 0.000 0.432 75 T N -1.772 112.712 114.554 -0.117 0.000 2.985 75 T HA -0.024 4.331 4.350 0.007 0.000 0.266 75 T C 1.375 176.049 174.700 -0.045 0.000 1.076 75 T CA 0.592 62.627 62.100 -0.108 0.000 1.135 75 T CB 0.111 68.847 68.868 -0.219 0.000 0.890 75 T HN 0.044 nan 8.240 nan 0.000 0.480 76 L N 1.075 122.272 121.223 -0.043 0.000 2.607 76 L HA 0.507 4.851 4.340 0.007 0.000 0.228 76 L C 1.762 178.639 176.870 0.010 0.000 1.123 76 L CA 0.418 55.251 54.840 -0.011 0.000 0.890 76 L CB -0.555 41.485 42.059 -0.033 0.000 1.103 76 L HN 0.627 nan 8.230 nan 0.000 0.468 77 G N 0.505 109.324 108.800 0.031 0.000 2.182 77 G HA2 -0.254 3.710 3.960 0.007 0.000 0.248 77 G HA3 -0.254 3.710 3.960 0.007 0.000 0.248 77 G C 0.336 175.270 174.900 0.057 0.000 1.042 77 G CA 0.340 45.468 45.100 0.047 0.000 0.775 77 G HN 0.323 nan 8.290 nan 0.000 0.501 78 L N -1.007 120.271 121.223 0.093 0.000 3.100 78 L HA 0.461 4.805 4.340 0.007 0.000 0.259 78 L C 0.240 177.214 176.870 0.175 0.000 1.316 78 L CA -0.698 54.191 54.840 0.082 0.000 0.992 78 L CB 0.275 42.387 42.059 0.088 0.000 1.390 78 L HN 0.144 nan 8.230 nan 0.000 0.550 79 Y N 1.240 121.589 120.300 0.083 0.000 2.685 79 Y HA 0.530 5.084 4.550 0.007 0.000 0.257 79 Y C 0.834 176.762 175.900 0.045 0.000 1.053 79 Y CA -0.607 57.572 58.100 0.132 0.000 1.106 79 Y CB 0.760 39.317 38.460 0.162 0.000 1.193 79 Y HN 0.379 nan 8.280 nan 0.000 0.602 80 G N 1.496 110.400 108.800 0.174 0.000 2.758 80 G HA2 -0.279 3.686 3.960 0.007 0.000 0.686 80 G HA3 -0.279 3.686 3.960 0.007 0.000 0.686 80 G C 0.661 175.602 174.900 0.068 0.000 1.389 80 G CA -0.118 45.042 45.100 0.100 0.000 0.845 80 G HN 0.478 nan 8.290 nan 0.000 0.572 81 K N -0.392 120.032 120.400 0.040 0.000 2.314 81 K HA 0.260 4.584 4.320 0.007 0.000 0.198 81 K C 0.514 177.125 176.600 0.017 0.000 1.045 81 K CA 1.464 57.766 56.287 0.026 0.000 0.988 81 K CB 0.235 32.747 32.500 0.021 0.000 0.783 81 K HN 0.836 nan 8.250 nan 0.000 0.484 82 D N -0.897 119.513 120.400 0.017 0.000 2.759 82 D HA 0.020 4.664 4.640 0.007 0.000 0.321 82 D C 0.383 176.682 176.300 -0.002 0.000 1.267 82 D CA -0.799 53.203 54.000 0.003 0.000 0.933 82 D CB 0.620 41.422 40.800 0.004 0.000 1.431 82 D HN -0.113 nan 8.370 nan 0.000 0.504 83 Q N -0.824 118.968 119.800 -0.013 0.000 2.124 83 Q HA -0.224 4.121 4.340 0.007 0.000 0.202 83 Q C 1.800 177.801 176.000 0.002 0.000 0.977 83 Q CA 1.737 57.529 55.803 -0.019 0.000 0.850 83 Q CB -0.023 28.702 28.738 -0.022 0.000 0.901 83 Q HN 0.615 nan 8.270 nan 0.000 0.429 84 Q N 0.955 120.759 119.800 0.008 0.000 2.079 84 Q HA -0.192 4.152 4.340 0.007 0.000 0.200 84 Q C 1.657 177.672 176.000 0.025 0.000 0.974 84 Q CA 1.273 57.084 55.803 0.014 0.000 0.840 84 Q CB 0.168 28.912 28.738 0.010 0.000 0.898 84 Q HN 0.364 nan 8.270 nan 0.000 0.430 85 E N -0.139 120.079 120.200 0.030 0.000 2.106 85 E HA -0.152 4.203 4.350 0.007 0.000 0.192 85 E C 1.942 178.590 176.600 0.080 0.000 0.984 85 E CA 0.708 57.133 56.400 0.042 0.000 0.806 85 E CB -0.082 29.642 29.700 0.040 0.000 0.750 85 E HN 0.498 nan 8.360 nan 0.000 0.458 86 A N 1.595 124.474 122.820 0.098 0.000 1.940 86 A HA -0.150 4.175 4.320 0.007 0.000 0.219 86 A C 2.379 180.086 177.584 0.205 0.000 1.176 86 A CA 1.766 53.919 52.037 0.193 0.000 0.631 86 A CB -0.507 18.488 19.000 -0.007 0.000 0.814 86 A HN 0.291 nan 8.150 nan 0.000 0.446 87 A N -0.370 122.511 122.820 0.102 0.000 1.930 87 A HA 0.046 4.370 4.320 0.007 0.000 0.217 87 A C 2.119 179.746 177.584 0.073 0.000 1.175 87 A CA 1.334 53.424 52.037 0.089 0.000 0.627 87 A CB -0.521 18.507 19.000 0.047 0.000 0.815 87 A HN 0.472 nan 8.150 nan 0.000 0.443 88 L N -0.616 120.636 121.223 0.049 0.000 2.141 88 L HA -0.120 4.225 4.340 0.007 0.000 0.209 88 L C 2.422 179.292 176.870 -0.001 0.000 1.094 88 L CA 0.715 55.566 54.840 0.018 0.000 0.763 88 L CB -0.536 41.527 42.059 0.007 0.000 0.908 88 L HN 0.221 nan 8.230 nan 0.000 0.437 89 V N -0.298 119.617 119.914 0.002 0.000 2.358 89 V HA -0.263 3.861 4.120 0.007 0.000 0.246 89 V C 2.124 178.150 176.094 -0.113 0.000 1.047 89 V CA 1.755 63.978 62.300 -0.128 0.000 1.035 89 V CB -0.417 31.304 31.823 -0.170 0.000 0.658 89 V HN 0.413 nan 8.190 nan 0.000 0.452 90 D N -0.597 119.852 120.400 0.080 0.000 2.117 90 D HA -0.186 4.458 4.640 0.007 0.000 0.198 90 D C 2.070 178.417 176.300 0.078 0.000 0.982 90 D CA 1.478 55.567 54.000 0.149 0.000 0.828 90 D CB -0.216 40.712 40.800 0.212 0.000 0.967 90 D HN 0.369 nan 8.370 nan 0.000 0.464 91 M N 0.362 119.992 119.600 0.050 0.000 2.149 91 M HA -0.179 4.306 4.480 0.007 0.000 0.261 91 M C 1.898 178.216 176.300 0.029 0.000 1.064 91 M CA 1.202 56.519 55.300 0.028 0.000 1.102 91 M CB 0.126 32.730 32.600 0.007 0.000 1.369 91 