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 1k8a_1_N DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRE AWKRPKEGQI AELMWHRMQE WRNEPAVVRI ERPTRLDRAR DATA SEQUENCE SLGYKAKQGI IVVRVAIRKG SSRRTRFNKG RRSKRMMVNR ITRKKNIQRI DATA SEQUENCE AEERANRKFP NLRVLNSYSV GEDGRHKWHE VILIDPDHPA IKSDDQLSWI DATA SEQUENCE SRTRHRLRTF RGLTSAGRRC RGLRGQGKGS EKVRPSLRVN GAKA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.055 0.000 1.274 1 A CA 0.000 52.062 52.037 0.041 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 R N 0.981 121.521 120.500 0.067 0.000 2.583 2 R HA 0.280 4.620 4.340 0.000 0.000 0.274 2 R C 0.926 177.310 176.300 0.140 0.000 0.998 2 R CA 0.880 57.026 56.100 0.077 0.000 1.081 2 R CB 0.292 30.623 30.300 0.050 0.000 0.940 2 R HN 0.926 nan 8.270 nan 0.000 0.413 3 S N 1.769 117.545 115.700 0.128 0.000 2.614 3 S HA 0.219 4.689 4.470 0.000 0.000 0.265 3 S C 1.247 175.962 174.600 0.192 0.000 1.303 3 S CA -0.308 57.973 58.200 0.134 0.000 1.000 3 S CB 1.753 65.075 63.200 0.204 0.000 0.935 3 S HN 0.668 nan 8.310 nan 0.000 0.551 4 A N 1.105 123.924 122.820 -0.001 0.000 1.930 4 A HA 0.052 4.372 4.320 0.000 0.000 0.217 4 A C 1.801 179.461 177.584 0.125 0.000 1.175 4 A CA 1.114 53.147 52.037 -0.007 0.000 0.627 4 A CB -1.359 17.482 19.000 -0.266 0.000 0.815 4 A HN 0.934 nan 8.150 nan 0.000 0.443 5 Y N 1.321 121.708 120.300 0.146 0.000 2.114 5 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 5 Y C 3.104 179.065 175.900 0.103 0.000 1.165 5 Y CA 1.575 59.734 58.100 0.098 0.000 1.148 5 Y CB -0.488 38.001 38.460 0.050 0.000 0.972 5 Y HN 0.496 nan 8.280 nan 0.000 0.504 6 S N -0.479 115.361 115.700 0.233 0.000 2.441 6 S HA -0.289 4.181 4.470 0.000 0.000 0.242 6 S C 1.464 176.033 174.600 -0.053 0.000 1.018 6 S CA 1.582 59.805 58.200 0.039 0.000 0.988 6 S CB -1.006 62.142 63.200 -0.088 0.000 0.778 6 S HN 0.519 nan 8.310 nan 0.000 0.498 7 Y N 1.231 121.573 120.300 0.069 0.000 2.314 7 Y HA 0.305 4.855 4.550 0.000 0.000 0.294 7 Y C 2.304 178.256 175.900 0.086 0.000 1.119 7 Y CA 0.380 58.513 58.100 0.055 0.000 1.179 7 Y CB -0.342 38.134 38.460 0.027 0.000 1.025 7 Y HN 0.234 nan 8.280 nan 0.000 0.541 8 I N -0.191 120.539 120.570 0.267 0.000 2.226 8 I HA -0.322 3.848 4.170 0.000 0.000 0.245 8 I C 2.611 178.893 176.117 0.274 0.000 1.100 8 I CA 1.467 62.923 61.300 0.260 0.000 1.374 8 I CB -0.351 37.780 38.000 0.218 0.000 1.057 8 I HN 0.126 nan 8.210 nan 0.000 0.413 9 R N 1.002 121.606 120.500 0.174 0.000 2.066 9 R HA -0.225 4.115 4.340 0.000 0.000 0.232 9 R C 2.295 178.673 176.300 0.131 0.000 1.131 9 R CA 1.695 57.873 56.100 0.130 0.000 0.955 9 R CB -0.110 30.225 30.300 0.057 0.000 0.851 9 R HN 0.128 nan 8.270 nan 0.000 0.432 10 E N 0.365 120.605 120.200 0.068 0.000 2.085 10 E HA -0.164 4.186 4.350 0.000 0.000 0.194 10 E C 1.660 178.289 176.600 0.048 0.000 0.994 10 E CA 1.808 58.223 56.400 0.024 0.000 0.801 10 E CB -0.255 29.415 29.700 -0.051 0.000 0.743 10 E HN 0.464 nan 8.360 nan 0.000 0.453 11 A N -0.681 122.186 122.820 0.077 0.000 1.902 11 A HA -0.148 4.172 4.320 0.000 0.000 0.217 11 A C 1.950 179.480 177.584 -0.090 0.000 1.181 11 A CA 1.366 53.401 52.037 -0.002 0.000 0.623 11 A CB -1.118 17.887 19.000 0.009 0.000 0.818 11 A HN 0.471 nan 8.150 nan 0.000 0.443 12 W N 0.389 121.697 121.300 0.015 0.000 2.825 12 W HA 0.085 4.745 4.660 -0.000 0.000 0.243 12 W C 1.957 178.485 176.519 0.016 0.000 1.293 12 W CA 0.944 58.300 57.345 0.018 0.000 1.403 12 W CB 0.134 29.601 29.460 0.013 0.000 1.134 12 W HN 0.287 nan 8.180 nan 0.000 0.666 13 K N 0.203 120.685 120.400 0.137 0.000 2.211 13 K HA -0.040 4.280 4.320 0.000 0.000 0.203 13 K C 0.550 177.178 176.600 0.047 0.000 1.050 13 K CA 0.887 57.230 56.287 0.093 0.000 0.945 13 K CB -0.057 32.475 32.500 0.054 0.000 0.732 13 K HN 0.059 nan 8.250 nan 0.000 0.451 14 R N 0.708 121.202 120.500 -0.010 0.000 2.653 14 R HA 0.132 4.472 4.340 0.000 0.000 0.269 14 R C -2.313 173.916 176.300 -0.119 0.000 1.603 14 R CA -1.072 55.004 56.100 -0.041 0.000 1.671 14 R CB 0.906 31.183 30.300 -0.038 0.000 1.300 14 R HN -0.009 nan 8.270 nan 0.000 0.668 15 P HA -0.164 nan 4.420 nan 0.000 0.234 15 P C 0.132 177.302 177.300 -0.217 0.000 1.162 15 P CA 1.083 63.986 63.100 -0.329 0.000 0.759 15 P CB 0.295 31.803 31.700 -0.321 0.000 0.813 16 K N -0.743 119.584 120.400 -0.121 0.000 2.373 16 K HA 0.142 4.462 4.320 0.000 0.000 0.202 16 K C 0.526 177.073 176.600 -0.089 0.000 1.025 16 K CA -0.011 56.226 56.287 -0.083 0.000 1.115 16 K CB 0.602 33.081 32.500 -0.035 0.000 0.858 16 K HN 0.211 nan 8.250 nan 0.000 0.525 17 E N 0.103 120.237 120.200 -0.110 0.000 2.281 17 E HA 0.340 4.690 4.350 0.000 0.000 0.262 17 E C 0.596 177.127 176.600 -0.115 0.000 0.933 17 E CA -0.460 55.882 56.400 -0.096 0.000 0.809 17 E CB 1.358 31.013 29.700 -0.074 0.000 1.242 17 E HN 0.163 nan 8.360 nan 0.000 0.418 18 G N 1.354 110.096 108.800 -0.097 0.000 2.564 18 G HA2 -0.401 3.559 3.960 0.000 0.000 0.309 18 G HA3 -0.401 3.559 3.960 0.000 0.000 0.309 18 G C 0.880 175.705 174.900 -0.125 0.000 1.320 18 G CA 0.917 45.959 45.100 -0.097 0.000 0.941 18 G HN 0.599 nan 8.290 nan 0.000 0.543 19 Q N -0.911 118.821 119.800 -0.113 0.000 2.096 19 Q HA -0.168 4.172 4.340 0.000 0.000 0.208 19 Q C 2.769 178.667 176.000 -0.170 0.000 0.993 19 Q CA 1.825 57.552 55.803 -0.127 0.000 0.862 19 Q CB -0.127 28.559 28.738 -0.088 0.000 0.915 19 Q HN 0.605 nan 8.270 nan 0.000 0.416 20 I N 0.343 120.796 120.570 -0.194 0.000 2.335 20 I HA -0.279 3.891 4.170 0.000 0.000 0.251 20 I C 2.103 178.052 176.117 -0.280 0.000 1.129 20 I CA 0.998 62.131 61.300 -0.277 0.000 1.402 20 I CB -0.142 37.587 38.000 -0.452 0.000 1.069 20 I HN 0.162 nan 8.210 nan 0.000 0.424 21 A N 0.193 122.875 122.820 -0.230 0.000 1.902 21 A HA -0.299 4.021 4.320 0.000 0.000 0.217 21 A C 2.275 179.763 177.584 -0.160 0.000 1.181 21 A CA 2.057 53.987 52.037 -0.179 0.000 0.623 21 A CB -0.663 18.250 19.000 -0.146 0.000 0.818 21 A HN 0.624 nan 8.150 nan 0.000 0.443 22 E N -0.372 119.699 120.200 -0.216 0.000 2.152 22 E HA -0.056 4.294 4.350 0.000 0.000 0.192 22 E C 1.888 178.220 176.600 -0.447 0.000 0.983 22 E CA 0.490 56.708 56.400 -0.305 0.000 0.818 22 E CB -0.150 29.343 29.700 -0.345 0.000 0.758 22 E HN 0.636 nan 8.360 nan 0.000 0.467 23 L N 0.154 121.172 121.223 -0.341 0.000 2.027 23 L HA -0.200 4.140 4.340 0.000 0.000 0.206 23 L C 2.603 179.335 176.870 -0.230 0.000 1.074 23 L CA 0.715 55.387 54.840 -0.280 0.000 0.745 23 L CB -0.409 41.549 42.059 -0.168 0.000 0.898 23 L HN 0.304 nan 8.230 nan 0.000 0.433 24 M N -1.032 118.436 119.600 -0.219 0.000 2.065 24 M HA -0.287 4.193 4.480 0.000 0.000 0.259 24 M C 2.156 178.351 176.300 -0.176 0.000 1.071 24 M CA 1.881 57.035 55.300 -0.242 0.000 1.109 24 M CB -1.565 30.936 32.600 -0.165 0.000 1.313 24 M HN 