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 1kd1_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 0.000 177.613 177.584 0.049 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.025 19.000 0.041 0.000 0.831 2 R N 1.012 121.546 120.500 0.056 0.000 2.583 2 R HA 0.269 4.609 4.340 0.000 0.000 0.274 2 R C 0.958 177.331 176.300 0.120 0.000 0.998 2 R CA 0.895 57.029 56.100 0.056 0.000 1.081 2 R CB 0.257 30.564 30.300 0.011 0.000 0.940 2 R HN 0.932 nan 8.270 nan 0.000 0.413 3 S N 1.756 117.520 115.700 0.108 0.000 2.614 3 S HA 0.223 4.693 4.470 0.000 0.000 0.265 3 S C 1.255 175.956 174.600 0.169 0.000 1.303 3 S CA -0.318 57.950 58.200 0.113 0.000 1.000 3 S CB 1.720 65.030 63.200 0.184 0.000 0.935 3 S HN 0.668 nan 8.310 nan 0.000 0.551 4 A N 0.964 123.771 122.820 -0.021 0.000 1.930 4 A HA 0.049 4.369 4.320 0.000 0.000 0.217 4 A C 1.817 179.490 177.584 0.149 0.000 1.175 4 A CA 1.149 53.194 52.037 0.012 0.000 0.627 4 A CB -1.415 17.435 19.000 -0.250 0.000 0.815 4 A HN 0.933 nan 8.150 nan 0.000 0.443 5 Y N 1.333 121.724 120.300 0.150 0.000 2.102 5 Y HA -0.309 4.241 4.550 0.000 0.000 0.280 5 Y C 3.088 179.046 175.900 0.097 0.000 1.178 5 Y CA 1.587 59.746 58.100 0.099 0.000 1.146 5 Y CB -0.520 37.970 38.460 0.051 0.000 0.968 5 Y HN 0.499 nan 8.280 nan 0.000 0.504 6 S N -0.514 115.315 115.700 0.215 0.000 2.461 6 S HA -0.278 4.192 4.470 0.000 0.000 0.246 6 S C 1.442 175.990 174.600 -0.087 0.000 1.007 6 S CA 1.483 59.692 58.200 0.015 0.000 0.976 6 S CB -0.955 62.175 63.200 -0.116 0.000 0.763 6 S HN 0.516 nan 8.310 nan 0.000 0.508 7 Y N 1.292 121.635 120.300 0.071 0.000 2.269 7 Y HA 0.277 4.827 4.550 0.000 0.000 0.294 7 Y C 2.367 178.320 175.900 0.088 0.000 1.120 7 Y CA 0.553 58.686 58.100 0.056 0.000 1.159 7 Y CB -0.378 38.099 38.460 0.029 0.000 1.024 7 Y HN 0.210 nan 8.280 nan 0.000 0.532 8 I N -0.034 120.699 120.570 0.271 0.000 2.151 8 I HA -0.382 3.788 4.170 0.000 0.000 0.243 8 I C 2.622 178.905 176.117 0.277 0.000 1.080 8 I CA 1.701 63.159 61.300 0.263 0.000 1.339 8 I CB -0.423 37.709 38.000 0.220 0.000 1.039 8 I HN 0.150 nan 8.210 nan 0.000 0.409 9 R N 0.984 121.588 120.500 0.174 0.000 2.073 9 R HA -0.245 4.095 4.340 0.000 0.000 0.234 9 R C 2.297 178.676 176.300 0.132 0.000 1.134 9 R CA 1.911 58.090 56.100 0.132 0.000 0.952 9 R CB -0.162 30.172 30.300 0.057 0.000 0.850 9 R HN 0.163 nan 8.270 nan 0.000 0.433 10 E N 0.196 120.437 120.200 0.068 0.000 2.118 10 E HA -0.161 4.189 4.350 0.000 0.000 0.195 10 E C 1.638 178.267 176.600 0.047 0.000 0.992 10 E CA 1.717 58.133 56.400 0.026 0.000 0.804 10 E CB -0.208 29.465 29.700 -0.046 0.000 0.741 10 E HN 0.476 nan 8.360 nan 0.000 0.458 11 A N -0.638 122.228 122.820 0.077 0.000 1.898 11 A HA -0.139 4.181 4.320 0.000 0.000 0.216 11 A C 1.909 179.429 177.584 -0.106 0.000 1.181 11 A CA 1.307 53.337 52.037 -0.011 0.000 0.620 11 A CB -1.115 17.884 19.000 -0.001 0.000 0.819 11 A HN 0.471 nan 8.150 nan 0.000 0.442 12 W N 0.480 