M HN -0.145 nan 8.290 nan 0.000 0.408 92 V N 0.684 120.608 119.914 0.017 0.000 2.270 92 V HA -0.269 3.855 4.120 0.007 0.000 0.245 92 V C 1.993 178.141 176.094 0.091 0.000 1.043 92 V CA 2.266 64.607 62.300 0.068 0.000 1.014 92 V CB -1.068 30.754 31.823 -0.001 0.000 0.645 92 V HN 0.560 nan 8.190 nan 0.000 0.447 93 N N 0.267 118.970 118.700 0.004 0.000 2.166 93 N HA -0.183 4.562 4.740 0.007 0.000 0.186 93 N C 1.447 177.016 175.510 0.099 0.000 1.019 93 N CA 1.502 54.580 53.050 0.047 0.000 0.856 93 N CB -0.185 38.373 38.487 0.119 0.000 0.993 93 N HN 0.433 nan 8.380 nan 0.000 0.426 94 D N -1.077 119.381 120.400 0.098 0.000 2.144 94 D HA -0.041 4.603 4.640 0.007 0.000 0.200 94 D C 1.829 178.188 176.300 0.099 0.000 0.978 94 D CA 1.176 55.230 54.000 0.089 0.000 0.833 94 D CB -0.723 40.120 40.800 0.071 0.000 0.961 94 D HN 0.427 nan 8.370 nan 0.000 0.470 95 G N 0.436 109.311 108.800 0.125 0.000 2.403 95 G HA2 -0.160 3.805 3.960 0.007 0.000 0.216 95 G HA3 -0.160 3.805 3.960 0.007 0.000 0.216 95 G C 1.835 176.918 174.900 0.305 0.000 1.154 95 G CA 0.455 45.659 45.100 0.174 0.000 0.784 95 G HN 0.220 nan 8.290 nan 0.000 0.538 96 V N 0.942 121.009 119.914 0.254 0.000 2.343 96 V HA -0.155 3.970 4.120 0.007 0.000 0.247 96 V C 2.669 178.819 176.094 0.093 0.000 1.051 96 V CA 2.312 64.662 62.300 0.084 0.000 1.036 96 V CB -0.200 31.594 31.823 -0.048 0.000 0.654 96 V HN 0.519 nan 8.190 nan 0.000 0.451 97 E N 0.647 120.907 120.200 0.099 0.000 2.077 97 E HA -0.235 4.119 4.350 0.007 0.000 0.193 97 E C 1.750 178.416 176.600 0.110 0.000 0.989 97 E CA 1.743 58.199 56.400 0.093 0.000 0.800 97 E CB -0.377 29.370 29.700 0.079 0.000 0.746 97 E HN 0.570 nan 8.360 nan 0.000 0.452 98 D N -0.321 120.146 120.400 0.112 0.000 2.104 98 D HA -0.161 4.484 4.640 0.007 0.000 0.194 98 D C 1.776 178.161 176.300 0.142 0.000 0.994 98 D CA 1.097 55.162 54.000 0.109 0.000 0.830 98 D CB -0.305 40.547 40.800 0.086 0.000 0.959 98 D HN 0.233 nan 8.370 nan 0.000 0.452 99 L N 0.597 121.919 121.223 0.165 0.000 2.156 99 L HA 0.011 4.355 4.340 0.007 0.000 0.208 99 L C 2.145 179.192 176.870 0.295 0.000 1.095 99 L CA 1.388 56.352 54.840 0.206 0.000 0.770 99 L CB -0.389 41.769 42.059 0.165 0.000 0.914 99 L HN -0.126 nan 8.230 nan 0.000 0.439 100 R N -1.440 119.198 120.500 0.230 0.000 2.096 100 R HA -0.179 4.165 4.340 0.007 0.000 0.235 100 R C 2.305 178.783 176.300 0.297 0.000 1.127 100 R CA 1.857 58.112 56.100 0.257 0.000 0.968 100 R CB -0.577 29.816 30.300 0.154 0.000 0.861 100 R HN 0.491 nan 8.270 nan 0.000 0.440 101 C N 0.747 120.179 119.300 0.221 0.000 2.425 101 C HA -0.019 4.445 4.460 0.007 0.000 0.277 101 C C 2.316 177.437 174.990 0.219 0.000 1.280 101 C CA 0.789 59.919 59.018 0.187 0.000 1.744 101 C CB -0.539 27.279 27.740 0.130 0.000 1.989 101 C HN 0.510 nan 8.230 nan 0.000 0.491 102 K N -0.463 120.103 120.400 0.276 0.000 2.103 102 K HA -0.146 4.179 4.320 0.007 0.000 0.204 102 K C 1.936 178.767 176.600 0.384 0.000 1.052 102 K CA 1.386 57.877 56.287 0.339 0.000 0.945 102 K CB -0.384 32.351 32.500 0.392 0.000 0.722 102 K HN 0.641 nan 8.250 nan 0.000 0.443 103 Y N 1.914 122.395 120.300 0.302 0.000 2.145 103 Y HA -0.182 4.373 4.550 0.008 0.000 0.286 103 Y C 1.895 177.808 175.900 0.021 0.000 1.145 103 Y CA 1.343 59.491 58.100 0.080 0.000 1.148 103 Y CB -0.164 38.392 38.460 0.159 0.000 0.981 103 Y HN -0.098 nan 8.280 nan 0.000 0.507 104 I N -0.661 120.048 120.570 0.232 0.000 2.226 104 I HA -0.317 3.857 4.170 0.007 0.000 0.245 104 I C 2.794 179.002 176.117 0.152 0.000 1.100 104 I CA 1.653 63.083 61.300 0.217 0.000 1.374 104 I CB -0.598 37.564 38.000 0.270 0.000 1.057 104 I HN 0.280 nan 8.210 nan 0.000 0.413 105 S N 0.998 116.762 115.700 0.107 0.000 2.368 105 S HA -0.192 4.282 4.470 0.007 0.000 0.225 105 S C 2.034 176.644 174.600 0.017 0.000 1.030 105 S CA 1.427 59.676 58.200 0.082 0.000 0.999 105 S CB -0.327 62.928 63.200 0.092 0.000 0.844 105 S HN 0.370 nan 8.310 nan 0.000 0.459 106 L N 1.613 122.781 121.223 -0.092 0.000 1.994 106 L HA 0.005 4.349 4.340 0.007 0.000 0.208 106 L C 2.115 178.881 176.870 -0.174 0.000 1.071 106 L CA 1.748 56.468 54.840 -0.199 0.000 0.745 106 L CB -0.633 41.124 42.059 -0.503 0.000 0.892 106 L HN 0.289 nan 8.230 nan 0.000 0.431 107 I N -0.727 119.664 120.570 -0.299 0.000 2.163 107 I HA -0.319 3.856 4.170 0.007 0.000 0.243 107 I C 2.361 178.291 176.117 -0.312 0.000 1.085 107 I CA 1.925 63.027 61.300 -0.329 0.000 1.347 107 I CB -1.277 36.331 38.000 -0.653 0.000 1.044 107 I HN 0.343 nan 8.210 nan 0.000 0.408 108 Y N -0.332 119.903 120.300 -0.108 0.000 2.510 108 Y HA 0.027 4.582 4.550 0.008 0.000 0.273 108 Y C 2.507 178.380 175.900 -0.046 0.000 1.119 108 Y CA 0.582 