0.395 nan 8.290 nan 0.000 0.408 25 W N 0.851 122.020 121.300 -0.219 0.000 2.308 25 W HA -0.247 4.413 4.660 -0.000 0.000 0.301 25 W C 2.319 178.802 176.519 -0.061 0.000 1.220 25 W CA 2.259 59.530 57.345 -0.123 0.000 1.240 25 W CB -0.515 28.889 29.460 -0.094 0.000 1.142 25 W HN 0.422 nan 8.180 nan 0.000 0.521 26 H N -1.172 117.903 119.070 0.007 0.000 2.260 26 H HA -0.049 4.507 4.556 0.000 0.000 0.304 26 H C 2.444 177.551 175.328 -0.368 0.000 1.059 26 H CA 1.269 57.238 56.048 -0.132 0.000 1.305 26 H CB -0.286 29.458 29.762 -0.031 0.000 1.388 26 H HN -0.039 nan 8.280 nan 0.000 0.496 27 R N 0.682 120.984 120.500 -0.330 0.000 2.143 27 R HA -0.226 4.114 4.340 0.000 0.000 0.239 27 R C 2.547 178.241 176.300 -1.010 0.000 1.126 27 R CA 2.171 57.803 56.100 -0.778 0.000 0.927 27 R CB -0.447 29.131 30.300 -1.203 0.000 0.860 27 R HN 0.321 nan 8.270 nan 0.000 0.433 28 M N 0.586 119.568 119.600 -1.030 0.000 2.128 28 M HA -0.354 4.126 4.480 0.000 0.000 0.253 28 M C 2.351 178.414 176.300 -0.395 0.000 1.079 28 M CA 1.874 56.738 55.300 -0.727 0.000 1.082 28 M CB -0.593 31.754 32.600 -0.421 0.000 1.335 28 M HN 0.309 nan 8.290 nan 0.000 0.401 29 Q N -0.134 119.434 119.800 -0.387 0.000 2.135 29 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 29 Q C 1.850 177.750 176.000 -0.167 0.000 0.981 29 Q CA 1.584 57.225 55.803 -0.271 0.000 0.856 29 Q CB -0.140 28.390 28.738 -0.346 0.000 0.902 29 Q HN 0.629 nan 8.270 nan 0.000 0.425 30 E N -0.591 119.491 120.200 -0.196 0.000 2.112 30 E HA -0.142 4.208 4.350 0.000 0.000 0.190 30 E C 1.671 178.315 176.600 0.074 0.000 0.979 30 E CA 0.502 56.863 56.400 -0.065 0.000 0.814 30 E CB 0.011 29.670 29.700 -0.068 0.000 0.762 30 E HN 0.396 nan 8.360 nan 0.000 0.460 31 W N 1.487 122.652 121.300 -0.225 0.000 2.335 31 W HA -0.101 4.559 4.660 -0.000 0.000 0.311 31 W C 2.088 178.547 176.519 -0.099 0.000 1.213 31 W CA 0.761 57.937 57.345 -0.281 0.000 1.274 31 W CB -0.770 28.244 29.460 -0.743 0.000 1.148 31 W HN 0.034 nan 8.180 nan 0.000 0.498 32 R N -0.103 120.496 120.500 0.164 0.000 2.200 32 R HA -0.129 4.211 4.340 0.000 0.000 0.234 32 R C 1.372 177.779 176.300 0.179 0.000 1.127 32 R CA 1.193 57.405 56.100 0.186 0.000 0.989 32 R CB -0.394 29.998 30.300 0.154 0.000 0.869 32 R HN 0.125 nan 8.270 nan 0.000 0.459 33 N N 0.454 119.228 118.700 0.123 0.000 2.280 33 N HA 0.017 4.757 4.740 0.000 0.000 0.192 33 N C -0.274 175.297 175.510 0.101 0.000 1.109 33 N CA 0.369 53.477 53.050 0.096 0.000 0.855 33 N CB 0.501 39.021 38.487 0.054 0.000 0.974 33 N HN 0.347 nan 8.380 nan 0.000 0.482 34 E N 1.250 121.526 120.200 0.128 0.000 2.280 34 E HA 0.258 4.608 4.350 0.000 0.000 0.261 34 E C -1.881 174.789 176.600 0.118 0.000 1.088 34 E CA -1.607 54.858 56.400 0.108 0.000 0.915 34 E CB 0.611 30.368 29.700 0.096 0.000 1.141 34 E HN 0.099 nan 8.360 nan 0.000 0.433 35 P HA 0.011 nan 4.420 nan 0.000 0.293 35 P C -0.059 177.299 177.300 0.097 0.000 1.298 35 P CA -0.033 63.115 63.100 0.080 0.000 0.757 35 P CB 0.459 32.188 31.700 0.048 0.000 1.262 36 A N -0.438 122.426 122.820 0.073 0.000 1.897 36 A HA 0.082 4.402 4.320 0.000 0.000 0.215 36 A C 0.994 178.616 177.584 0.063 0.000 1.181 36 A CA 1.326 53.406 52.037 0.072 0.000 0.620 36 A CB -0.665 18.360 19.000 0.042 0.000 0.821 36 A HN 0.331 nan 8.150 nan 0.000 0.443 37 V N 0.459 120.400 119.914 0.045 0.000 2.447 37 V HA 0.422 4.542 4.120 0.000 0.000 0.292 37 V C -1.069 175.062 176.094 0.061 0.000 1.021 37 V CA -0.486 61.848 62.300 0.056 0.000 0.850 37 V CB 1.462 33.315 31.823 0.050 0.000 1.005 37 V HN 0.050 nan 8.190 nan 0.000 0.426 38 V N 5.650 125.596 119.914 0.054 0.000 2.409 38 V HA 0.489 4.609 4.120 0.000 0.000 0.291 38 V C 0.311 176.450 176.094 0.074 0.000 1.020 38 V CA -0.738 61.594 62.300 0.053 0.000 0.848 38 V CB 1.978 33.805 31.823 0.007 0.000 0.990 38 V HN 0.886 nan 8.190 nan 0.000 0.430 39 R N 6.253 126.835 120.500 0.138 0.000 2.347 39 R HA 0.486 4.827 4.340 0.000 0.000 0.304 39 R C -0.466 175.864 176.300 0.050 0.000 1.072 39 R CA -0.204 55.967 56.100 0.119 0.000 0.980 39 R CB 0.491 30.904 30.300 0.188 0.000 0.986 39 R HN 0.786 nan 8.270 nan 0.000 0.448 40 I N 0.875 121.453 120.570 0.013 0.000 2.474 40 I HA 0.307 4.477 4.170 0.000 0.000 0.294 40 I C 0.454 176.585 176.117 0.023 0.000 1.005 40 I CA -0.868 60.443 61.300 0.017 0.000 1.113 40 I CB 2.266 40.267 38.000 0.001 0.000 1.289 40 I HN 0.691 nan 8.210 nan 0.000 0.436 41 E N 2.969 123.191 120.200 0.037 0.000 2.118 41 E HA -0.060 4.290 4.350 0.000 0.000 0.195 41 E C 0.078 176.714 176.600 0.060 0.000 0.992 41 E CA 1.198 57.625 56.400 0.046 0.000 0.804 41 E CB 0.340 30.068 29.700 0.046 0.000 0.741 41 E HN 0.477 nan 8.360 nan 0.000 0.458 42 R N 0.006 120.533 120.500 0.044 0.000 2.686 42 R HA 0.353 4.693 4.340 0.000 0.000 0.283 42 R C -2.718 173.568 176.300 -0.023 0.000 0.978 42 R CA -2.460 53.653 56.100 0.023 0.000 0.897 42 R CB 1.175 31.497 30.300 0.037 0.000 1.192 42 R HN -0.104 nan 8.270 nan 0.000 0.457 43 P HA 0.145 nan 4.420 nan 0.000 0.271 43 P C 0.414 177.696 177.300 -0.029 0.000 1.226 43 P CA 0.008 63.041 63.100 -0.112 0.000 0.765 43 P CB 0.645 32.129 31.700 -0.361 0.000 0.835 44 T N 2.444 117.036 114.554 0.064 0.000 2.833 44 T HA -0.117 4.233 4.350 0.000 0.000 0.269 44 T C 0.734 175.434 174.700 -0.000 0.000 1.054 44 T CA 1.334 63.499 62.100 0.108 0.000 1.135 44 T CB -0.229 68.778 68.868 0.231 0.000 0.869 44 T HN 0.374 nan 8.240 nan 0.000 0.466 45 R N 1.095 121.481 120.500 -0.189 0.000 2.664 45 R HA 0.389 4.729 4.340 0.000 0.000 0.281 45 R C 0.959 177.020 176.300 -0.398 0.000 1.383 45 R CA -0.232 55.605 56.100 -0.438 0.000 1.563 45 R CB 0.235 29.971 30.300 -0.939 0.000 1.131 45 R HN 0.218 nan 8.270 nan 0.000 0.599 46 L N 1.827 122.933 121.223 -0.195 0.000 2.021 46 L HA -0.329 4.011 4.340 0.000 0.000 0.215 46 L C 2.042 178.792 176.870 -0.200 0.000 1.074 46 L CA 2.136 56.877 54.840 -0.166 0.000 0.760 46 L CB -0.164 41.922 42.059 0.045 0.000 0.889 46 L HN 0.657 nan 8.230 nan 0.000 0.433 47 D N -0.815 119.509 120.400 -0.126 0.000 2.087 47 D HA -0.288 4.352 4.640 0.000 0.000 0.192 47 D C 2.088 178.224 176.300 -0.274 0.000 0.993 47 D CA 1.089 54.975 54.000 -0.189 0.000 0.828 47 D CB -0.611 40.162 40.800 -0.045 0.000 0.968 47 D HN 0.148 nan 8.370 nan 0.000 0.448 48 R N 1.168 121.448 120.500 -0.366 0.000 2.115 48 R HA -0.136 4.204 4.340 0.000 0.000 0.239 48 R C 2.514 178.569 176.300 -0.408 0.000 1.133 48 R CA 1.943 57.747 56.100 -0.493 0.000 0.935 48 R CB -1.320 28.404 30.300 -0.961 0.000 0.853 48 R HN 0.415 nan 8.270 nan 0.000 0.433 49 A N 1.000 123.555 122.820 -0.440 0.000 1.865 49 A HA -0.188 4.132 4.320 0.000 0.000 0.217 49 A C 2.313 179.897 177.584 -0.000 0.000 1.191 49 A CA 1.747 53.695 52.037 -0.149 0.000 0.623 49 A CB -0.495 18.331 19.000 -0.290 0.000 