121.786 121.300 0.011 0.000 2.825 12 W HA 0.069 4.729 4.660 -0.000 0.000 0.243 12 W C 1.923 178.450 176.519 0.013 0.000 1.293 12 W CA 0.999 58.352 57.345 0.013 0.000 1.403 12 W CB 0.126 29.590 29.460 0.005 0.000 1.134 12 W HN 0.300 nan 8.180 nan 0.000 0.666 13 K N 0.154 120.632 120.400 0.131 0.000 2.217 13 K HA -0.009 4.311 4.320 0.000 0.000 0.202 13 K C 0.587 177.211 176.600 0.040 0.000 1.051 13 K CA 0.835 57.175 56.287 0.089 0.000 0.952 13 K CB -0.032 32.500 32.500 0.053 0.000 0.736 13 K HN 0.052 nan 8.250 nan 0.000 0.453 14 R N 0.782 121.271 120.500 -0.018 0.000 2.653 14 R HA 0.129 4.469 4.340 0.000 0.000 0.269 14 R C -2.313 173.907 176.300 -0.133 0.000 1.603 14 R CA -1.029 55.041 56.100 -0.050 0.000 1.671 14 R CB 0.884 31.158 30.300 -0.044 0.000 1.300 14 R HN -0.009 nan 8.270 nan 0.000 0.668 15 P HA -0.165 nan 4.420 nan 0.000 0.229 15 P C 0.150 177.309 177.300 -0.235 0.000 1.150 15 P CA 1.087 63.970 63.100 -0.360 0.000 0.765 15 P CB 0.306 31.785 31.700 -0.368 0.000 0.783 16 K N -0.738 119.582 120.400 -0.132 0.000 2.399 16 K HA 0.144 4.464 4.320 0.000 0.000 0.204 16 K C 0.493 177.037 176.600 -0.093 0.000 1.023 16 K CA -0.023 56.211 56.287 -0.090 0.000 1.127 16 K CB 0.602 33.078 32.500 -0.040 0.000 0.856 16 K HN 0.195 nan 8.250 nan 0.000 0.514 17 E N 0.024 120.155 120.200 -0.115 0.000 2.281 17 E HA 0.337 4.687 4.350 0.000 0.000 0.262 17 E C 0.603 177.131 176.600 -0.119 0.000 0.933 17 E CA -0.456 55.884 56.400 -0.099 0.000 0.809 17 E CB 1.293 30.946 29.700 -0.078 0.000 1.242 17 E HN 0.166 nan 8.360 nan 0.000 0.418 18 G N 1.312 110.052 108.800 -0.099 0.000 2.549 18 G HA2 -0.400 3.560 3.960 0.000 0.000 0.338 18 G HA3 -0.400 3.560 3.960 0.000 0.000 0.338 18 G C 0.872 175.695 174.900 -0.128 0.000 1.342 18 G CA 0.941 45.980 45.100 -0.101 0.000 0.935 18 G HN 0.594 nan 8.290 nan 0.000 0.534 19 Q N -0.939 118.791 119.800 -0.116 0.000 2.112 19 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 19 Q C 2.755 178.651 176.000 -0.172 0.000 0.987 19 Q CA 1.716 57.441 55.803 -0.129 0.000 0.858 19 Q CB -0.103 28.581 28.738 -0.090 0.000 0.905 19 Q HN 0.598 nan 8.270 nan 0.000 0.420 20 I N 0.340 120.791 120.570 -0.198 0.000 2.454 20 I HA -0.261 3.909 4.170 0.000 0.000 0.254 20 I C 2.091 178.037 176.117 -0.285 0.000 1.156 20 I CA 0.848 61.980 61.300 -0.280 0.000 1.433 20 I CB -0.138 37.589 38.000 -0.455 0.000 1.082 20 I HN 0.153 nan 8.210 nan 0.000 0.432 21 A N 0.269 122.948 122.820 -0.235 0.000 1.883 21 A HA -0.303 4.017 4.320 0.000 0.000 0.217 21 A C 2.265 179.748 177.584 -0.168 0.000 1.186 21 A CA 2.094 54.020 52.037 -0.185 0.000 0.624 21 A CB -0.674 18.234 19.000 -0.153 0.000 0.822 21 A HN 0.603 nan 8.150 nan 0.000 0.444 22 E N -0.416 119.651 120.200 -0.222 0.000 2.152 22 E HA -0.060 4.290 4.350 0.000 0.000 0.192 22 E C 1.911 178.240 176.600 -0.452 0.000 0.983 22 E CA 0.495 56.709 56.400 -0.310 0.000 0.818 22 E CB -0.149 29.341 29.700 -0.349 0.000 0.758 22 E HN 0.637 nan 