58.637 58.100 -0.076 0.000 1.286 108 Y CB -0.163 38.255 38.460 -0.070 0.000 1.061 108 Y HN 0.018 nan 8.280 nan 0.000 0.542 109 T N -0.440 114.175 114.554 0.101 0.000 3.034 109 T HA 0.048 4.402 4.350 0.007 0.000 0.248 109 T C 0.292 175.015 174.700 0.038 0.000 1.040 109 T CA 0.702 62.840 62.100 0.064 0.000 1.107 109 T CB -0.147 68.756 68.868 0.059 0.000 0.932 109 T HN 0.561 nan 8.240 nan 0.000 0.474 110 N N -0.401 118.314 118.700 0.025 0.000 2.820 110 N HA 0.103 4.847 4.740 0.007 0.000 0.209 110 N C 0.147 175.661 175.510 0.007 0.000 1.406 110 N CA -0.344 52.718 53.050 0.021 0.000 0.916 110 N CB -0.549 37.946 38.487 0.013 0.000 1.532 110 N HN 0.008 nan 8.380 nan 0.000 0.559 111 Y N 1.320 121.554 120.300 -0.111 0.000 2.070 111 Y HA -0.211 4.342 4.550 0.006 0.000 0.280 111 Y C 1.951 177.796 175.900 -0.091 0.000 1.148 111 Y CA 2.055 60.069 58.100 -0.143 0.000 1.125 111 Y CB 0.168 38.522 38.460 -0.176 0.000 0.975 111 Y HN 0.366 nan 8.280 nan 0.000 0.492 112 E N 0.179 120.464 120.200 0.142 0.000 2.038 112 E HA -0.225 4.129 4.350 0.007 0.000 0.195 112 E C 2.258 178.846 176.600 -0.021 0.000 1.000 112 E CA 1.753 58.193 56.400 0.067 0.000 0.803 112 E CB -0.654 29.094 29.700 0.080 0.000 0.750 112 E HN 0.554 nan 8.360 nan 0.000 0.448 113 A N -0.275 122.537 122.820 -0.013 0.000 2.016 113 A HA 0.127 4.452 4.320 0.007 0.000 0.217 113 A C 2.217 179.783 177.584 -0.031 0.000 1.162 113 A CA 1.332 53.359 52.037 -0.016 0.000 0.662 113 A CB -0.393 18.607 19.000 -0.000 0.000 0.812 113 A HN 0.315 nan 8.150 nan 0.000 0.450 114 G N -0.784 107.983 108.800 -0.056 0.000 2.796 114 G HA2 0.020 3.984 3.960 0.007 0.000 0.210 114 G HA3 0.020 3.984 3.960 0.007 0.000 0.210 114 G C 1.371 176.232 174.900 -0.065 0.000 1.146 114 G CA 0.681 45.757 45.100 -0.040 0.000 0.779 114 G HN 0.504 nan 8.290 nan 0.000 0.535 115 K N 0.762 121.041 120.400 -0.202 0.000 2.034 115 K HA -0.184 4.141 4.320 0.007 0.000 0.214 115 K C 1.909 178.474 176.600 -0.057 0.000 1.051 115 K CA 2.035 58.169 56.287 -0.255 0.000 0.931 115 K CB -0.095 32.114 32.500 -0.484 0.000 0.715 115 K HN 0.098 nan 8.250 nan 0.000 0.446 116 D N 0.619 120.993 120.400 -0.043 0.000 2.104 116 D HA -0.156 4.488 4.640 0.007 0.000 0.194 116 D C 1.593 177.914 176.300 0.035 0.000 0.994 116 D CA 1.426 55.427 54.000 0.001 0.000 0.830 116 D CB -0.345 40.453 40.800 -0.005 0.000 0.959 116 D HN 0.287 nan 8.370 nan 0.000 0.452 117 D N -0.924 119.501 120.400 0.041 0.000 2.117 117 D HA -0.151 4.494 4.640 0.007 0.000 0.198 117 D C 1.878 178.223 176.300 0.076 0.000 0.982 117 D CA 0.579 54.608 54.000 0.048 0.000 0.828 117 D CB -0.443 40.384 40.800 0.044 0.000 0.967 117 D HN 0.284 nan 8.370 nan 0.000 0.464 118 Y N 1.360 121.653 120.300 -0.013 0.000 2.145 118 Y HA -0.225 4.329 4.550 0.007 0.000 0.286 118 Y C 2.215 178.141 175.900 0.043 0.000 1.145 118 Y CA 1.232 59.342 58.100 0.015 0.000 1.148 118 Y CB -0.215 38.241 38.460 -0.007 0.000 0.981 118 Y HN -0.200 nan 8.280 nan 0.000 0.507 119 V N 0.396 120.446 119.914 0.227 0.000 2.515 119 V HA -0.273 3.851 4.120 0.007 0.000 0.250 119 V C 2.153 178.288 176.094 0.069 0.000 1.058 119 V CA 2.058 64.457 62.300 0.165 0.000 1.064 119 V CB -0.532 31.374 31.823 0.137 0.000 0.675 119 V HN 0.321 nan 8.190 nan 0.000 0.461 120 K N 0.376 120.801 120.400 0.041 0.000 2.097 120 K HA -0.049 4.275 4.320 0.007 0.000 0.205 120 K C 2.108 178.705 176.600 -0.005 0.000 1.050 120 K CA 1.417 57.715 56.287 0.019 0.000 0.938 120 K CB -0.272 32.236 32.500 0.014 0.000 0.718 120 K HN 0.478 nan 8.250 nan 0.000 0.442 121 A N 1.008 123.800 122.820 -0.046 0.000 2.169 121 A HA 0.029 4.353 4.320 0.007 0.000 0.212 121 A C 1.870 179.386 177.584 -0.114 0.000 1.153 121 A CA 0.263 52.249 52.037 -0.085 0.000 0.756 121 A CB -0.277 18.649 19.000 -0.124 0.000 0.813 121 A HN 0.171 nan 8.150 nan 0.000 0.471 122 L N 0.057 121.215 121.223 -0.109 0.000 1.990 122 L HA -0.144 4.200 4.340 0.007 0.000 0.213 122 L C -0.518 176.355 176.870 0.005 0.000 1.072 122 L CA 2.155 56.947 54.840 -0.079 0.000 0.755 122 L CB -1.231 40.853 42.059 0.042 0.000 0.889 122 L HN 0.233 nan 8.230 nan 0.000 0.432 123 P HA -0.175 nan 4.420 nan 0.000 0.216 123 P C 1.431 178.814 177.300 0.139 0.000 1.157 123 P CA 1.894 65.132 63.100 0.229 0.000 0.880 123 P CB -0.302 31.514 31.700 0.194 0.000 0.791 124 G N -0.637 108.189 108.800 0.044 0.000 2.448 124 G HA2 -0.232 3.732 3.960 0.007 0.000 0.219 124 G HA3 -0.232 3.732 3.960 0.007 0.000 0.219 124 G C 1.533 176.391 174.900 -0.070 0.000 1.127 124 G CA 0.488 45.584 45.100 -0.008 0.000 0.766 124 G HN 0.241 nan 8.290 nan 0.000 0.552 125 Q N -0.313 119.435 119.800 -0.086 0.000 2.311 125 Q HA 0.197 4.541 4.340 0.007 0.000 0.203 125 Q C 2.542 