0.826 49 A HN 0.354 nan 8.150 nan 0.000 0.444 50 R N -0.701 119.769 120.500 -0.051 0.000 2.091 50 R HA -0.123 4.217 4.340 0.000 0.000 0.238 50 R C 2.585 178.850 176.300 -0.058 0.000 1.136 50 R CA 1.533 57.630 56.100 -0.006 0.000 0.959 50 R CB -0.569 29.624 30.300 -0.179 0.000 0.856 50 R HN 0.536 nan 8.270 nan 0.000 0.437 51 S N 0.651 116.282 115.700 -0.115 0.000 2.419 51 S HA -0.016 4.454 4.470 0.000 0.000 0.233 51 S C 1.798 176.378 174.600 -0.033 0.000 1.016 51 S CA 0.813 58.961 58.200 -0.086 0.000 0.974 51 S CB 0.023 63.159 63.200 -0.107 0.000 0.786 51 S HN 0.236 nan 8.310 nan 0.000 0.492 52 L N -0.515 120.703 121.223 -0.009 0.000 2.446 52 L HA 0.272 4.612 4.340 0.000 0.000 0.219 52 L C 1.875 178.789 176.870 0.074 0.000 1.116 52 L CA 0.840 55.705 54.840 0.042 0.000 0.844 52 L CB -0.090 42.018 42.059 0.083 0.000 0.970 52 L HN 0.591 nan 8.230 nan 0.000 0.457 53 G N -1.823 107.025 108.800 0.080 0.000 2.902 53 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 53 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 53 G C -0.014 174.927 174.900 0.069 0.000 0.976 53 G CA -0.568 44.581 45.100 0.082 0.000 0.794 53 G HN 0.112 nan 8.290 nan 0.000 0.557 54 Y N 2.210 122.497 120.300 -0.022 0.000 2.550 54 Y HA 0.522 5.072 4.550 -0.000 0.000 0.343 54 Y C 0.281 176.156 175.900 -0.042 0.000 1.245 54 Y CA 0.672 58.753 58.100 -0.032 0.000 1.462 54 Y CB 0.550 38.996 38.460 -0.023 0.000 1.340 54 Y HN 0.057 nan 8.280 nan 0.000 0.604 55 K N 3.955 123.773 120.400 -0.969 0.000 2.561 55 K HA 0.484 4.804 4.320 0.000 0.000 0.254 55 K C -1.433 174.664 176.600 -0.839 0.000 0.942 55 K CA -0.701 55.214 56.287 -0.621 0.000 0.818 55 K CB 1.740 34.052 32.500 -0.314 0.000 1.306 55 K HN 0.711 nan 8.250 nan 0.000 0.435 56 A N 3.726 126.292 122.820 -0.423 0.000 2.897 56 A HA 0.082 4.402 4.320 0.000 0.000 0.287 56 A C -0.134 177.334 177.584 -0.194 0.000 1.748 56 A CA 0.751 52.659 52.037 -0.215 0.000 1.397 56 A CB -0.450 18.555 19.000 0.008 0.000 1.049 56 A HN 0.624 nan 8.150 nan 0.000 0.592 57 K N 1.083 121.328 120.400 -0.258 0.000 2.509 57 K HA 0.347 4.667 4.320 0.000 0.000 0.266 57 K C -0.652 175.822 176.600 -0.210 0.000 0.987 57 K CA -0.706 55.464 56.287 -0.195 0.000 0.868 57 K CB 1.309 33.693 32.500 -0.194 0.000 1.421 57 K HN 0.665 nan 8.250 nan 0.000 0.444 58 Q N 0.276 119.946 119.800 -0.216 0.000 2.332 58 Q HA 0.239 4.579 4.340 0.000 0.000 0.263 58 Q C 0.504 176.236 176.000 -0.446 0.000 0.979 58 Q CA 1.033 56.628 55.803 -0.347 0.000 0.885 58 Q CB 0.915 29.400 28.738 -0.422 0.000 1.218 58 Q HN 0.948 nan 8.270 nan 0.000 0.405 59 G N 2.569 111.107 108.800 -0.436 0.000 2.175 59 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 59 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 59 G C 0.020 174.792 174.900 -0.213 0.000 0.982 59 G CA -0.477 44.438 45.100 -0.309 0.000 0.641 59 G HN 0.560 nan 8.290 nan 0.000 0.527 60 I N 1.048 121.488 120.570 -0.218 0.000 2.355 60 I HA 0.556 4.726 4.170 0.000 0.000 0.288 60 I C -0.224 175.806 176.117 -0.145 0.000 0.999 60 I CA -0.986 60.196 61.300 -0.197 0.000 1.163 60 I CB 1.256 39.088 38.000 -0.280 0.000 1.316 60 I HN -0.059 nan 8.210 nan 0.000 0.454 61 I N 6.894 127.374 120.570 -0.150 0.000 2.693 61 I HA 0.536 4.706 4.170 0.000 0.000 0.303 61 I C -0.227 175.808 176.117 -0.136 0.000 1.025 61 I CA -0.700 60.498 61.300 -0.170 0.000 1.086 61 I CB 2.142 39.939 38.000 -0.339 0.000 1.268 61 I HN 0.116 nan 8.210 nan 0.000 0.440 62 V N 4.810 124.660 119.914 -0.108 0.000 2.962 62 V HA 0.809 4.929 4.120 0.000 0.000 0.313 62 V C -0.849 175.164 176.094 -0.135 0.000 1.099 62 V CA -0.715 61.529 62.300 -0.092 0.000 0.971 62 V CB 2.493 34.307 31.823 -0.016 0.000 1.028 62 V HN 0.456 nan 8.190 nan 0.000 0.430 63 V N 2.441 122.271 119.914 -0.140 0.000 3.000 63 V HA 0.519 4.639 4.120 0.000 0.000 0.300 63 V C -0.610 175.410 176.094 -0.124 0.000 1.251 63 V CA -0.858 61.390 62.300 -0.087 0.000 0.972 63 V CB 2.251 34.073 31.823 -0.003 0.000 1.065 63 V HN 0.916 nan 8.190 nan 0.000 0.431 64 R N 1.969 122.389 120.500 -0.134 0.000 2.407 64 R HA 0.838 5.178 4.340 0.000 0.000 0.303 64 R C -1.675 174.576 176.300 -0.081 0.000 0.981 64 R CA -0.303 55.673 56.100 -0.207 0.000 0.905 64 R CB 1.791 31.834 30.300 -0.428 0.000 1.099 64 R HN 0.552 nan 8.270 nan 0.000 0.459 65 V N 3.071 122.981 119.914 -0.007 0.000 2.604 65 V HA 0.618 4.738 4.120 0.000 0.000 0.305 65 V C -0.505 175.676 176.094 0.144 0.000 1.043 65 V CA -0.864 61.475 62.300 0.064 0.000 0.888 65 V CB 1.699 33.541 31.823 0.031 0.000 0.995 65 V HN 0.957 nan 8.190 nan 0.000 0.429 66 A N 6.107 129.004 122.820 0.128 0.000 2.304 66 A HA 0.907 5.227 4.320 0.000 0.000 0.323 66 A C -0.832 176.726 177.584 -0.044 0.000 1.195 66 A CA -0.449 51.589 52.037 0.002 0.000 0.826 66 A CB 0.594 19.703 19.000 0.181 0.000 1.184 66 A HN 0.601 nan 8.150 nan 0.000 0.496 67 I N 2.349 122.838 120.570 -0.135 0.000 2.730 67 I HA 0.439 4.609 4.170 0.000 0.000 0.298 67 I C 0.118 176.133 176.117 -0.171 0.000 1.089 67 I CA -0.840 60.399 61.300 -0.102 0.000 1.041 67 I CB 1.899 39.869 38.000 -0.051 0.000 1.235 67 I HN 0.922 nan 8.210 nan 0.000 0.423 68 R N 4.101 124.508 120.500 -0.155 0.000 2.543 68 R HA 0.304 4.644 4.340 0.000 0.000 0.277 68 R C -0.606 175.617 176.300 -0.128 0.000 1.074 68 R CA -0.202 55.786 56.100 -0.187 0.000 1.076 68 R CB 0.551 30.765 30.300 -0.144 0.000 0.993 68 R HN 0.538 nan 8.270 nan 0.000 0.459 69 K N 0.964 121.287 120.400 -0.128 0.000 2.120 69 K HA 0.453 4.773 4.320 0.000 0.000 0.245 69 K C 0.364 176.936 176.600 -0.047 0.000 1.024 69 K CA 0.539 56.784 56.287 -0.070 0.000 0.906 69 K CB 0.414 32.881 32.500 -0.056 0.000 1.051 69 K HN 0.927 nan 8.250 nan 0.000 0.491 70 G N 0.160 108.946 108.800 -0.022 0.000 2.548 70 G HA2 -0.233 3.727 3.960 0.000 0.000 0.208 70 G HA3 -0.233 3.727 3.960 0.000 0.000 0.208 70 G C -0.253 174.643 174.900 -0.008 0.000 1.308 70 G CA -0.270 44.822 45.100 -0.013 0.000 0.924 70 G HN 0.749 nan 8.290 nan 0.000 0.540 71 S N -0.889 114.808 115.700 -0.005 0.000 2.661 71 S HA 0.662 5.132 4.470 0.000 0.000 0.265 71 S C 1.018 175.615 174.600 -0.005 0.000 1.225 71 S CA 0.930 59.129 58.200 -0.001 0.000 0.986 71 S CB 1.295 64.496 63.200 0.003 0.000 1.008 71 S HN 2.388 nan 8.310 nan 0.000 0.565 72 S N -0.086 115.614 115.700 -0.000 0.000 2.558 72 S HA 0.142 4.612 4.470 0.000 0.000 0.293 72 S C -0.155 174.443 174.600 -0.003 0.000 1.292 72 S CA -0.344 57.856 58.200 -0.000 0.000 1.063 72 S CB -0.341 62.863 63.200 0.006 0.000 0.831 72 S HN 0.593 nan 8.310 nan 0.000 0.499 73 R N 3.223 123.719 120.500 -0.007 0.000 2.565 73 R HA 0.307 4.647 4.340 0.000 0.000 0.286 73 R C 0.060 176.357 176.300 -0.005 0.000 1.256 73 R CA 0.005 56.098 56.100 -0.011 0.000 1.238 73 R CB 0.019 30.309 30.300 -0.017 0.000 1.153 73 R HN 