8.360 nan 0.000 0.467 23 L N 0.120 121.135 121.223 -0.345 0.000 1.994 23 L HA -0.213 4.127 4.340 0.000 0.000 0.208 23 L C 2.625 179.352 176.870 -0.238 0.000 1.071 23 L CA 0.805 55.473 54.840 -0.287 0.000 0.745 23 L CB -0.453 41.502 42.059 -0.173 0.000 0.892 23 L HN 0.305 nan 8.230 nan 0.000 0.431 24 M N -1.008 118.452 119.600 -0.233 0.000 2.082 24 M HA -0.303 4.177 4.480 0.000 0.000 0.258 24 M C 2.153 178.333 176.300 -0.200 0.000 1.071 24 M CA 1.948 57.087 55.300 -0.268 0.000 1.103 24 M CB -1.561 30.926 32.600 -0.188 0.000 1.307 24 M HN 0.415 nan 8.290 nan 0.000 0.409 25 W N 0.823 121.984 121.300 -0.232 0.000 2.308 25 W HA -0.244 4.416 4.660 0.000 0.000 0.301 25 W C 2.361 178.840 176.519 -0.066 0.000 1.220 25 W CA 2.295 59.562 57.345 -0.130 0.000 1.240 25 W CB -0.596 28.807 29.460 -0.095 0.000 1.142 25 W HN 0.419 nan 8.180 nan 0.000 0.521 26 H N -1.059 118.013 119.070 0.003 0.000 2.256 26 H HA -0.080 4.476 4.556 0.000 0.000 0.301 26 H C 2.445 177.551 175.328 -0.370 0.000 1.062 26 H CA 1.398 57.363 56.048 -0.139 0.000 1.283 26 H CB -0.300 29.442 29.762 -0.033 0.000 1.379 26 H HN -0.017 nan 8.280 nan 0.000 0.493 27 R N 0.633 120.936 120.500 -0.329 0.000 2.143 27 R HA -0.218 4.122 4.340 0.000 0.000 0.239 27 R C 2.554 178.245 176.300 -1.014 0.000 1.126 27 R CA 2.106 57.747 56.100 -0.765 0.000 0.927 27 R CB -0.416 29.174 30.300 -1.183 0.000 0.860 27 R HN 0.333 nan 8.270 nan 0.000 0.433 28 M N 0.610 119.583 119.600 -1.045 0.000 2.153 28 M HA -0.336 4.144 4.480 0.000 0.000 0.253 28 M C 2.333 178.401 176.300 -0.386 0.000 1.081 28 M CA 1.826 56.673 55.300 -0.756 0.000 1.076 28 M CB -0.540 31.781 32.600 -0.465 0.000 1.350 28 M HN 0.303 nan 8.290 nan 0.000 0.401 29 Q N -0.096 119.475 119.800 -0.381 0.000 2.096 29 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 29 Q C 1.860 177.770 176.000 -0.150 0.000 0.982 29 Q CA 1.572 57.217 55.803 -0.264 0.000 0.850 29 Q CB -0.116 28.416 28.738 -0.345 0.000 0.901 29 Q HN 0.622 nan 8.270 nan 0.000 0.422 30 E N -0.600 119.499 120.200 -0.169 0.000 2.076 30 E HA -0.145 4.205 4.350 0.000 0.000 0.190 30 E C 1.695 178.359 176.600 0.105 0.000 0.979 30 E CA 0.545 56.922 56.400 -0.037 0.000 0.807 30 E CB 0.007 29.684 29.700 -0.038 0.000 0.761 30 E HN 0.391 nan 8.360 nan 0.000 0.454 31 W N 1.434 122.604 121.300 -0.217 0.000 2.335 31 W HA -0.122 4.538 4.660 0.000 0.000 0.311 31 W C 2.104 178.588 176.519 -0.059 0.000 1.213 31 W CA 0.807 57.996 57.345 -0.260 0.000 1.274 31 W CB -0.814 28.196 29.460 -0.749 0.000 1.148 31 W HN 0.034 nan 8.180 nan 0.000 0.498 32 R N -0.072 120.547 120.500 0.198 0.000 2.241 32 R HA -0.123 4.217 4.340 0.000 0.000 0.224 32 R C 1.404 177.815 176.300 0.184 0.000 1.101 32 R CA 1.167 57.392 56.100 0.208 0.000 0.995 32 R CB -0.396 30.009 30.300 0.176 0.000 0.870 32 R HN 0.125 nan 8.270 nan 0.000 0.463 33 N N 0.405 119.183 118.700 0.130 0.000 2.280 33 N HA 0.015 4.755 4.740 0.000 0.000 0.192 33 N C -0.244 175.328 175.510 