178.485 176.000 -0.095 0.000 0.954 125 Q CA 0.464 56.205 55.803 -0.103 0.000 0.885 125 Q CB 0.065 28.730 28.738 -0.121 0.000 0.963 125 Q HN 0.505 nan 8.270 nan 0.000 0.471 126 L N -0.312 120.822 121.223 -0.148 0.000 2.354 126 L HA 0.037 4.382 4.340 0.007 0.000 0.212 126 L C 2.303 178.902 176.870 -0.451 0.000 1.091 126 L CA 0.212 54.913 54.840 -0.231 0.000 0.828 126 L CB -0.147 41.652 42.059 -0.434 0.000 0.973 126 L HN 0.068 nan 8.230 nan 0.000 0.461 127 K N 0.749 120.903 120.400 -0.409 0.000 2.089 127 K HA -0.212 4.112 4.320 0.007 0.000 0.210 127 K C -0.551 175.875 176.600 -0.289 0.000 1.048 127 K CA 1.926 58.041 56.287 -0.286 0.000 0.926 127 K CB -0.771 31.697 32.500 -0.053 0.000 0.714 127 K HN 0.181 nan 8.250 nan 0.000 0.448 128 P HA -0.162 nan 4.420 nan 0.000 0.216 128 P C 0.767 177.751 177.300 -0.527 0.000 1.150 128 P CA 1.367 64.166 63.100 -0.501 0.000 0.843 128 P CB -0.025 31.248 31.700 -0.711 0.000 0.787 129 F N -0.443 119.365 119.950 -0.238 0.000 2.259 129 F HA -0.060 4.471 4.527 0.006 0.000 0.298 129 F C 2.432 178.070 175.800 -0.270 0.000 1.088 129 F CA 0.973 58.819 58.000 -0.258 0.000 1.358 129 F CB -1.148 37.681 39.000 -0.285 0.000 1.040 129 F HN -0.040 nan 8.300 nan 0.000 0.505 130 E N 0.346 120.460 120.200 -0.144 0.000 2.072 130 E HA -0.136 4.219 4.350 0.007 0.000 0.191 130 E C 2.066 178.622 176.600 -0.074 0.000 0.985 130 E CA 1.960 58.295 56.400 -0.108 0.000 0.801 130 E CB -0.483 29.173 29.700 -0.073 0.000 0.750 130 E HN 0.196 nan 8.360 nan 0.000 0.452 131 T N 1.000 115.497 114.554 -0.096 0.000 2.746 131 T HA -0.117 4.237 4.350 0.007 0.000 0.267 131 T C 1.811 176.460 174.700 -0.085 0.000 1.039 131 T CA 1.323 63.376 62.100 -0.080 0.000 1.142 131 T CB -0.309 68.500 68.868 -0.099 0.000 0.866 131 T HN 0.118 nan 8.240 nan 0.000 0.444 132 L N 0.220 121.377 121.223 -0.111 0.000 2.012 132 L HA -0.120 4.224 4.340 0.007 0.000 0.210 132 L C 2.441 179.262 176.870 -0.082 0.000 1.073 132 L CA 0.872 55.657 54.840 -0.092 0.000 0.748 132 L CB -0.484 41.523 42.059 -0.087 0.000 0.891 132 L HN 0.222 nan 8.230 nan 0.000 0.431 133 L N -0.174 120.987 121.223 -0.105 0.000 2.046 133 L HA -0.200 4.145 4.340 0.007 0.000 0.208 133 L C 2.913 179.746 176.870 -0.062 0.000 1.077 133 L CA 2.182 56.956 54.840 -0.110 0.000 0.747 133 L CB -1.095 40.868 42.059 -0.159 0.000 0.896 133 L HN 0.404 nan 8.230 nan 0.000 0.432 134 S N -1.386 114.285 115.700 -0.048 0.000 2.469 134 S HA -0.222 4.253 4.470 0.007 0.000 0.238 134 S C 1.627 176.211 174.600 -0.028 0.000 0.998 134 S CA 1.138 59.321 58.200 -0.028 0.000 0.957 134 S CB -0.315 62.875 63.200 -0.018 0.000 0.764 134 S HN 0.644 nan 8.310 nan 0.000 0.514 135 Q N 0.418 120.198 119.800 -0.034 0.000 2.282 135 Q HA 0.295 4.639 4.340 0.007 0.000 0.206 135 Q C -0.210 175.777 176.000 -0.022 0.000 0.878 135 Q CA -0.105 55.682 55.803 -0.027 0.000 0.944 135 Q CB 0.173 28.892 28.738 -0.032 0.000 1.100 135 Q HN 0.516 nan 8.270 nan 0.000 0.509 136 N N 0.944 119.630 118.700 -0.023 0.000 2.776 136 N HA 0.074 4.818 4.740 0.007 0.000 0.245 136 N C -1.166 174.337 175.510 -0.013 0.000 1.121 136 N CA -0.087 52.955 53.050 -0.013 0.000 0.852 136 N CB 0.268 38.750 38.487 -0.008 0.000 1.142 136 N HN 0.003 nan 8.380 nan 0.000 0.514 137 Q N 1.826 121.620 119.800 -0.010 0.000 2.468 137 Q HA -0.193 4.152 4.340 0.007 0.000 0.289 137 Q C 0.713 176.701 176.000 -0.020 0.000 1.299 137 Q CA 0.821 56.617 55.803 -0.013 0.000 0.838 137 Q CB -1.725 27.006 28.738 -0.012 0.000 1.195 137 Q HN 0.966 nan 8.270 nan 0.000 0.456 138 G N -1.551 107.238 108.800 -0.018 0.000 2.180 138 G HA2 -0.205 3.759 3.960 0.007 0.000 0.263 138 G HA3 -0.205 3.759 3.960 0.007 0.000 0.263 138 G C 0.742 175.629 174.900 -0.022 0.000 0.989 138 G CA 0.814 45.903 45.100 -0.018 0.000 0.692 138 G HN 1.690 nan 8.290 nan 0.000 0.526 139 G N -1.037 107.745 108.800 -0.030 0.000 2.160 139 G HA2 -0.276 3.688 3.960 0.007 0.000 0.251 139 G HA3 -0.276 3.688 3.960 0.007 0.000 0.251 139 G C 0.969 175.850 174.900 -0.032 0.000 1.008 139 G CA 1.232 46.310 45.100 -0.036 0.000 0.724 139 G HN 0.807 nan 8.290 nan 0.000 0.514 140 K N -0.188 120.182 120.400 -0.050 0.000 2.400 140 K HA 0.093 4.417 4.320 0.007 0.000 0.194 140 K C 2.054 178.558 176.600 -0.160 0.000 1.033 140 K CA 1.488 57.730 56.287 -0.076 0.000 1.021 140 K CB 0.253 32.716 32.500 -0.060 0.000 0.808 140 K HN 0.713 nan 8.250 nan 0.000 0.505 141 T N -1.984 112.451 114.554 -0.198 0.000 2.709 141 T HA 0.334 4.688 4.350 0.007 0.000 0.174 141 T C 0.459 174.757 174.700 -0.670 0.000 0.774 141 T CA -0.338 61.475 62.100 -0.478 0.000 1.309 141 T CB -0.085 68.626 68.868 -0.263 0.000 2.586 141 T HN -0.122 nan 8.240 nan 0.000 0.401 142 F N -0.657 119.336 