0.557 nan 8.270 nan 0.000 0.553 74 R N 1.456 121.956 120.500 -0.001 0.000 2.310 74 R HA 0.314 4.654 4.340 0.000 0.000 0.324 74 R C -0.713 175.588 176.300 0.002 0.000 0.955 74 R CA -0.360 55.744 56.100 0.006 0.000 0.830 74 R CB 1.080 31.390 30.300 0.017 0.000 1.154 74 R HN 0.370 nan 8.270 nan 0.000 0.458 75 T N 4.243 118.796 114.554 -0.001 0.000 2.916 75 T HA 0.035 4.385 4.350 0.000 0.000 0.303 75 T C 0.421 175.112 174.700 -0.014 0.000 1.025 75 T CA 0.096 62.187 62.100 -0.015 0.000 1.142 75 T CB 0.434 69.294 68.868 -0.012 0.000 0.947 75 T HN 0.480 nan 8.240 nan 0.000 0.544 76 R N 2.228 122.691 120.500 -0.062 0.000 2.594 76 R HA 0.252 4.592 4.340 0.000 0.000 0.272 76 R C 0.092 176.299 176.300 -0.153 0.000 1.074 76 R CA -0.713 55.317 56.100 -0.117 0.000 1.105 76 R CB 0.194 30.345 30.300 -0.248 0.000 1.008 76 R HN 0.628 nan 8.270 nan 0.000 0.472 77 F N 2.839 122.788 119.950 -0.002 0.000 2.612 77 F HA 0.072 4.599 4.527 0.000 0.000 0.389 77 F C 0.033 175.831 175.800 -0.002 0.000 1.055 77 F CA -0.429 57.570 58.000 -0.002 0.000 1.232 77 F CB 0.283 39.282 39.000 -0.002 0.000 1.044 77 F HN 0.490 nan 8.300 nan 0.000 0.560 78 N N 2.757 121.485 118.700 0.047 0.000 2.270 78 N HA 0.128 4.868 4.740 0.000 0.000 0.198 78 N C -0.515 175.047 175.510 0.086 0.000 1.117 78 N CA 0.060 53.108 53.050 -0.002 0.000 0.845 78 N CB 0.185 38.670 38.487 -0.005 0.000 0.980 78 N HN 0.569 nan 8.380 nan 0.000 0.486 79 K N -1.497 119.036 120.400 0.221 0.000 2.373 79 K HA 0.417 4.737 4.320 0.000 0.000 0.274 79 K C -0.167 176.577 176.600 0.240 0.000 1.024 79 K CA -1.025 55.374 56.287 0.186 0.000 0.867 79 K CB 0.279 32.842 32.500 0.105 0.000 1.524 79 K HN -0.087 nan 8.250 nan 0.000 0.406 80 G N 1.118 109.979 108.800 0.102 0.000 2.265 80 G HA2 0.210 4.170 3.960 0.000 0.000 0.240 80 G HA3 0.210 4.170 3.960 0.000 0.000 0.240 80 G C -0.406 174.437 174.900 -0.094 0.000 1.270 80 G CA 0.417 45.526 45.100 0.015 0.000 0.901 80 G HN 0.214 nan 8.290 nan 0.000 0.507 81 R N 0.074 120.408 120.500 -0.277 0.000 2.626 81 R HA 0.315 4.655 4.340 0.000 0.000 0.274 81 R C 0.137 176.227 176.300 -0.350 0.000 1.031 81 R CA -0.880 54.969 56.100 -0.419 0.000 0.898 81 R CB 1.336 31.081 30.300 -0.925 0.000 1.222 81 R HN 0.811 nan 8.270 nan 0.000 0.455 82 R N 1.237 121.599 120.500 -0.230 0.000 2.539 82 R HA 0.237 4.577 4.340 0.000 0.000 0.275 82 R C 0.720 176.908 176.300 -0.187 0.000 1.077 82 R CA 0.192 56.196 56.100 -0.161 0.000 1.097 82 R CB 0.788 31.028 30.300 -0.100 0.000 1.018 82 R HN 0.817 nan 8.270 nan 0.000 0.483 83 S N 1.557 117.179 115.700 -0.131 0.000 2.393 83 S HA -0.311 4.159 4.470 0.000 0.000 0.234 83 S C 1.747 176.297 174.600 -0.083 0.000 1.064 83 S CA 1.444 59.587 58.200 -0.096 0.000 1.088 83 S CB -0.368 62.804 63.200 -0.046 0.000 0.939 83 S HN 0.701 nan 8.310 nan 0.000 0.448 84 K N 1.378 121.736 120.400 -0.070 0.000 2.089 84 K HA -0.089 4.231 4.320 0.000 0.000 0.210 84 K C 1.795 178.362 176.600 -0.056 0.000 1.048 84 K CA 1.508 57.765 56.287 -0.051 0.000 0.926 84 K CB -0.347 32.127 32.500 -0.045 0.000 0.714 84 K HN 0.430 nan 8.250 nan 0.000 0.448 85 R N -0.534 119.906 120.500 -0.099 0.000 2.359 85 R HA 0.199 4.539 4.340 0.000 0.000 0.231 85 R C 1.675 177.897 176.300 -0.131 0.000 0.913 85 R CA 0.040 56.082 56.100 -0.098 0.000 1.075 85 R CB -0.101 30.133 30.300 -0.111 0.000 1.087 85 R HN 0.273 nan 8.270 nan 0.000 0.515 86 M N 0.638 120.138 119.600 -0.167 0.000 2.618 86 M HA 0.140 4.620 4.480 0.000 0.000 0.240 86 M C 0.113 176.555 176.300 0.236 0.000 1.123 86 M CA 0.256 55.505 55.300 -0.085 0.000 1.060 86 M CB -0.197 32.309 32.600 -0.157 0.000 1.535 86 M HN 0.005 nan 8.290 nan 0.000 0.507 87 M N -0.751 118.913 119.600 0.107 0.000 2.250 87 M HA 0.024 4.504 4.480 0.000 0.000 0.337 87 M C 0.620 176.983 176.300 0.105 0.000 1.161 87 M CA 0.212 55.567 55.300 0.092 0.000 1.088 87 M CB 0.202 32.830 32.600 0.047 0.000 1.639 87 M HN -0.131 nan 8.290 nan 0.000 0.447 88 V N 0.300 120.259 119.914 0.075 0.000 3.193 88 V HA 0.007 4.127 4.120 0.000 0.000 0.237 88 V C 1.539 177.650 176.094 0.028 0.000 1.447 88 V CA 0.241 62.572 62.300 0.051 0.000 1.227 88 V CB 0.082 31.927 31.823 0.036 0.000 1.040 88 V HN 0.868 nan 8.190 nan 0.000 0.458 89 N N 1.218 119.933 118.700 0.026 0.000 2.173 89 N HA -0.019 4.721 4.740 0.000 0.000 0.184 89 N C 1.769 177.288 175.510 0.016 0.000 1.025 89 N CA 1.143 54.203 53.050 0.016 0.000 0.852 89 N CB -0.027 38.469 38.487 0.015 0.000 0.998 89 N HN 0.390 nan 8.380 nan 0.000 0.427 90 R N 0.309 120.820 120.500 0.019 0.000 2.297 90 R HA 0.267 4.607 4.340 0.000 0.000 0.197 90 R C 0.439 176.749 176.300 0.016 0.000 0.943 90 R CA -0.065 56.044 56.100 0.016 0.000 1.038 90 R CB 0.192 30.502 30.300 0.016 0.000 0.957 90 R HN 0.163 nan 8.270 nan 0.000 0.484 91 I N 1.726 122.308 120.570 0.019 0.000 2.588 91 I HA -0.016 4.154 4.170 0.000 0.000 0.283 91 I C 0.631 176.756 176.117 0.013 0.000 1.119 91 I CA 0.425 61.735 61.300 0.017 0.000 1.419 91 I CB 0.970 38.983 38.000 0.022 0.000 1.394 91 I HN 0.098 nan 8.210 nan 0.000 0.562 92 T N 3.606 118.167 114.554 0.011 0.000 2.906 92 T HA 0.541 4.891 4.350 0.000 0.000 0.295 92 T C -0.127 174.578 174.700 0.009 0.000 1.061 92 T CA -1.261 60.844 62.100 0.009 0.000 1.000 92 T CB 1.592 70.465 68.868 0.009 0.000 1.103 92 T HN 0.405 nan 8.240 nan 0.000 0.486 93 R N 1.169 121.673 120.500 0.007 0.000 2.774 93 R HA 0.286 4.626 4.340 0.000 0.000 0.269 93 R C 0.653 176.957 176.300 0.007 0.000 1.068 93 R CA -0.528 55.576 56.100 0.007 0.000 1.180 93 R CB 0.498 30.800 30.300 0.004 0.000 1.077 93 R HN 0.760 nan 8.270 nan 0.000 0.513 94 K N 0.591 120.996 120.400 0.007 0.000 2.404 94 K HA 0.057 4.377 4.320 0.000 0.000 0.194 94 K C 0.462 177.065 176.600 0.005 0.000 1.023 94 K CA 0.299 56.590 56.287 0.007 0.000 1.094 94 K CB 0.386 32.891 32.500 0.008 0.000 0.841 94 K HN 0.278 nan 8.250 nan 0.000 0.523 95 K N 2.688 123.090 120.400 0.002 0.000 2.235 95 K HA 0.083 4.403 4.320 0.000 0.000 0.266 95 K C -0.507 176.088 176.600 -0.009 0.000 0.980 95 K CA -0.685 55.600 56.287 -0.004 0.000 0.849 95 K CB 0.758 33.256 32.500 -0.003 0.000 1.098 95 K HN 0.026 nan 8.250 nan 0.000 0.445 96 N N 4.115 122.807 118.700 -0.013 0.000 2.399 96 N HA -0.015 4.725 4.740 0.000 0.000 0.250 96 N C 1.081 176.569 175.510 -0.037 0.000 1.272 96 N CA 0.010 53.053 53.050 -0.012 0.000 0.928 96 N CB 0.464 38.951 38.487 0.000 0.000 1.158 96 N HN 0.570 nan 8.380 nan 0.000 0.463 97 I N -0.396 120.160 120.570 -0.023 0.000 2.361 97 I HA -0.288 3.882 4.170 0.000 0.000 0.251 97 I C 2.643 178.640 176.117 -0.200 0.000 1.133 97 I CA 1.204 62.476 61.300 -0.047 0.000 1.413 97 I CB -0.325 37.697 38.000 0.038 0.000 1.073 97 I HN 0.663 nan 8.210 nan 0.000 0.424 98 Q N 1.199 120.829 119.800 -0.283 0.000 2.135 98 