0.102 0.000 1.109 33 N CA 0.369 53.479 53.050 0.099 0.000 0.855 33 N CB 0.500 39.021 38.487 0.058 0.000 0.974 33 N HN 0.349 nan 8.380 nan 0.000 0.482 34 E N 1.184 121.461 120.200 0.129 0.000 2.280 34 E HA 0.252 4.602 4.350 0.000 0.000 0.261 34 E C -1.853 174.815 176.600 0.114 0.000 1.088 34 E CA -1.577 54.886 56.400 0.105 0.000 0.915 34 E CB 0.526 30.280 29.700 0.090 0.000 1.141 34 E HN 0.100 nan 8.360 nan 0.000 0.433 35 P HA 0.032 nan 4.420 nan 0.000 0.302 35 P C -0.058 177.296 177.300 0.090 0.000 1.301 35 P CA -0.053 63.092 63.100 0.075 0.000 0.745 35 P CB 0.411 32.137 31.700 0.044 0.000 1.331 36 A N -0.553 122.305 122.820 0.065 0.000 1.897 36 A HA 0.088 4.408 4.320 0.000 0.000 0.215 36 A C 1.013 178.629 177.584 0.054 0.000 1.181 36 A CA 1.319 53.392 52.037 0.060 0.000 0.620 36 A CB -0.699 18.321 19.000 0.033 0.000 0.821 36 A HN 0.313 nan 8.150 nan 0.000 0.443 37 V N 0.706 120.644 119.914 0.039 0.000 2.398 37 V HA 0.373 4.493 4.120 0.000 0.000 0.282 37 V C -1.059 175.071 176.094 0.060 0.000 1.014 37 V CA -0.445 61.887 62.300 0.052 0.000 0.838 37 V CB 1.390 33.239 31.823 0.045 0.000 1.018 37 V HN 0.063 nan 8.190 nan 0.000 0.432 38 V N 5.785 125.728 119.914 0.050 0.000 2.357 38 V HA 0.457 4.577 4.120 0.000 0.000 0.284 38 V C 0.462 176.595 176.094 0.066 0.000 1.018 38 V CA -0.676 61.653 62.300 0.048 0.000 0.841 38 V CB 1.798 33.622 31.823 0.002 0.000 0.991 38 V HN 0.879 nan 8.190 nan 0.000 0.437 39 R N 6.395 126.976 120.500 0.136 0.000 2.442 39 R HA 0.432 4.772 4.340 0.000 0.000 0.291 39 R C -0.453 175.873 176.300 0.044 0.000 1.069 39 R CA -0.129 56.039 56.100 0.114 0.000 1.022 39 R CB 0.459 30.873 30.300 0.189 0.000 0.976 39 R HN 0.789 nan 8.270 nan 0.000 0.443 40 I N 0.913 121.487 120.570 0.006 0.000 2.465 40 I HA 0.287 4.457 4.170 0.000 0.000 0.291 40 I C 0.443 176.569 176.117 0.016 0.000 1.014 40 I CA -0.883 60.422 61.300 0.009 0.000 1.093 40 I CB 2.271 40.266 38.000 -0.009 0.000 1.267 40 I HN 0.716 nan 8.210 nan 0.000 0.431 41 E N 3.149 123.368 120.200 0.032 0.000 2.130 41 E HA -0.089 4.261 4.350 0.000 0.000 0.196 41 E C 0.053 176.685 176.600 0.053 0.000 0.998 41 E CA 1.290 57.715 56.400 0.041 0.000 0.806 41 E CB 0.329 30.054 29.700 0.043 0.000 0.738 41 E HN 0.482 nan 8.360 nan 0.000 0.459 42 R N -0.001 120.521 120.500 0.036 0.000 2.686 42 R HA 0.340 4.680 4.340 0.000 0.000 0.283 42 R C -2.722 173.558 176.300 -0.034 0.000 0.978 42 R CA -2.418 53.690 56.100 0.014 0.000 0.897 42 R CB 1.228 31.549 30.300 0.034 0.000 1.192 42 R HN -0.101 nan 8.270 nan 0.000 0.457 43 P HA 0.095 nan 4.420 nan 0.000 0.267 43 P C 0.444 177.718 177.300 -0.044 0.000 1.209 43 P CA 0.149 63.168 63.100 -0.134 0.000 0.763 43 P CB 0.618 32.081 31.700 -0.394 0.000 0.816 44 T N 2.510 117.092 114.554 0.047 0.000 2.833 44 T HA -0.100 4.250 4.350 0.000 0.000 0.269 44 T C 0.781 175.462 174.700 -0.032 0.000 1.054 44 T CA 1.271 63.423 62.100 0.087 0.000 1.135 44 T CB -0.194 68.802 68.868 0.214 0.000 