119.950 0.072 0.000 2.661 142 F HA 0.659 5.191 4.527 0.007 0.000 0.347 142 F C 1.253 177.089 175.800 0.060 0.000 1.086 142 F CA -1.495 56.580 58.000 0.126 0.000 1.016 142 F CB 0.633 39.647 39.000 0.023 0.000 1.368 142 F HN 0.162 nan 8.300 nan 0.000 0.505 143 I N 0.442 121.159 120.570 0.244 0.000 2.394 143 I HA -0.004 4.170 4.170 0.007 0.000 0.251 143 I C 0.020 176.145 176.117 0.013 0.000 1.136 143 I CA 1.351 62.650 61.300 -0.002 0.000 1.425 143 I CB -0.000 37.962 38.000 -0.063 0.000 1.079 143 I HN 0.099 nan 8.210 nan 0.000 0.425 144 V N 0.645 120.590 119.914 0.053 0.000 2.623 144 V HA 0.706 4.830 4.120 0.007 0.000 0.304 144 V C 0.266 176.400 176.094 0.066 0.000 1.054 144 V CA -0.345 61.972 62.300 0.028 0.000 0.882 144 V CB 0.671 32.483 31.823 -0.018 0.000 1.002 144 V HN 0.584 nan 8.190 nan 0.000 0.424 145 G N 4.752 113.591 108.800 0.065 0.000 2.645 145 G HA2 -0.177 3.788 3.960 0.007 0.000 0.246 145 G HA3 -0.177 3.788 3.960 0.007 0.000 0.246 145 G C 0.026 175.020 174.900 0.157 0.000 1.322 145 G CA 0.398 45.546 45.100 0.080 0.000 0.898 145 G HN 1.143 nan 8.290 nan 0.000 0.573 146 D N -0.163 120.333 120.400 0.161 0.000 2.424 146 D HA 0.209 4.853 4.640 0.007 0.000 0.220 146 D C 0.882 177.392 176.300 0.350 0.000 1.150 146 D CA 0.840 54.993 54.000 0.255 0.000 0.831 146 D CB -0.000 40.883 40.800 0.139 0.000 0.981 146 D HN 1.027 nan 8.370 nan 0.000 0.500 147 Q N -0.428 119.452 119.800 0.134 0.000 2.397 147 Q HA 0.436 4.780 4.340 0.007 0.000 0.275 147 Q C -0.712 174.828 176.000 -0.766 0.000 1.090 147 Q CA -1.097 54.565 55.803 -0.235 0.000 0.809 147 Q CB 2.060 30.727 28.738 -0.117 0.000 1.362 147 Q HN 0.088 nan 8.270 nan 0.000 0.431 148 I N 2.310 122.068 120.570 -1.353 0.000 2.836 148 I HA 0.123 4.297 4.170 0.007 0.000 0.285 148 I C -0.302 175.516 176.117 -0.497 0.000 1.174 148 I CA 0.518 61.095 61.300 -1.205 0.000 1.405 148 I CB 0.827 38.217 38.000 -1.016 0.000 1.385 148 I HN 0.956 nan 8.210 nan 0.000 0.594 149 S N 4.826 120.292 115.700 -0.390 0.000 2.661 149 S HA 0.330 4.804 4.470 0.007 0.000 0.285 149 S C 0.518 175.003 174.600 -0.191 0.000 1.138 149 S CA -0.690 57.364 58.200 -0.243 0.000 0.855 149 S CB 1.147 64.159 63.200 -0.314 0.000 1.136 149 S HN 0.646 nan 8.310 nan 0.000 0.484 150 F N 0.404 120.293 119.950 -0.101 0.000 2.250 150 F HA 0.169 4.700 4.527 0.007 0.000 0.301 150 F C 2.128 177.901 175.800 -0.045 0.000 1.077 150 F CA 0.920 58.905 58.000 -0.026 0.000 1.348 150 F CB -1.037 37.848 39.000 -0.192 0.000 1.040 150 F HN 0.652 nan 8.300 nan 0.000 0.509 151 A N 0.409 122.719 122.820 -0.850 0.000 2.067 151 A HA -0.134 4.190 4.320 0.007 0.000 0.219 151 A C 2.006 179.452 177.584 -0.228 0.000 1.158 151 A CA 1.587 53.302 52.037 -0.536 0.000 0.661 151 A CB -0.891 17.725 19.000 -0.640 0.000 0.801 151 A HN 0.483 nan 8.150 nan 0.000 0.452 152 D N -1.083 119.177 120.400 -0.234 0.000 2.097 152 D HA -0.142 4.502 4.640 0.007 0.000 0.197 152 D C 1.587 177.783 176.300 -0.174 0.000 0.984 152 D CA 1.415 55.320 54.000 -0.159 0.000 0.826 152 D CB -0.230 40.379 40.800 -0.318 0.000 0.973 152 D HN 0.588 nan 8.370 nan 0.000 0.460 153 Y N 1.041 121.308 120.300 -0.055 0.000 2.242 153 Y HA -0.128 4.426 4.550 0.007 0.000 0.291 153 Y C 2.262 178.138 175.900 -0.039 0.000 1.137 153 Y CA 0.787 58.854 58.100 -0.054 0.000 1.181 153 Y CB -0.569 37.844 38.460 -0.079 0.000 0.989 153 Y HN -0.051 nan 8.280 nan 0.000 0.527 154 N N 0.388 119.150 118.700 0.102 0.000 2.142 154 N HA -0.138 4.606 4.740 0.007 0.000 0.186 154 N C 1.788 177.279 175.510 -0.031 0.000 1.023 154 N CA 0.885 53.959 53.050 0.040 0.000 0.852 154 N CB -0.421 38.094 38.487 0.046 0.000 0.998 154 N HN 0.313 nan 8.380 nan 0.000 0.424 155 L N 0.252 121.427 121.223 -0.079 0.000 2.056 155 L HA 0.026 4.370 4.340 0.007 0.000 0.207 155 L C 2.043 178.870 176.870 -0.071 0.000 1.078 155 L CA 1.231 55.963 54.840 -0.180 0.000 0.749 155 L CB -0.930 40.995 42.059 -0.224 0.000 0.901 155 L HN 0.227 nan 8.230 nan 0.000 0.433 156 L N -0.083 121.157 121.223 0.028 0.000 2.012 156 L HA -0.237 4.107 4.340 0.007 0.000 0.210 156 L C 2.140 179.031 176.870 0.036 0.000 1.073 156 L CA 2.376 57.240 54.840 0.040 0.000 0.748 156 L CB -0.986 41.062 42.059 -0.019 0.000 0.891 156 L HN 0.527 nan 8.230 nan 0.000 0.431 157 D N -1.135 119.292 120.400 0.045 0.000 2.117 157 D HA -0.246 4.398 4.640 0.007 0.000 0.197 157 D C 2.175 178.482 176.300 0.012 0.000 0.987 157 D CA 1.421 55.456 54.000 0.059 0.000 0.829 157 D CB -0.164 40.680 40.800 0.073 0.000 0.961 157 D HN 0.305 nan 8.370 nan 0.000 0.460 158 L N 0.191 121.399 121.223 -0.026 0.000 2.013 158 L HA -0.141 4.203 4.340 0.007 0.000 0.212 158 L C 2.151 179.061 176.870 0.067 0.000 1.073 158 L CA 1.607 