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 98 Q C 2.294 178.066 176.000 -0.381 0.000 0.981 98 Q CA 1.658 57.053 55.803 -0.680 0.000 0.856 98 Q CB -0.015 28.527 28.738 -0.326 0.000 0.902 98 Q HN 0.308 nan 8.270 nan 0.000 0.425 99 R N -0.079 120.303 120.500 -0.197 0.000 2.090 99 R HA 0.002 4.342 4.340 0.000 0.000 0.228 99 R C 2.093 178.317 176.300 -0.127 0.000 1.110 99 R CA 1.207 57.224 56.100 -0.139 0.000 0.973 99 R CB -0.096 30.155 30.300 -0.081 0.000 0.869 99 R HN 0.364 nan 8.270 nan 0.000 0.440 100 I N 0.165 120.668 120.570 -0.111 0.000 2.179 100 I HA -0.250 3.920 4.170 0.000 0.000 0.242 100 I C 2.413 178.474 176.117 -0.092 0.000 1.088 100 I CA 1.184 62.440 61.300 -0.073 0.000 1.357 100 I CB -0.519 37.448 38.000 -0.055 0.000 1.051 100 I HN 0.272 nan 8.210 nan 0.000 0.409 101 A N 0.944 123.673 122.820 -0.151 0.000 1.869 101 A HA -0.290 4.030 4.320 0.000 0.000 0.218 101 A C 2.195 179.709 177.584 -0.117 0.000 1.203 101 A CA 2.145 54.099 52.037 -0.138 0.000 0.638 101 A CB -0.884 17.970 19.000 -0.244 0.000 0.831 101 A HN 0.474 nan 8.150 nan 0.000 0.450 102 E N -0.567 119.536 120.200 -0.161 0.000 2.114 102 E HA -0.275 4.075 4.350 0.000 0.000 0.199 102 E C 2.020 178.529 176.600 -0.151 0.000 1.008 102 E CA 1.690 58.001 56.400 -0.148 0.000 0.810 102 E CB -0.270 29.331 29.700 -0.165 0.000 0.739 102 E HN 0.782 nan 8.360 nan 0.000 0.456 103 E N 0.207 120.318 120.200 -0.149 0.000 2.107 103 E HA -0.103 4.247 4.350 0.000 0.000 0.191 103 E C 2.196 178.809 176.600 0.022 0.000 0.982 103 E CA 0.424 56.740 56.400 -0.140 0.000 0.809 103 E CB 0.059 29.734 29.700 -0.042 0.000 0.756 103 E HN 0.153 nan 8.360 nan 0.000 0.459 104 R N 0.464 120.977 120.500 0.021 0.000 2.075 104 R HA -0.068 4.272 4.340 0.000 0.000 0.232 104 R C 2.385 178.724 176.300 0.066 0.000 1.126 104 R CA 1.050 57.180 56.100 0.050 0.000 0.963 104 R CB -0.275 30.039 30.300 0.024 0.000 0.858 104 R HN 0.078 nan 8.270 nan 0.000 0.435 105 A N 1.742 124.599 122.820 0.062 0.000 1.883 105 A HA -0.249 4.071 4.320 0.000 0.000 0.217 105 A C 2.014 179.745 177.584 0.245 0.000 1.186 105 A CA 1.697 53.826 52.037 0.154 0.000 0.624 105 A CB -0.790 18.264 19.000 0.090 0.000 0.822 105 A HN 0.328 nan 8.150 nan 0.000 0.444 106 N N -0.144 118.631 118.700 0.126 0.000 2.104 106 N HA -0.175 4.565 4.740 0.000 0.000 0.190 106 N C 1.933 177.590 175.510 0.245 0.000 1.024 106 N CA 1.501 54.643 53.050 0.154 0.000 0.853 106 N CB -0.290 38.167 38.487 -0.049 0.000 1.008 106 N HN 0.533 nan 8.380 nan 0.000 0.424 107 R N 0.314 120.960 120.500 0.244 0.000 2.096 107 R HA -0.040 4.300 4.340 0.000 0.000 0.235 107 R C 1.930 178.260 176.300 0.051 0.000 1.127 107 R CA 0.921 57.140 56.100 0.197 0.000 0.968 107 R CB 0.014 30.414 30.300 0.167 0.000 0.861 107 R HN 0.131 nan 8.270 nan 0.000 0.440 108 K N 0.165 120.551 120.400 -0.024 0.000 2.147 108 K HA -0.095 4.225 4.320 0.000 0.000 0.205 108 K C 0.623 176.899 176.600 -0.540 0.000 1.049 108 K CA 1.171 57.269 56.287 -0.315 0.000 0.936 108 K CB -0.095 32.138 32.500 -0.445 0.000 0.722 108 K HN 0.139 nan 8.250 nan 0.000 0.446 109 F N 2.085 122.055 119.950 0.033 0.000 2.389 109 F HA 0.236 4.763 4.527 0.000 0.000 0.327 109 F C -1.482 174.344 175.800 0.042 0.000 1.204 109 F CA -2.444 55.572 58.000 0.026 0.000 1.209 109 F CB 0.947 39.954 39.000 0.011 0.000 1.460 109 F HN -0.083 nan 8.300 nan 0.000 0.537 110 P HA -0.270 nan 4.420 nan 0.000 0.218 110 P C 0.915 178.287 177.300 0.119 0.000 1.147 110 P CA 1.701 64.870 63.100 0.116 0.000 0.827 110 P CB 0.221 31.953 31.700 0.054 0.000 0.778 111 N N -0.512 118.263 118.700 0.124 0.000 2.415 111 N HA -0.002 4.738 4.740 0.000 0.000 0.176 111 N C 0.920 176.481 175.510 0.085 0.000 1.042 111 N CA 0.226 53.332 53.050 0.094 0.000 0.902 111 N CB -0.623 37.912 38.487 0.079 0.000 0.986 111 N HN 0.214 nan 8.380 nan 0.000 0.447 112 L N 0.540 121.830 121.223 0.111 0.000 2.454 112 L HA 0.444 4.784 4.340 0.000 0.000 0.256 112 L C 0.408 177.306 176.870 0.047 0.000 1.136 112 L CA -0.781 54.089 54.840 0.050 0.000 0.804 112 L CB 0.718 42.786 42.059 0.016 0.000 1.181 112 L HN -0.094 nan 8.230 nan 0.000 0.469 113 R N -0.110 120.382 120.500 -0.014 0.000 2.621 113 R HA 0.466 4.806 4.340 0.000 0.000 0.292 113 R C -1.284 174.981 176.300 -0.059 0.000 0.969 113 R CA -0.912 55.178 56.100 -0.017 0.000 0.887 113 R CB 2.346 32.632 30.300 -0.023 0.000 1.180 113 R HN 0.258 nan 8.270 nan 0.000 0.450 114 V N 4.501 124.383 119.914 -0.052 0.000 2.529 114 V HA -0.064 4.056 4.120 0.000 0.000 0.292 114 V C 1.169 177.247 176.094 -0.025 0.000 1.028 114 V CA 0.295 62.559 62.300 -0.060 0.000 1.074 114 V CB 0.887 32.659 31.823 -0.085 0.000 0.958 114 V HN 0.656 nan 8.190 nan 0.000 0.481 115 L N 4.123 125.331 121.223 -0.024 0.000 2.316 115 L HA 0.395 4.735 4.340 0.000 0.000 0.207 115 L C 0.590 177.501 176.870 0.067 0.000 1.070 115 L CA 1.398 56.259 54.840 0.034 0.000 0.820 115 L CB 0.191 42.252 42.059 0.003 0.000 0.992 115 L HN 0.864 nan 8.230 nan 0.000 0.466 116 N N -1.031 117.687 118.700 0.031 0.000 4.016 116 N HA 0.125 4.865 4.740 0.000 0.000 0.227 116 N C -1.578 173.941 175.510 0.015 0.000 1.337 116 N CA 0.482 53.556 53.050 0.041 0.000 0.817 116 N CB 1.100 39.636 38.487 0.081 0.000 1.469 116 N HN 0.119 nan 8.380 nan 0.000 0.448 117 S N -0.239 115.477 115.700 0.028 0.000 2.565 117 S HA 0.810 5.280 4.470 0.000 0.000 0.269 117 S C -1.716 172.927 174.600 0.073 0.000 1.153 117 S CA -0.735 57.440 58.200 -0.043 0.000 0.835 117 S CB 1.768 64.902 63.200 -0.109 0.000 1.122 117 S HN 0.663 nan 8.310 nan 0.000 0.462 118 Y N -1.130 119.188 120.300 0.030 0.000 2.625 118 Y HA 0.843 5.393 4.550 0.000 0.000 0.338 118 Y C -0.183 175.751 175.900 0.056 0.000 1.123 118 Y CA -1.018 57.102 58.100 0.032 0.000 1.046 118 Y CB 0.937 39.353 38.460 -0.073 0.000 1.299 118 Y HN 0.827 nan 8.280 nan 0.000 0.464 119 S N 0.237 116.063 115.700 0.210 0.000 2.592 119 S HA 0.534 5.004 4.470 0.000 0.000 0.271 119 S C -0.043 174.575 174.600 0.030 0.000 1.326 119 S CA 0.077 58.243 58.200 -0.057 0.000 1.024 119 S CB 0.656 63.817 63.200 -0.065 0.000 0.921 119 S HN 1.350 nan 8.310 nan 0.000 0.527 120 V N 0.641 120.576 119.914 0.035 0.000 2.967 120 V HA 0.715 4.835 4.120 0.000 0.000 0.364 120 V C 0.612 177.050 176.094 0.574 0.000 1.373 120 V CA 0.057 62.471 62.300 0.190 0.000 1.193 120 V CB -0.780 31.119 31.823 0.127 0.000 1.236 120 V HN 1.437 nan 8.190 nan 0.000 0.582 121 G N 0.985 110.075 108.800 0.483 0.000 2.631 121 G HA2 0.179 4.139 3.960 0.000 0.000 0.504 121 G HA3 0.179 4.139 3.960 0.000 0.000 0.504 121 G C -0.689 174.532 174.900 0.535 0.000 1.306 121 G CA 0.068 45.474 45.100 0.509 0.000 0.897 121 G HN 1.674 nan 8.290 nan 0.000 0.520 122 E N -0.724 119.791 120.200 0.526 0.000 2.388 122 E HA 0.575 4.925 4.350 0.000 0.000 0.281 122 E C -0.798 176.057 