0.869 44 T HN 0.360 nan 8.240 nan 0.000 0.466 45 R N 1.198 121.560 120.500 -0.231 0.000 3.050 45 R HA 0.381 4.721 4.340 0.000 0.000 0.275 45 R C 0.997 177.040 176.300 -0.429 0.000 1.373 45 R CA -0.228 55.577 56.100 -0.492 0.000 1.612 45 R CB 0.148 29.835 30.300 -1.021 0.000 1.218 45 R HN 0.238 nan 8.270 nan 0.000 0.621 46 L N 1.798 122.894 121.223 -0.213 0.000 1.997 46 L HA -0.337 4.003 4.340 0.000 0.000 0.216 46 L C 2.058 178.797 176.870 -0.218 0.000 1.074 46 L CA 2.174 56.908 54.840 -0.176 0.000 0.763 46 L CB -0.170 41.909 42.059 0.033 0.000 0.890 46 L HN 0.642 nan 8.230 nan 0.000 0.434 47 D N -0.923 119.388 120.400 -0.148 0.000 2.092 47 D HA -0.285 4.355 4.640 0.000 0.000 0.193 47 D C 2.103 178.243 176.300 -0.267 0.000 0.994 47 D CA 1.101 54.981 54.000 -0.200 0.000 0.828 47 D CB -0.542 40.232 40.800 -0.043 0.000 0.963 47 D HN 0.195 nan 8.370 nan 0.000 0.450 48 R N 1.171 121.456 120.500 -0.359 0.000 2.094 48 R HA -0.071 4.269 4.340 0.000 0.000 0.239 48 R C 2.535 178.618 176.300 -0.362 0.000 1.137 48 R CA 1.720 57.545 56.100 -0.457 0.000 0.943 48 R CB -1.238 28.517 30.300 -0.908 0.000 0.850 48 R HN 0.373 nan 8.270 nan 0.000 0.433 49 A N 1.227 123.804 122.820 -0.404 0.000 1.851 49 A HA -0.215 4.105 4.320 0.000 0.000 0.216 49 A C 2.297 179.886 177.584 0.009 0.000 1.195 49 A CA 1.897 53.851 52.037 -0.140 0.000 0.622 49 A CB -0.564 18.234 19.000 -0.337 0.000 0.831 49 A HN 0.361 nan 8.150 nan 0.000 0.444 50 R N -0.715 119.767 120.500 -0.030 0.000 2.091 50 R HA -0.123 4.217 4.340 0.000 0.000 0.238 50 R C 2.555 178.829 176.300 -0.043 0.000 1.136 50 R CA 1.522 57.628 56.100 0.010 0.000 0.959 50 R CB -0.577 29.634 30.300 -0.149 0.000 0.856 50 R HN 0.529 nan 8.270 nan 0.000 0.437 51 S N 0.546 116.187 115.700 -0.099 0.000 2.442 51 S HA 0.003 4.473 4.470 0.000 0.000 0.236 51 S C 1.725 176.313 174.600 -0.021 0.000 1.007 51 S CA 0.740 58.897 58.200 -0.071 0.000 0.965 51 S CB 0.050 63.194 63.200 -0.093 0.000 0.773 51 S HN 0.241 nan 8.310 nan 0.000 0.504 52 L N -0.540 120.686 121.223 0.006 0.000 2.477 52 L HA 0.295 4.635 4.340 0.000 0.000 0.220 52 L C 1.838 178.756 176.870 0.081 0.000 1.106 52 L CA 0.798 55.670 54.840 0.053 0.000 0.851 52 L CB 0.013 42.129 42.059 0.095 0.000 0.994 52 L HN 0.575 nan 8.230 nan 0.000 0.462 53 G N -1.615 107.235 108.800 0.083 0.000 2.613 53 G HA2 -0.249 3.711 3.960 0.000 0.000 0.199 53 G HA3 -0.249 3.711 3.960 0.000 0.000 0.199 53 G C 0.021 174.965 174.900 0.073 0.000 0.991 53 G CA -0.526 44.624 45.100 0.084 0.000 0.756 53 G HN 0.119 nan 8.290 nan 0.000 0.515 54 Y N 2.266 122.553 120.300 -0.022 0.000 2.683 54 Y HA 0.498 5.048 4.550 0.000 0.000 0.340 54 Y C 0.332 176.206 175.900 -0.045 0.000 1.245 54 Y CA 0.747 58.826 58.100 -0.034 0.000 1.485 54 Y CB 0.518 38.962 38.460 -0.026 0.000 1.328 54 Y HN 0.098 nan 8.280 nan 0.000 0.603 55 K N 3.818 123.631 120.400 -0.979 0.000 2.543 55 K HA 0.548 4.868 4.320 0.000 0.000 0.255 55 K C -1.455 174.578 176.600 -0.945 0.000 0.934 55 K CA -0.783 55.096 56.287 -0.680 0.000 0.810 55 K CB 1.839 34.138 32.500 -0.336 0.000 1.315 55 K HN 0.691 nan 8.250 nan 0.000 0.433 56 A N 3.563 126.088 122.820 -0.492 0.000 2.899 56 A HA 0.144 4.464 4.320 0.000 0.000 0.287 56 A C -0.175 177.281 177.584 -0.213 0.000 1.715 56 A CA 0.604 52.484 52.037 -0.262 0.000 1.393 56 A CB -0.412 18.575 19.000 -0.022 0.000 1.070 56 A HN 0.643 nan 8.150 nan 0.000 0.587 57 K N 1.060 121.300 120.400 -0.267 0.000 2.495 57 K HA 0.365 4.685 4.320 0.000 0.000 0.268 57 K C -0.773 175.701 176.600 -0.210 0.000 1.008 57 K CA -0.707 55.460 56.287 -0.199 0.000 0.882 57 K CB 1.229 33.610 32.500 -0.199 0.000 1.443 57 K HN 0.639 nan 8.250 nan 0.000 0.447 58 Q N 0.228 119.895 119.800 -0.221 0.000 2.304 58 Q HA 0.284 4.624 4.340 0.000 0.000 0.260 58 Q C 0.362 176.093 176.000 -0.448 0.000 0.965 58 Q CA 0.825 56.417 55.803 -0.352 0.000 0.898 58 Q CB 1.099 29.574 28.738 -0.439 0.000 1.196 58 Q HN 0.939 nan 8.270 nan 0.000 0.402 59 G N 2.741 111.294 108.800 -0.411 0.000 2.159 59 G HA2 -0.226 3.734 3.960 0.000 0.000 0.227 59 G HA3 -0.226 3.734 3.960 0.000 0.000 0.227 59 G C -0.014 174.763 174.900 -0.204 0.000 0.986 59 G CA -0.578 44.347 45.100 -0.291 0.000 0.651 59 G HN 0.558 nan 8.290 nan 0.000 0.523 60 I N 0.904 121.350 120.570 -0.206 0.000 2.362 60 I HA 0.599 4.769 4.170 0.000 0.000 0.289 60 I C -0.263 175.777 176.117 -0.128 0.000 0.994 60 I CA -1.027 60.165 61.300 -0.181 0.000 1.158 60 I CB 1.384 39.233 38.000 -0.251 0.000 1.315 60 I HN -0.057 nan 8.210 nan 0.000 0.451 61 I N 6.751 127.241 120.570 -0.133 0.000 2.740 61 I HA 0.524 4.694 4.170 0.000 0.000 0.303 61 I C -0.374 175.665 176.117 -0.130 0.000 1.044 61 I CA -0.704 60.502 61.300 -0.156 0.000 1.064 61 I CB 2.228 40.035 38.000 -0.322 0.000 1.249 61 I HN 0.104 nan 8.210 nan 0.000 0.433 62 V N 4.959 124.810 119.914 -0.105 0.000 2.823 62 V HA 0.809 4.929 4.120 0.000 0.000 0.312 62 V C -0.816 175.195 176.094 -0.137 0.000 1.072 62 V CA -0.718 61.522 62.300 -0.101 0.000 0.937 62 V CB 2.379 34.179 31.823 -0.039 0.000 1.013 62 V HN 0.454 nan 8.190 nan 0.000 0.430 63 V N 2.879 122.706 119.914 -0.146 0.000 3.048 63 V HA 0.547 4.667 4.120 0.000 0.000 0.303 63 V C -0.557 175.465 176.094 -0.121 0.000 1.214 63 V CA -0.874 61.372 62.300 -0.090 0.000 0.984 63 V CB 2.295 34.112 31.823 -0.011 0.000 1.054 63 V HN 0.917 nan 8.190 nan 0.000 0.430 64 R N 1.954 122.379 120.500 -0.125 0.000 2.407 64 R HA 0.837 5.177 4.340 0.000 0.000 0.303 64 R C -1.737 174.522 176.300 -0.068 0.000 0.981 64 R CA -0.317 55.671 56.100 -0.186 0.000 0.905 64 R CB 1.824 31.888 30.300 -0.393 0.000 1.099 64 R HN 0.548 nan 8.270 nan 0.000 0.459 65 V N 3.189 123.101 119.914 -0.004 0.000 2.540 65 V HA 0.595 4.715 4.120 0.000 0.000 0.302 65 V C -0.436 175.716 176.094 0.098 0.000 1.035 65 V CA -0.859 61.473 62.300 0.052 0.000 0.873 65 V CB 1.634 33.473 31.823 0.027 0.000 0.992 65 V HN 0.959 nan 8.190 nan 0.000 0.428 