56.433 54.840 -0.023 0.000 0.753 158 L CB -0.492 41.488 42.059 -0.132 0.000 0.890 158 L HN 0.215 nan 8.230 nan 0.000 0.432 159 L N -1.587 119.634 121.223 -0.004 0.000 2.056 159 L HA -0.227 4.118 4.340 0.007 0.000 0.207 159 L C 2.515 179.441 176.870 0.094 0.000 1.078 159 L CA 1.153 56.016 54.840 0.038 0.000 0.749 159 L CB -0.610 41.462 42.059 0.023 0.000 0.901 159 L HN 0.303 nan 8.230 nan 0.000 0.433 160 L N 0.326 121.594 121.223 0.074 0.000 1.989 160 L HA -0.242 4.103 4.340 0.007 0.000 0.211 160 L C 2.611 179.523 176.870 0.071 0.000 1.071 160 L CA 1.706 56.596 54.840 0.084 0.000 0.749 160 L CB -0.581 41.539 42.059 0.103 0.000 0.890 160 L HN 0.351 nan 8.230 nan 0.000 0.431 161 I N -3.273 117.303 120.570 0.009 0.000 2.493 161 I HA -0.258 3.917 4.170 0.007 0.000 0.254 161 I C 2.083 178.141 176.117 -0.098 0.000 1.160 161 I CA 1.533 62.780 61.300 -0.088 0.000 1.445 161 I CB -0.681 37.124 38.000 -0.325 0.000 1.086 161 I HN 0.243 nan 8.210 nan 0.000 0.433 162 H N 1.166 120.231 119.070 -0.008 0.000 2.502 162 H HA 0.070 4.630 4.556 0.007 0.000 0.283 162 H C 2.043 177.443 175.328 0.120 0.000 1.015 162 H CA 1.104 57.211 56.048 0.099 0.000 1.298 162 H CB 0.145 29.964 29.762 0.096 0.000 1.411 162 H HN 0.421 nan 8.280 nan 0.000 0.556 163 E N -0.039 120.270 120.200 0.181 0.000 2.208 163 E HA -0.095 4.259 4.350 0.007 0.000 0.193 163 E C 1.881 178.551 176.600 0.116 0.000 0.988 163 E CA 0.792 57.278 56.400 0.143 0.000 0.828 163 E CB 0.259 30.029 29.700 0.116 0.000 0.763 163 E HN 0.281 nan 8.360 nan 0.000 0.478 164 V N 1.143 121.119 119.914 0.102 0.000 2.488 164 V HA -0.188 3.937 4.120 0.007 0.000 0.246 164 V C 2.238 178.394 176.094 0.104 0.000 1.046 164 V CA 0.954 63.307 62.300 0.088 0.000 1.053 164 V CB -0.197 31.670 31.823 0.073 0.000 0.679 164 V HN 0.194 nan 8.190 nan 0.000 0.458 165 L N 0.590 121.889 121.223 0.126 0.000 2.072 165 L HA 0.209 4.553 4.340 0.007 0.000 0.205 165 L C 1.244 178.196 176.870 0.137 0.000 1.079 165 L CA 2.043 56.969 54.840 0.142 0.000 0.752 165 L CB -0.255 41.897 42.059 0.155 0.000 0.906 165 L HN 0.212 nan 8.230 nan 0.000 0.436 166 A N -0.286 122.630 122.820 0.161 0.000 3.082 166 A HA 0.588 4.912 4.320 0.007 0.000 0.328 166 A C -2.561 175.103 177.584 0.133 0.000 1.089 166 A CA -1.191 50.936 52.037 0.150 0.000 0.802 166 A CB -0.351 18.767 19.000 0.195 0.000 1.138 166 A HN 0.083 nan 8.150 nan 0.000 0.474 167 P HA 0.192 nan 4.420 nan 0.000 0.263 167 P C 1.241 178.592 177.300 0.085 0.000 1.175 167 P CA 2.339 65.492 63.100 0.089 0.000 0.761 167 P CB 0.613 32.354 31.700 0.068 0.000 0.794 168 G N 2.180 111.031 108.800 0.085 0.000 2.162 168 G HA2 -0.378 3.586 3.960 0.007 0.000 0.260 168 G HA3 -0.378 3.586 3.960 0.007 0.000 0.260 168 G C 1.096 176.052 174.900 0.093 0.000 0.976 168 G CA 0.253 45.397 45.100 0.074 0.000 0.655 168 G HN 0.726 nan 8.290 nan 0.000 0.533 169 C N -1.451 117.930 119.300 0.134 0.000 2.419 169 C HA 0.375 4.839 4.460 0.007 0.000 0.283 169 C C 2.311 177.453 174.990 0.254 0.000 1.373 169 C CA 1.090 60.216 59.018 0.180 0.000 1.781 169 C CB -0.894 26.972 27.740 0.210 0.000 1.886 169 C HN 0.288 nan 8.230 nan 0.000 0.520 170 L N 1.188 122.543 121.223 0.219 0.000 2.529 170 L HA 0.160 4.504 4.340 0.007 0.000 0.223 170 L C 1.909 178.885 176.870 0.176 0.000 1.113 170 L CA 1.249 56.261 54.840 0.287 0.000 0.861 170 L CB -0.925 41.255 42.059 0.201 0.000 1.012 170 L HN 0.202 nan 8.230 nan 0.000 0.461 171 D N 0.473 120.916 120.400 0.072 0.000 2.133 171 D HA -0.195 4.449 4.640 0.007 0.000 0.195 171 D C 2.102 178.346 176.300 -0.093 0.000 0.997 171 D CA 1.592 55.592 54.000 -0.000 0.000 0.840 171 D CB 0.053 40.846 40.800 -0.011 0.000 0.947 171 D HN 0.306 nan 8.370 nan 0.000 0.452 172 A N -0.585 122.079 122.820 -0.259 0.000 2.206 172 A HA 0.025 4.349 4.320 0.007 0.000 0.211 172 A C 0.139 177.331 177.584 -0.654 0.000 1.158 172 A CA 0.147 51.886 52.037 -0.498 0.000 0.761 172 A CB -0.308 18.271 19.000 -0.702 0.000 0.801 172 A HN 0.069 nan 8.150 nan 0.000 0.473 173 F N 0.100 120.057 119.950 0.011 0.000 2.359 173 F HA 0.333 4.864 4.527 0.007 0.000 0.370 173 F C -1.595 174.211 175.800 0.011 0.000 1.077 173 F CA -2.603 55.402 58.000 0.008 0.000 1.136 173 F CB 1.370 40.377 39.000 0.012 0.000 1.387 173 F HN 0.012 nan 8.300 nan 0.000 0.468 174 P HA -0.172 nan 4.420 nan 0.000 0.217 174 P C 1.654 179.008 177.300 0.090 0.000 1.150 174 P CA 1.112 64.260 63.100 0.080 0.000 0.832 174 P CB 0.694 32.419 31.700 0.040 0.000 0.787 175 L N -0.789 120.492 121.223 0.098 0.000 2.044 175 L HA -0.032 4.312 4.340 0.007 0.000 0.205 175 L C 2.813 179.729 176.870 0.077 0.000 1.075 175 L CA 1.452 56.329 54.840 0.062 0.000 0.747 175 L CB -1.819 40.254 42.059 0.023 