176.600 0.425 0.000 1.046 122 E CA -0.241 56.437 56.400 0.463 0.000 0.825 122 E CB 1.626 31.439 29.700 0.188 0.000 1.243 122 E HN 0.819 nan 8.360 nan 0.000 0.438 123 D N 1.301 121.933 120.400 0.386 0.000 2.607 123 D HA 0.342 4.982 4.640 0.000 0.000 0.253 123 D C 1.330 177.732 176.300 0.169 0.000 1.171 123 D CA -0.001 54.183 54.000 0.308 0.000 1.084 123 D CB -0.411 40.628 40.800 0.398 0.000 1.203 123 D HN 0.524 nan 8.370 nan 0.000 0.629 124 G N -1.201 107.687 108.800 0.147 0.000 2.450 124 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 124 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 124 G C 1.238 176.160 174.900 0.037 0.000 1.130 124 G CA 1.246 46.398 45.100 0.086 0.000 0.760 124 G HN 0.633 nan 8.290 nan 0.000 0.557 125 R N -1.607 118.904 120.500 0.018 0.000 2.544 125 R HA 0.317 4.657 4.340 0.000 0.000 0.303 125 R C 0.024 176.186 176.300 -0.230 0.000 0.939 125 R CA -0.393 55.648 56.100 -0.098 0.000 1.102 125 R CB 0.153 30.373 30.300 -0.134 0.000 1.440 125 R HN 0.368 nan 8.270 nan 0.000 0.532 126 H N 0.881 119.755 119.070 -0.327 0.000 2.649 126 H HA 0.592 5.148 4.556 0.000 0.000 0.337 126 H C -0.912 174.044 175.328 -0.621 0.000 1.282 126 H CA -0.513 55.136 56.048 -0.666 0.000 1.333 126 H CB 1.334 30.187 29.762 -1.515 0.000 1.787 126 H HN -0.151 nan 8.280 nan 0.000 0.632 127 K N 0.785 120.844 120.400 -0.567 0.000 2.571 127 K HA 0.155 4.475 4.320 0.000 0.000 0.252 127 K C -1.650 174.796 176.600 -0.257 0.000 0.956 127 K CA -0.597 55.539 56.287 -0.252 0.000 0.822 127 K CB 1.985 34.462 32.500 -0.039 0.000 1.286 127 K HN 0.433 nan 8.250 nan 0.000 0.439 128 W N 1.653 122.934 121.300 -0.032 0.000 2.689 128 W HA 0.392 5.052 4.660 -0.000 0.000 0.340 128 W C -0.126 176.226 176.519 -0.277 0.000 1.060 128 W CA -0.466 56.813 57.345 -0.109 0.000 1.218 128 W CB 1.870 31.196 29.460 -0.224 0.000 1.410 128 W HN 0.632 nan 8.180 nan 0.000 0.528 129 H N -0.047 119.043 119.070 0.033 0.000 2.974 129 H HA 0.233 4.789 4.556 0.000 0.000 0.366 129 H C -1.080 174.079 175.328 -0.281 0.000 1.155 129 H CA -0.719 55.254 56.048 -0.126 0.000 1.186 129 H CB 2.365 32.062 29.762 -0.108 0.000 1.799 129 H HN 0.207 nan 8.280 nan 0.000 0.541 130 E N 1.473 121.403 120.200 -0.449 0.000 2.175 130 E HA 0.477 4.827 4.350 0.000 0.000 0.278 130 E C -0.900 175.379 176.600 -0.535 0.000 0.969 130 E CA -0.764 55.301 56.400 -0.558 0.000 0.796 130 E CB 1.701 30.936 29.700 -0.775 0.000 1.104 130 E HN 0.195 nan 8.360 nan 0.000 0.395 131 V N 5.043 124.782 119.914 -0.293 0.000 2.459 131 V HA 0.346 4.466 4.120 0.000 0.000 0.295 131 V C -0.047 175.952 176.094 -0.158 0.000 1.029 131 V CA -0.700 61.477 62.300 -0.205 0.000 0.874 131 V CB 1.395 33.138 31.823 -0.133 0.000 0.985 131 V HN 0.603 nan 8.190 nan 0.000 0.438 132 I N 5.922 126.436 120.570 -0.093 0.000 2.312 132 I HA 0.366 4.536 4.170 0.000 0.000 0.291 132 I C -0.609 175.458 176.117 -0.082 0.000 1.031 132 I CA -0.058 61.220 61.300 -0.037 0.000 1.293 132 I CB 0.897 38.936 38.000 0.064 0.000 1.403 132 I HN 0.373 nan 8.210 nan 0.000 0.484 133 L N 7.385 128.524 121.223 -0.141 0.000 2.319 133 L HA 0.612 4.952 4.340 0.000 0.000 0.267 133 L C -0.450 176.321 176.870 -0.165 0.000 1.011 133 L CA -0.579 54.159 54.840 -0.170 0.000 0.818 133 L CB 1.739 43.633 42.059 -0.274 0.000 1.316 133 L HN 0.326 nan 8.230 nan 0.000 0.432 134 I N 0.579 121.056 120.570 -0.156 0.000 2.582 134 I HA 0.248 4.418 4.170 0.000 0.000 0.292 134 I C -0.927 175.112 176.117 -0.130 0.000 1.066 134 I CA -0.468 60.733 61.300 -0.165 0.000 1.053 134 I CB 1.894 39.764 38.000 -0.216 0.000 1.241 134 I HN 0.539 nan 8.210 nan 0.000 0.421 135 D N 8.397 128.732 120.400 -0.108 0.000 2.411 135 D HA 0.241 4.881 4.640 0.000 0.000 0.225 135 D C -1.578 174.695 176.300 -0.044 0.000 1.156 135 D CA -1.862 52.110 54.000 -0.047 0.000 0.874 135 D CB 1.501 42.297 40.800 -0.007 0.000 1.034 135 D HN 0.231 nan 8.370 nan 0.000 0.502 136 P HA 0.003 nan 4.420 nan 0.000 0.242 136 P C 0.021 177.301 177.300 -0.034 0.000 1.197 136 P CA 0.457 63.512 63.100 -0.074 0.000 0.765 136 P CB 0.649 32.302 31.700 -0.078 0.000 0.936 137 D N -2.514 117.885 120.400 -0.002 0.000 2.449 137 D HA -0.001 4.639 4.640 0.000 0.000 0.210 137 D C 0.491 176.787 176.300 -0.007 0.000 1.094 137 D CA 0.078 54.076 54.000 -0.003 0.000 0.846 137 D CB -0.033 40.769 40.800 0.003 0.000 1.003 137 D HN 0.288 nan 8.370 nan 0.000 0.504 138 H N 3.064 122.105 119.070 -0.047 0.000 2.742 138 H HA 0.140 4.696 4.556 0.000 0.000 0.302 138 H C -2.159 173.139 175.328 -0.050 0.000 1.069 138 H CA -1.433 54.588 56.048 -0.045 0.000 1.446 138 H CB 1.236 30.968 29.762 -0.051 0.000 1.462 138 H HN -0.063 nan 8.280 nan 0.000 0.499 139 P HA 0.004 nan 4.420 nan 0.000 0.272 139 P C 0.419 177.789 177.300 0.117 0.000 1.248 139 P CA 1.354 64.418 63.100 -0.059 0.000 0.799 139 P CB 0.982 32.608 31.700 -0.122 0.000 0.997 140 A N -0.212 122.652 122.820 0.073 0.000 3.617 140 A HA -0.226 4.094 4.320 0.000 0.000 0.233 140 A C 1.471 179.070 177.584 0.026 0.000 0.775 140 A CA 1.266 53.351 52.037 0.080 0.000 1.591 140 A CB -2.749 16.355 19.000 0.172 0.000 1.021 140 A HN 0.450 nan 8.150 nan 0.000 0.691 141 I N -0.977 119.613 120.570 0.033 0.000 3.172 141 I HA 0.016 4.186 4.170 0.000 0.000 0.278 141 I C 2.137 178.221 176.117 -0.056 0.000 1.174 141 I CA 0.975 62.248 61.300 -0.045 0.000 1.445 141 I CB -0.171 37.791 38.000 -0.062 0.000 1.175 141 I HN 0.321 nan 8.210 nan 0.000 0.447 142 K N 0.589 120.972 120.400 -0.029 0.000 2.147 142 K HA -0.045 4.275 4.320 0.000 0.000 0.205 142 K C 1.713 178.298 176.600 -0.026 0.000 1.049 142 K CA 1.319 57.584 56.287 -0.037 0.000 0.936 142 K CB -0.033 32.449 32.500 -0.029 0.000 0.722 142 K HN 0.140 nan 8.250 nan 0.000 0.446 143 S N 0.627 116.317 115.700 -0.016 0.000 2.575 143 S HA -0.007 4.463 4.470 0.000 0.000 0.215 143 S C 0.100 174.695 174.600 -0.010 0.000 0.966 143 S CA -0.165 58.030 58.200 -0.009 0.000 0.911 143 S CB 0.087 63.284 63.200 -0.004 0.000 0.780 143 S HN 0.229 nan 8.310 nan 0.000 0.514 144 D N 2.151 122.538 120.400 -0.022 0.000 2.316 144 D HA 0.069 4.709 4.640 0.000 0.000 0.245 144 D C 0.004 176.301 176.300 -0.005 0.000 1.171 144 D CA -0.117 53.870 54.000 -0.022 0.000 0.856 144 D CB 0.757 41.529 40.800 -0.047 0.000 1.090 144 D HN -0.025 nan 8.370 nan 0.000 0.476 145 D N 2.700 123.109 120.400 0.014 0.000 2.378 145 D HA -0.112 4.528 4.640 0.000 0.000 0.222 145 D C 1.037 177.381 176.300 0.073 0.000 0.980 145 D CA 0.890 54.914 54.000 0.039 0.000 0.907 145 D CB 0.519 41.339 40.800 0.033 0.000 0.899 145 D HN 0.641 nan 8.370 nan 0.000 0.527 146 Q N -0.813 119.025 119.800 0.064 0.000 2.317 146 Q HA 0.223 4.563 4.340 0.000 0.000 0.220 146 Q C 1.694 177.803 176.000 0.182 0.000 0.873 146 Q CA 0.132 56.007 55.803 0.121 0.000 0.936 146 Q CB 1.146 