66 A N 6.244 129.107 122.820 0.072 0.000 2.292 66 A HA 0.911 5.231 4.320 0.000 0.000 0.319 66 A C -0.819 176.723 177.584 -0.069 0.000 1.206 66 A CA -0.441 51.549 52.037 -0.079 0.000 0.835 66 A CB 0.595 19.630 19.000 0.059 0.000 1.164 66 A HN 0.598 nan 8.150 nan 0.000 0.505 67 I N 2.448 122.935 120.570 -0.140 0.000 2.730 67 I HA 0.403 4.573 4.170 0.000 0.000 0.298 67 I C 0.151 176.174 176.117 -0.156 0.000 1.089 67 I CA -0.794 60.447 61.300 -0.099 0.000 1.041 67 I CB 1.844 39.814 38.000 -0.051 0.000 1.235 67 I HN 0.935 nan 8.210 nan 0.000 0.423 68 R N 4.553 124.965 120.500 -0.146 0.000 2.590 68 R HA 0.274 4.614 4.340 0.000 0.000 0.274 68 R C -0.553 175.675 176.300 -0.120 0.000 1.061 68 R CA -0.120 55.874 56.100 -0.177 0.000 1.081 68 R CB 0.596 30.813 30.300 -0.138 0.000 0.984 68 R HN 0.548 nan 8.270 nan 0.000 0.448 69 K N 0.909 121.238 120.400 -0.119 0.000 2.118 69 K HA 0.442 4.762 4.320 0.000 0.000 0.240 69 K C 0.367 176.942 176.600 -0.042 0.000 1.035 69 K CA 0.503 56.753 56.287 -0.061 0.000 0.899 69 K CB 0.295 32.767 32.500 -0.045 0.000 1.085 69 K HN 0.924 nan 8.250 nan 0.000 0.498 70 G N 0.114 108.903 108.800 -0.018 0.000 2.615 70 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 70 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 70 G C -0.225 174.671 174.900 -0.007 0.000 1.339 70 G CA -0.246 44.848 45.100 -0.010 0.000 0.884 70 G HN 0.756 nan 8.290 nan 0.000 0.559 71 S N -0.954 114.743 115.700 -0.005 0.000 2.661 71 S HA 0.657 5.127 4.470 0.000 0.000 0.265 71 S C 1.006 175.603 174.600 -0.005 0.000 1.225 71 S CA 0.929 59.128 58.200 -0.001 0.000 0.986 71 S CB 1.327 64.528 63.200 0.002 0.000 1.008 71 S HN 2.407 nan 8.310 nan 0.000 0.565 72 S N 0.034 115.734 115.700 -0.001 0.000 2.563 72 S HA 0.113 4.583 4.470 0.000 0.000 0.294 72 S C -0.103 174.495 174.600 -0.004 0.000 1.279 72 S CA -0.357 57.842 58.200 -0.001 0.000 1.069 72 S CB -0.392 62.811 63.200 0.005 0.000 0.828 72 S HN 0.594 nan 8.310 nan 0.000 0.497 73 R N 3.410 123.904 120.500 -0.009 0.000 2.608 73 R HA 0.281 4.621 4.340 0.000 0.000 0.277 73 R C 0.193 176.489 176.300 -0.007 0.000 1.341 73 R CA 0.041 56.133 56.100 -0.012 0.000 1.199 73 R CB -0.095 30.195 30.300 -0.018 0.000 1.156 73 R HN 0.562 nan 8.270 nan 0.000 0.558 74 R N 1.375 121.873 120.500 -0.003 0.000 2.343 74 R HA 0.295 4.635 4.340 0.000 0.000 0.320 74 R C -0.725 175.573 176.300 -0.004 0.000 0.956 74 R CA -0.369 55.732 56.100 0.002 0.000 0.836 74 R CB 1.055 31.363 30.300 0.014 0.000 1.151 74 R HN 0.356 nan 8.270 nan 0.000 0.450 75 T N 4.482 119.031 114.554 -0.007 0.000 2.888 75 T HA 0.042 4.392 4.350 0.000 0.000 0.301 75 T C 0.426 175.109 174.700 -0.028 0.000 1.001 75 T CA 0.030 62.116 62.100 -0.023 0.000 1.147 75 T CB 0.421 69.277 68.868 -0.020 0.000 0.931 75 T HN 0.484 nan 8.240 nan 0.000 0.541 76 R N 2.478 122.930 120.500 -0.079 0.000 2.643 76 R HA 0.219 4.559 4.340 0.000 0.000 0.270 76 R C 0.114 176.289 176.300 -0.208 0.000 1.061 76 