0.000 0.903 175 L HN -0.113 nan 8.230 nan 0.000 0.435 176 L N -1.579 119.696 121.223 0.086 0.000 2.083 176 L HA -0.205 4.139 4.340 0.007 0.000 0.209 176 L C 2.514 179.483 176.870 0.164 0.000 1.083 176 L CA 0.929 55.817 54.840 0.080 0.000 0.752 176 L CB -0.480 41.601 42.059 0.035 0.000 0.899 176 L HN 0.223 nan 8.230 nan 0.000 0.433 177 S N -0.032 115.760 115.700 0.153 0.000 2.348 177 S HA -0.196 4.278 4.470 0.007 0.000 0.221 177 S C 2.170 176.832 174.600 0.103 0.000 1.033 177 S CA 1.374 59.648 58.200 0.124 0.000 1.010 177 S CB -0.316 62.946 63.200 0.103 0.000 0.891 177 S HN 0.512 nan 8.310 nan 0.000 0.442 178 A N 0.223 123.100 122.820 0.095 0.000 1.972 178 A HA -0.106 4.219 4.320 0.007 0.000 0.219 178 A C 1.945 179.579 177.584 0.082 0.000 1.169 178 A CA 1.531 53.608 52.037 0.067 0.000 0.635 178 A CB -0.894 18.135 19.000 0.049 0.000 0.810 178 A HN 0.623 nan 8.150 nan 0.000 0.446 179 Y N 0.506 120.789 120.300 -0.029 0.000 2.181 179 Y HA -0.177 4.377 4.550 0.007 0.000 0.288 179 Y C 2.263 178.140 175.900 -0.039 0.000 1.146 179 Y CA 1.966 60.035 58.100 -0.052 0.000 1.164 179 Y CB -0.282 38.148 38.460 -0.050 0.000 0.982 179 Y HN 0.066 nan 8.280 nan 0.000 0.515 180 V N 0.159 120.121 119.914 0.079 0.000 2.295 180 V HA -0.269 3.855 4.120 0.007 0.000 0.246 180 V C 2.615 178.672 176.094 -0.061 0.000 1.049 180 V CA 2.029 64.318 62.300 -0.019 0.000 1.024 180 V CB -1.538 30.325 31.823 0.066 0.000 0.648 180 V HN 0.631 nan 8.190 nan 0.000 0.447 181 G N -0.728 108.061 108.800 -0.019 0.000 2.418 181 G HA2 -0.279 3.685 3.960 0.007 0.000 0.217 181 G HA3 -0.279 3.685 3.960 0.007 0.000 0.217 181 G C 1.742 176.609 174.900 -0.055 0.000 1.158 181 G CA 0.897 45.983 45.100 -0.024 0.000 0.771 181 G HN 0.405 nan 8.290 nan 0.000 0.545 182 R N -0.175 120.276 120.500 -0.082 0.000 2.066 182 R HA 0.100 4.444 4.340 0.007 0.000 0.232 182 R C 2.553 178.769 176.300 -0.139 0.000 1.131 182 R CA 0.899 56.934 56.100 -0.108 0.000 0.955 182 R CB -0.331 29.891 30.300 -0.130 0.000 0.851 182 R HN 0.341 nan 8.270 nan 0.000 0.432 183 L N 0.174 121.256 121.223 -0.235 0.000 2.093 183 L HA -0.098 4.247 4.340 0.007 0.000 0.208 183 L C 2.305 179.109 176.870 -0.109 0.000 1.085 183 L CA 1.175 55.883 54.840 -0.220 0.000 0.755 183 L CB -0.411 41.396 42.059 -0.421 0.000 0.904 183 L HN 0.232 nan 8.230 nan 0.000 0.435 184 S N 0.186 115.827 115.700 -0.098 0.000 2.442 184 S HA -0.081 4.393 4.470 0.007 0.000 0.236 184 S C 1.996 176.581 174.600 -0.025 0.000 1.007 184 S CA 1.042 59.213 58.200 -0.047 0.000 0.965 184 S CB -0.082 63.094 63.200 -0.039 0.000 0.773 184 S HN 0.487 nan 8.310 nan 0.000 0.504 185 A N 1.153 123.955 122.820 -0.030 0.000 2.169 185 A HA 0.158 4.482 4.320 0.007 0.000 0.212 185 A C 0.955 178.539 177.584 0.001 0.000 1.153 185 A CA -0.043 51.986 52.037 -0.014 0.000 0.756 185 A CB -0.117 18.872 19.000 -0.019 0.000 0.813 185 A HN 0.336 nan 8.150 nan 0.000 0.471 186 R N 0.545 121.048 120.500 0.006 0.000 2.504 186 R HA 0.075 4.419 4.340 0.007 0.000 0.291 186 R C -1.711 174.612 176.300 0.039 0.000 0.974 186 R CA -0.911 55.208 56.100 0.030 0.000 1.077 186 R CB 0.091 30.421 30.300 0.051 0.000 0.926 186 R HN 0.173 nan 8.270 nan 0.000 0.407 187 P HA -0.293 nan 4.420 nan 0.000 0.218 187 P C 0.413 177.747 177.300 0.055 0.000 1.165 187 P CA 1.691 64.816 63.100 0.041 0.000 0.922 187 P CB 0.196 31.919 31.700 0.037 0.000 0.794 188 K N -1.124 119.315 120.400 0.064 0.000 2.148 188 K HA -0.054 4.271 4.320 0.007 0.000 0.204 188 K C 2.185 178.853 176.600 0.113 0.000 1.050 188 K CA 0.819 57.154 56.287 0.081 0.000 0.942 188 K CB -0.639 31.902 32.500 0.069 0.000 0.724 188 K HN 0.143 nan 8.250 nan 0.000 0.446 189 L N 1.340 122.624 121.223 0.101 0.000 2.072 189 L HA -0.170 4.174 4.340 0.007 0.000 0.205 189 L C 2.576 179.511 176.870 0.108 0.000 1.079 189 L CA 1.325 56.240 54.840 0.126 0.000 0.752 189 L CB -0.197 41.927 42.059 0.107 0.000 0.906 189 L HN 0.162 nan 8.230 nan 0.000 0.436 190 K N 0.014 120.450 120.400 0.059 0.000 2.063 190 K HA -0.213 4.112 4.320 0.007 0.000 0.208 190 K C 1.945 178.561 176.600 0.025 0.000 1.048 190 K CA 1.499 57.799 56.287 0.023 0.000 0.928 190 K CB -0.086 32.424 32.500 0.018 0.000 0.713 190 K HN 0.352 nan 8.250 nan 0.000 0.442 191 A N 0.658 123.514 122.820 0.061 0.000 1.933 191 A HA -0.152 4.172 4.320 0.007 0.000 0.218 191 A C 1.975 179.611 177.584 0.086 0.000 1.175 191 A CA 1.302 53.378 52.037 0.064 0.000 0.628 191 A CB -0.739 18.308 19.000 0.079 0.000 0.814 191 A HN 0.544 nan 8.150 nan 0.000 0.444 192 F N 0.498 120.440 119.950 -0.013 0.000 2.146 192 F HA -0.036 4.495 4.527 0.006 0.000 0.298 192 F C 1.767 177.510 175.800 -0.095 0.000 1.096 192 F CA 1.425 59.422 58.000 -0.006 