29.928 28.738 0.073 0.000 1.105 146 Q HN 0.222 nan 8.270 nan 0.000 0.520 147 L N -0.384 120.842 121.223 0.005 0.000 2.948 147 L HA 0.106 4.446 4.340 0.000 0.000 0.259 147 L C 2.052 178.624 176.870 -0.496 0.000 1.136 147 L CA 0.364 55.036 54.840 -0.279 0.000 0.959 147 L CB 0.254 42.163 42.059 -0.250 0.000 1.370 147 L HN 0.086 nan 8.230 nan 0.000 0.552 148 S N 1.086 116.670 115.700 -0.194 0.000 2.423 148 S HA -0.238 4.232 4.470 0.000 0.000 0.238 148 S C 1.770 176.270 174.600 -0.166 0.000 1.028 148 S CA 1.412 59.519 58.200 -0.156 0.000 1.000 148 S CB -0.862 62.318 63.200 -0.034 0.000 0.797 148 S HN 0.696 nan 8.310 nan 0.000 0.487 149 W N 0.962 122.243 121.300 -0.032 0.000 2.387 149 W HA 0.090 4.750 4.660 0.000 0.000 0.272 149 W C 1.651 178.132 176.519 -0.064 0.000 1.224 149 W CA 0.220 57.549 57.345 -0.027 0.000 1.210 149 W CB -0.760 28.679 29.460 -0.035 0.000 1.125 149 W HN 0.362 nan 8.180 nan 0.000 0.572 150 I N 1.455 121.356 120.570 -1.115 0.000 3.564 150 I HA -0.120 4.050 4.170 0.000 0.000 0.294 150 I C 1.867 177.754 176.117 -0.382 0.000 1.289 150 I CA 0.578 61.236 61.300 -1.069 0.000 1.325 150 I CB 0.023 37.093 38.000 -1.551 0.000 1.039 150 I HN -0.187 nan 8.210 nan 0.000 0.474 151 S N 0.585 116.141 115.700 -0.240 0.000 2.470 151 S HA 0.124 4.594 4.470 0.000 0.000 0.225 151 S C 0.738 175.342 174.600 0.006 0.000 1.006 151 S CA -0.130 58.009 58.200 -0.101 0.000 0.934 151 S CB -0.050 63.100 63.200 -0.083 0.000 0.778 151 S HN 0.307 nan 8.310 nan 0.000 0.517 152 R N 1.669 122.215 120.500 0.077 0.000 2.697 152 R HA 0.036 4.376 4.340 0.000 0.000 0.265 152 R C 1.301 177.678 176.300 0.129 0.000 1.009 152 R CA 0.300 56.479 56.100 0.132 0.000 1.099 152 R CB -0.565 29.868 30.300 0.222 0.000 0.965 152 R HN 0.108 nan 8.270 nan 0.000 0.428 153 T N 2.499 117.105 114.554 0.086 0.000 2.788 153 T HA -0.117 4.233 4.350 0.000 0.000 0.268 153 T C 1.617 176.357 174.700 0.066 0.000 1.044 153 T CA 1.338 63.477 62.100 0.065 0.000 1.139 153 T CB -0.024 68.869 68.868 0.042 0.000 0.867 153 T HN 0.469 nan 8.240 nan 0.000 0.454 154 R N 0.311 120.842 120.500 0.052 0.000 2.355 154 R HA -0.051 4.289 4.340 0.000 0.000 0.219 154 R C 1.597 177.840 176.300 -0.095 0.000 1.107 154 R CA 0.763 56.850 56.100 -0.022 0.000 1.021 154 R CB -0.148 30.119 30.300 -0.055 0.000 0.852 154 R HN 0.467 nan 8.270 nan 0.000 0.475 155 H N -0.006 119.118 119.070 0.090 0.000 2.652 155 H HA 0.183 4.739 4.556 0.000 0.000 0.274 155 H C 0.026 175.404 175.328 0.085 0.000 1.021 155 H CA -0.128 55.985 56.048 0.109 0.000 1.187 155 H CB 0.424 30.276 29.762 0.150 0.000 1.505 155 H HN 0.005 nan 8.280 nan 0.000 0.530 156 R N 1.149 121.737 120.500 0.147 0.000 2.504 156 R HA -0.044 4.296 4.340 0.000 0.000 0.291 156 R C 0.497 176.891 176.300 0.157 0.000 0.974 156 R CA 0.139 56.315 56.100 0.127 0.000 1.077 156 R CB 0.225 30.576 30.300 0.086 0.000 0.926 156 R HN 0.252 nan 8.270 nan 0.000 0.407 157 L N 2.498 123.840 121.223 0.198 0.000 3.634 157 L HA -0.339 4.001 4.340 0.000 0.000 0.423 157 L C 1.480 178.485 176.870 0.225 0.000 1.253 157 L CA 0.462 55.488 54.840 0.311 0.000 0.885 157 L CB -1.339 40.978 42.059 0.429 0.000 1.789 157 L HN 0.769 nan 8.230 nan 0.000 0.904 158 R N -0.313 120.284 120.500 0.161 0.000 2.113 158 R HA -0.248 4.092 4.340 0.000 0.000 0.244 158 R C 2.123 178.444 176.300 0.035 0.000 1.142 158 R CA 2.166 58.357 56.100 0.151 0.000 0.953 158 R CB -0.926 29.514 30.300 0.233 0.000 0.860 158 R HN 0.761 nan 8.270 nan 0.000 0.438 159 T N 0.062 114.543 114.554 -0.122 0.000 2.684 159 T HA -0.158 4.192 4.350 0.000 0.000 0.267 159 T C 1.798 176.352 174.700 -0.243 0.000 1.036 159 T CA 1.433 63.370 62.100 -0.272 0.000 1.148 159 T CB -0.708 67.834 68.868 -0.543 0.000 0.863 159 T HN 0.216 nan 8.240 nan 0.000 0.436 160 F N 1.877 121.846 119.950 0.031 0.000 2.494 160 F HA 0.128 4.655 4.527 0.000 0.000 0.298 160 F C 2.623 178.434 175.800 0.018 0.000 1.106 160 F CA 0.464 58.476 58.000 0.020 0.000 1.452 160 F CB -0.424 38.587 39.000 0.019 0.000 1.085 160 F HN 0.048 nan 8.300 nan 0.000 0.569 161 R N -0.318 120.272 120.500 0.150 0.000 2.397 161 R HA 0.250 4.590 4.340 0.000 0.000 0.241 161 R C 1.406 177.738 176.300 0.053 0.000 0.914 161 R CA 0.529 56.687 56.100 0.097 0.000 1.071 161 R CB 0.501 30.853 30.300 0.086 0.000 1.116 161 R HN 0.261 nan 8.270 nan 0.000 0.524 162 G N 1.547 110.367 108.800 0.032 0.000 2.143 162 G HA2 -0.256 3.704 3.960 0.000 0.000 0.248 162 G HA3 -0.256 3.704 3.960 0.000 0.000 0.248 162 G C 0.562 175.474 174.900 0.021 0.000 0.991 162 G CA -0.015 45.094 45.100 0.014 0.000 0.689 162 G HN 0.275 nan 8.290 nan 0.000 0.522 163 L N 0.387 121.635 121.223 0.041 0.000 2.610 163 L HA 0.140 4.480 4.340 0.000 0.000 0.232 163 L C 1.803 178.717 176.870 0.074 0.000 1.149 163 L CA 0.509 55.389 54.840 0.067 0.000 0.872 163 L CB -0.328 41.802 42.059 0.118 0.000 0.992 163 L HN 0.281 nan 8.230 nan 0.000 0.447 164 T N -0.591 113.986 114.554 0.038 0.000 2.788 164 T HA 0.063 4.413 4.350 0.000 0.000 0.287 164 T C 1.472 176.182 174.700 0.017 0.000 1.007 164 T CA 0.375 62.491 62.100 0.026 0.000 1.005 164 T CB 1.432 70.288 68.868 -0.019 0.000 1.012 164 T HN 0.392 nan 8.240 nan 0.000 0.530 165 S N 1.922 117.632 115.700 0.017 0.000 2.398 165 S HA -0.202 4.268 4.470 0.000 0.000 0.220 165 S C 2.322 176.926 174.600 0.006 0.000 1.038 165 S CA 1.269 59.477 58.200 0.014 0.000 1.080 165 S CB -1.187 62.028 63.200 0.024 0.000 1.039 165 S HN 0.818 nan 8.310 nan 0.000 0.419 166 A N 1.819 124.638 122.820 -0.002 0.000 2.125 166 A HA 0.243 4.563 4.320 0.000 0.000 0.219 166 A C 2.251 179.828 177.584 -0.012 0.000 1.156 166 A CA 1.512 53.545 52.037 -0.007 0.000 0.671 166 A CB -1.684 17.301 19.000 -0.026 0.000 0.794 166 A HN 0.724 nan 8.150 nan 0.000 0.459 167 G N -0.130 108.662 108.800 -0.014 0.000 2.453 167 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 167 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 167 G C 1.740 176.640 174.900 -0.001 0.000 1.201 167 G CA 0.906 45.999 45.100 -0.011 0.000 0.784 167 G HN 0.542 nan 8.290 nan 0.000 0.545 168 R N 0.025 120.526 120.500 0.002 0.000 2.081 168 R HA 0.026 4.366 4.340 0.000 0.000 0.235 168 R C 2.882 179.183 176.300 0.002 0.000 1.131 168 R CA 1.255 57.356 56.100 0.002 0.000 0.960 168 R CB -0.264 30.037 30.300 0.000 0.000 0.856 168 R HN 0.269 nan 8.270 nan 0.000 0.436 169 R N -0.038 120.464 120.500 0.003 0.000 2.082 169 R HA -0.210 4.130 4.340 0.000 0.000 0.234 169 R C 2.587 178.890 176.300 0.006 0.000 1.136 169 R CA 1.749 57.853 56.100 0.006 0.000 0.935 169 R CB -1.082 29.224 30.300 0.010 0.000 0.842 169 R HN 0.361 nan 8.270 nan 0.000 0.430 170 C N 1.256 120.559 119.300 0.004 0.000 2.403 170 C HA -0.084 4.376 4.460 0.000 0.000 0.282 170 C C 2.263 177.256 174.990 0.004 0.000 1.297 170 C CA 0.784 59.804 59.018 0.004 0.000 1.785 170 C CB -0.966 26.773 27.740 -0.002 0.000 1.963 170 C HN 0.338 nan 8.230 nan 0.000 0.507 171 R N -0.086 120.416 120.500 0.004 0.000 2.313 171 R HA 0.162 4.502 4.340 0.000 0.000 0.199 171 R C 1.710 178.013 176.300 0.004 0.000 0.958 171 R CA 0.742 56.845 56.100 0.004 0.000 1.047 171 R CB -0.296 30.006 30.300 0.004 0.000 0.955 171 R HN 0.719 nan 8.270 nan 0.000 0.481 172 G N 0.928 109.730 108.800 0.004 0.000 2.136 172 G HA2 -0.253 3.707 3.960 0.000 0.000 0.242 172 G HA3 -0.253 3.707 3.960 0.000 0.000 0.242 172 G C 0.482 175.383 174.900 0.002 0.000 0.989 172 G CA -0.109 44.993 45.100 0.004 0.000 0.682 172 G HN 0.305 nan 8.290 nan 0.000 0.522 173 L N -0.451 120.773 121.223 0.001 0.000 2.612 173 L HA 0.251 4.591 4.340 0.000 0.000 0.230 173 L C 2.730 179.598 176.870 -0.003 0.000 1.140 173 L CA 0.007 54.846 54.840 -0.001 0.000 0.896 173 L CB -0.221 41.836 42.059 -0.003 0.000 1.065 173 L HN 0.222 nan 8.230 nan 0.000 0.447 174 R N 0.736 121.235 120.500 -0.000 0.000 2.088 174 R HA -0.055 4.285 4.340 0.000 0.000 0.232 174 R C 1.267 177.566 176.300 -0.002 0.000 1.136 174 R CA 1.099 57.199 56.100 -0.001 0.000 0.926 174 R CB -0.659 29.642 30.300 0.003 0.000 0.837 174 R HN 0.371 nan 8.270 nan 0.000 0.429 175 G N 0.358 109.158 108.800 -0.001 0.000 2.398 175 G HA2 -0.057 3.903 3.960 0.000 0.000 0.246 175 G HA3 -0.057 3.903 3.960 0.000 0.000 0.246 175 G C 0.096 174.994 174.900 -0.003 0.000 1.289 175 G CA -0.299 44.800 45.100 -0.001 0.000 0.869 175 G HN 0.374 nan 8.290 nan 0.000 0.543 176 Q N 1.412 121.209 119.800 -0.004 0.000 2.408 176 Q HA 0.135 4.475 4.340 0.000 0.000 0.205 176 Q C 1.641 177.639 176.000 -0.004 0.000 0.919 176 Q CA 0.503 56.303 55.803 -0.005 0.000 0.932 176 Q CB 0.724 29.458 28.738 -0.007 0.000 1.058 176 Q HN 0.655 nan 8.270 nan 0.000 0.517 177 G N 0.685 109.483 108.800 -0.003 0.000 3.414 177 G HA2 0.125 4.085 3.960 0.000 0.000 0.189 177 G HA3 0.125 4.085 3.960 0.000 0.000 0.189 177 G C -0.716 174.183 174.900 -0.001 0.000 1.329 177 G CA -0.574 44.524 45.100 -0.002 0.000 0.851 177 G HN -0.032 nan 8.290 nan 0.000 0.671 178 K N 0.692 121.092 120.400 -0.001 0.000 2.530 178 K HA 0.266 4.586 4.320 0.000 0.000 0.280 178 K C 1.134 177.734 176.600 0.001 0.000 1.004 178 K CA 1.345 57.632 56.287 -0.000 0.000 1.071 178 K CB -0.105 32.395 32.500 0.000 0.000 0.876 178 K HN 1.115 nan 8.250 nan 0.000 0.487 179 G N 1.946 110.746 108.800 0.001 0.000 2.279 179 G HA2 -0.303 3.657 3.960 0.000 0.000 0.223 179 G HA3 -0.303 3.657 3.960 0.000 0.000 0.223 179 G C 0.426 175.327 174.900 0.001 0.000 1.015 179 G CA 0.369 45.470 45.100 0.001 0.000 0.621 179 G HN 0.770 nan 8.290 nan 0.000 0.506 180 S N 0.643 116.343 115.700 0.000 0.000 2.685 180 S HA 0.435 4.905 4.470 0.000 0.000 0.240 180 S C 1.265 175.864 174.600 -0.001 0.000 0.967 180 S CA 0.913 59.113 58.200 -0.000 0.000 1.009 180 S CB 0.625 63.824 63.200 -0.001 0.000 0.776 180 S HN 0.435 nan 8.310 nan 0.000 0.467 181 E N 2.529 122.728 120.200 -0.000 0.000 2.077 181 E HA -0.049 4.301 4.350 0.000 0.000 0.193 181 E C 1.620 178.220 176.600 -0.000 0.000 0.989 181 E CA 1.090 57.489 56.400 -0.001 0.000 0.800 181 E CB -0.020 29.679 29.700 -0.000 0.000 0.746 181 E HN 0.480 nan 8.360 nan 0.000 0.452 182 K N -0.008 120.392 120.400 0.000 0.000 2.374 182 K HA 0.170 4.490 4.320 0.000 0.000 0.196 182 K C 1.386 177.986 176.600 0.001 0.000 1.023 182 K CA 0.118 56.405 56.287 0.000 0.000 1.103 182 K CB 0.950 33.451 32.500 0.001 0.000 0.848 182 K HN 0.035 nan 8.250 nan 0.000 0.528 183 V N 0.755 120.670 119.914 0.000 0.000 2.391 183 V HA 0.025 4.145 4.120 0.000 0.000 0.237 183 V C 1.158 177.251 176.094 -0.000 0.000 1.046 183 V CA 0.497 62.797 62.300 0.001 0.000 1.053 183 V CB 0.003 31.826 31.823 0.001 0.000 0.704 183 V HN 0.196 nan 8.190 nan 0.000 0.475 184 R N 1.780 122.279 120.500 -0.002 0.000 2.490 184 R HA 0.176 4.517 4.340 0.000 0.000 0.278 184 R C -1.693 174.606 176.300 -0.003 0.000 1.069 184 R CA -1.150 54.948 56.100 -0.003 0.000 1.080 184 R CB 1.139 31.437 30.300 -0.004 0.000 1.030 184 R HN 0.179 nan 8.270 nan 0.000 0.491 185 P HA 0.039 nan 4.420 nan 0.000 0.245 185 P C -0.802 176.496 177.300 -0.003 0.000 1.203 185 P CA 0.416 63.514 63.100 -0.004 0.000 0.792 185 P CB 0.592 32.289 31.700 -0.005 0.000 0.997 186 S N -1.798 113.902 115.700 -0.001 0.000 2.543 186 S HA 0.312 4.782 4.470 0.000 0.000 0.274 186 S C 0.530 175.131 174.600 0.002 0.000 1.149 186 S CA -0.799 57.402 58.200 0.001 0.000 0.866 186 S CB 0.595 63.796 63.200 0.001 0.000 1.111 186 S HN -0.154 nan 8.310 nan 0.000 0.457 187 L N 1.606 122.831 121.223 0.004 0.000 1.994 187 L HA 0.004 4.344 4.340 0.000 0.000 0.208 187 L C 3.005 179.877 176.870 0.004 0.000 1.071 187 L CA 1.670 56.513 54.840 0.004 0.000 0.745 187 L CB -0.459 41.603 42.059 0.006 0.000 0.892 187 L HN 0.876 nan 8.230 nan 0.000 0.431 188 R N -0.154 120.349 120.500 0.005 0.000 2.096 188 R HA -0.202 4.138 4.340 0.000 0.000 0.240 188 R C 2.283 178.585 176.300 0.003 0.000 1.139 188 R CA 1.878 57.981 56.100 0.004 0.000 0.952 188 R CB -0.451 29.853 30.300 0.006 0.000 0.854 188 R HN 0.224 nan 8.270 nan 0.000 0.436 189 V N 1.611 121.526 119.914 0.002 0.000 2.720 189 V HA -0.129 3.991 4.120 0.000 0.000 0.256 189 V C 0.623 176.718 176.094 0.000 0.000 1.082 189 V CA 1.633 63.933 62.300 0.001 0.000 1.101 189 V CB -0.360 31.463 31.823 -0.000 0.000 0.693 189 V HN 0.392 nan 8.190 nan 0.000 0.479 190 N N 0.360 119.060 118.700 0.001 0.000 2.327 190 N HA 0.192 4.932 4.740 0.000 0.000 0.231 190 N C 1.292 176.802 175.510 0.001 0.000 1.130 190 N CA 0.815 53.865 53.050 0.000 0.000 0.845 190 N CB 0.528 39.015 38.487 0.000 0.000 1.073 190 N HN 0.596 nan 8.380 nan 0.000 0.496 191 G N 1.234 110.034 108.800 0.001 0.000 2.180 191 G HA2 -0.323 3.637 3.960 0.000 0.000 0.263 191 G HA3 -0.323 3.637 3.960 0.000 0.000 0.263 191 G C 0.420 175.321 174.900 0.001 0.000 0.989 191 G CA 0.595 45.696 45.100 0.001 0.000 0.692 191 G HN 0.854 nan 8.290 nan 0.000 0.526 192 A N -1.651 121.171 122.820 0.002 0.000 2.546 192 A HA -0.052 4.268 4.320 0.000 0.000 0.295 192 A C 0.867 178.453 177.584 0.002 0.000 1.455 192 A CA 2.140 54.179 52.037 0.003 0.000 0.730 192 A CB -1.589 17.413 19.000 0.003 0.000 1.111 192 A HN 1.265 nan 8.150 nan 0.000 0.411 193 K N -0.844 119.558 120.400 0.002 0.000 2.592 193 K HA 0.537 4.857 4.320 0.000 0.000 0.203 193 K C 0.413 177.014 176.600 0.002 0.000 1.070 193 K CA 0.629 56.916 56.287 0.002 0.000 1.062 193 K CB 1.051 33.551 32.500 0.001 0.000 0.814 193 K HN 1.188 nan 8.250 nan 0.000 0.502 194 A N 0.000 122.822 122.820 0.003 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.039 52.037 0.003 0.000 0.836 194 A CB 0.000 19.002 19.000 0.003 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486