0.000 1.275 192 F CB -0.278 38.739 39.000 0.028 0.000 1.008 192 F HN 0.112 nan 8.300 nan 0.000 0.480 193 L N -0.057 120.993 121.223 -0.288 0.000 2.265 193 L HA -0.125 4.219 4.340 0.007 0.000 0.215 193 L C 2.381 179.059 176.870 -0.320 0.000 1.117 193 L CA 0.995 55.458 54.840 -0.628 0.000 0.782 193 L CB -0.839 40.979 42.059 -0.402 0.000 0.914 193 L HN 0.297 nan 8.230 nan 0.000 0.441 194 A N -0.894 121.833 122.820 -0.155 0.000 2.267 194 A HA 0.092 4.416 4.320 0.007 0.000 0.213 194 A C 1.242 178.798 177.584 -0.046 0.000 1.192 194 A CA 0.218 52.220 52.037 -0.059 0.000 0.851 194 A CB -0.107 18.877 19.000 -0.027 0.000 0.881 194 A HN 0.369 nan 8.150 nan 0.000 0.494 195 S N 0.332 115.975 115.700 -0.095 0.000 2.576 195 S HA 0.294 4.768 4.470 0.007 0.000 0.276 195 S C -1.308 173.265 174.600 -0.046 0.000 1.339 195 S CA -0.719 57.442 58.200 -0.065 0.000 1.039 195 S CB 0.911 64.068 63.200 -0.071 0.000 0.902 195 S HN 0.180 nan 8.310 nan 0.000 0.516 196 P HA -0.173 nan 4.420 nan 0.000 0.220 196 P C 1.243 178.537 177.300 -0.010 0.000 1.148 196 P CA 1.351 64.445 63.100 -0.009 0.000 0.803 196 P CB -0.059 31.638 31.700 -0.006 0.000 0.782 197 E N -1.036 119.158 120.200 -0.011 0.000 2.338 197 E HA -0.212 4.142 4.350 0.007 0.000 0.197 197 E C 1.658 178.269 176.600 0.019 0.000 1.007 197 E CA 0.672 57.085 56.400 0.022 0.000 0.849 197 E CB -0.428 29.310 29.700 0.063 0.000 0.774 197 E HN 0.266 nan 8.360 nan 0.000 0.506 198 Y N -0.031 120.131 120.300 -0.230 0.000 2.422 198 Y HA 0.082 4.637 4.550 0.008 0.000 0.291 198 Y C 2.013 177.835 175.900 -0.131 0.000 1.144 198 Y CA 0.665 58.607 58.100 -0.262 0.000 1.208 198 Y CB 0.035 38.109 38.460 -0.643 0.000 1.195 198 Y HN -0.104 nan 8.280 nan 0.000 0.535 199 V N 1.513 121.461 119.914 0.057 0.000 2.407 199 V HA -0.266 3.859 4.120 0.007 0.000 0.248 199 V C 1.236 177.291 176.094 -0.066 0.000 1.055 199 V CA 2.095 64.401 62.300 0.010 0.000 1.049 199 V CB -0.662 31.197 31.823 0.061 0.000 0.662 199 V HN 0.442 nan 8.190 nan 0.000 0.455 200 N N -0.039 118.631 118.700 -0.051 0.000 2.449 200 N HA 0.122 4.866 4.740 0.007 0.000 0.191 200 N C -0.055 175.421 175.510 -0.057 0.000 1.161 200 N CA 0.187 53.211 53.050 -0.044 0.000 0.863 200 N CB 0.114 38.588 38.487 -0.022 0.000 0.980 200 N HN 0.293 nan 8.380 nan 0.000 0.458 201 L N 2.081 123.245 121.223 -0.099 0.000 2.309 201 L HA 0.451 4.795 4.340 0.007 0.000 0.282 201 L C -2.092 174.708 176.870 -0.116 0.000 1.036 201 L CA -2.193 52.594 54.840 -0.087 0.000 0.806 201 L CB 1.340 43.349 42.059 -0.082 0.000 1.220 201 L HN -0.063 nan 8.230 nan 0.000 0.429 202 P HA 0.209 nan 4.420 nan 0.000 0.274 202 P C 1.004 178.264 177.300 -0.067 0.000 1.231 202 P CA -0.180 62.874 63.100 -0.076 0.000 0.790 202 P CB 1.095 32.757 31.700 -0.063 0.000 0.951 203 I N 0.685 121.219 120.570 -0.060 0.000 2.202 203 I HA -0.214 3.960 4.170 0.007 0.000 0.242 203 I C 1.005 177.150 176.117 0.048 0.000 1.091 203 I CA 1.636 62.928 61.300 -0.014 0.000 1.368 203 I CB -0.378 37.631 38.000 0.015 0.000 1.058 203 I HN 0.450 nan 8.210 nan 0.000 0.410 204 N N -0.965 117.737 118.700 0.002 0.000 2.619 204 N HA 0.394 5.139 4.740 0.007 0.000 0.294 204 N C 0.558 176.053 175.510 -0.024 0.000 1.279 204 N CA -0.153 52.906 53.050 0.014 0.000 0.867 204 N CB 0.984 39.364 38.487 -0.177 0.000 1.329 204 N HN -0.031 nan 8.380 nan 0.000 0.557 205 G N -0.770 108.057 108.800 0.045 0.000 3.088 205 G HA2 -0.075 3.889 3.960 0.007 0.000 0.217 205 G HA3 -0.075 3.889 3.960 0.007 0.000 0.217 205 G C 0.333 175.199 174.900 -0.056 0.000 1.159 205 G CA -0.025 45.069 45.100 -0.010 0.000 0.760 205 G HN 0.658 nan 8.290 nan 0.000 0.550 206 N N -0.405 118.199 118.700 -0.159 0.000 2.204 206 N HA 0.196 4.940 4.740 0.007 0.000 0.219 206 N C 1.315 176.692 175.510 -0.222 0.000 1.151 206 N CA 0.088 53.029 53.050 -0.183 0.000 0.867 206 N CB 0.119 38.465 38.487 -0.236 0.000 1.043 206 N HN 0.264 nan 8.380 nan 0.000 0.516 207 G N 0.230 108.904 108.800 -0.210 0.000 2.148 207 G HA2 -0.305 3.660 3.960 0.007 0.000 0.254 207 G HA3 -0.305 3.660 3.960 0.007 0.000 0.254 207 G C -0.374 174.357 174.900 -0.281 0.000 0.981 207 G CA 0.402 45.382 45.100 -0.201 0.000 0.670 207 G HN 0.499 nan 8.290 nan 0.000 0.528 208 K N -0.004 120.165 120.400 -0.386 0.000 2.208 208 K HA 0.713 5.038 4.320 0.007 0.000 0.247 208 K C 0.335 176.696 176.600 -0.398 0.000 0.953 208 K CA -0.517 55.436 56.287 -0.556 0.000 0.837 208 K CB 1.592 33.585 32.500 -0.846 0.000 1.131 208 K HN 0.605 nan 8.250 nan 0.000 0.431 209 Q N 0.000 119.613 119.800 -0.312 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 209 Q CA 0.000 55.767 55.803 -0.060 0.000 1.022 209 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481