R CA -0.704 55.307 56.100 -0.148 0.000 1.107 76 R CB 0.172 30.309 30.300 -0.272 0.000 0.999 76 R HN 0.632 nan 8.270 nan 0.000 0.460 77 F N 2.979 122.928 119.950 -0.002 0.000 2.612 77 F HA 0.043 4.570 4.527 0.000 0.000 0.389 77 F C 0.065 175.863 175.800 -0.002 0.000 1.055 77 F CA -0.392 57.606 58.000 -0.002 0.000 1.232 77 F CB 0.247 39.246 39.000 -0.002 0.000 1.044 77 F HN 0.494 nan 8.300 nan 0.000 0.560 78 N N 2.584 121.305 118.700 0.036 0.000 2.322 78 N HA 0.110 4.851 4.740 0.000 0.000 0.194 78 N C -0.439 175.127 175.510 0.094 0.000 1.126 78 N CA 0.131 53.181 53.050 -0.000 0.000 0.845 78 N CB 0.181 38.665 38.487 -0.005 0.000 0.976 78 N HN 0.552 nan 8.380 nan 0.000 0.475 79 K N -1.416 119.119 120.400 0.226 0.000 2.367 79 K HA 0.432 4.752 4.320 0.000 0.000 0.272 79 K C -0.150 176.585 176.600 0.226 0.000 1.046 79 K CA -1.012 55.385 56.287 0.183 0.000 0.895 79 K CB 0.332 32.893 32.500 0.102 0.000 1.512 79 K HN -0.096 nan 8.250 nan 0.000 0.433 80 G N 1.160 110.014 108.800 0.091 0.000 2.272 80 G HA2 0.214 4.174 3.960 0.000 0.000 0.247 80 G HA3 0.214 4.174 3.960 0.000 0.000 0.247 80 G C -0.394 174.445 174.900 -0.102 0.000 1.272 80 G CA 0.343 45.445 45.100 0.002 0.000 0.921 80 G HN 0.170 nan 8.290 nan 0.000 0.495 81 R N 0.416 120.736 120.500 -0.300 0.000 2.604 81 R HA 0.314 4.654 4.340 0.000 0.000 0.281 81 R C 0.331 176.414 176.300 -0.362 0.000 1.020 81 R CA -0.910 54.938 56.100 -0.421 0.000 0.899 81 R CB 1.292 31.057 30.300 -0.892 0.000 1.205 81 R HN 0.810 nan 8.270 nan 0.000 0.450 82 R N 1.294 121.659 120.500 -0.225 0.000 2.641 82 R HA 0.191 4.531 4.340 0.000 0.000 0.269 82 R C 0.743 176.931 176.300 -0.187 0.000 1.074 82 R CA 0.240 56.242 56.100 -0.164 0.000 1.133 82 R CB 0.484 30.724 30.300 -0.099 0.000 1.029 82 R HN 0.800 nan 8.270 nan 0.000 0.488 83 S N 1.232 116.852 115.700 -0.133 0.000 2.393 83 S HA -0.294 4.176 4.470 0.000 0.000 0.234 83 S C 1.746 176.299 174.600 -0.078 0.000 1.064 83 S CA 1.367 59.509 58.200 -0.097 0.000 1.088 83 S CB -0.346 62.824 63.200 -0.050 0.000 0.939 83 S HN 0.679 nan 8.310 nan 0.000 0.448 84 K N 1.453 121.814 120.400 -0.066 0.000 2.089 84 K HA -0.076 4.244 4.320 0.000 0.000 0.210 84 K C 1.840 178.412 176.600 -0.047 0.000 1.048 84 K CA 1.437 57.697 56.287 -0.045 0.000 0.926 84 K CB -0.326 32.150 32.500 -0.040 0.000 0.714 84 K HN 0.422 nan 8.250 nan 0.000 0.448 85 R N -0.541 119.908 120.500 -0.085 0.000 2.334 85 R HA 0.190 4.530 4.340 0.000 0.000 0.216 85 R C 1.704 177.952 176.300 -0.086 0.000 0.905 85 R CA 0.036 56.091 56.100 -0.076 0.000 1.064 85 R CB -0.090 30.156 30.300 -0.091 0.000 1.046 85 R HN 0.262 nan 8.270 nan 0.000 0.508 86 M N 0.774 120.296 119.600 -0.130 0.000 2.618 86 M HA 0.131 4.611 4.480 0.000 0.000 0.240 86 M C 0.108 176.558 176.300 0.250 0.000 1.123 86 M CA 0.308 55.591 55.300 -0.028 0.000 1.060 86 M CB -0.188 32.335 32.600 -0.129 0.000 1.535 86 M HN 0.011 nan 8.290 nan 0.000 0.507 87 M N -0.875 118.796 119.600 0.119 0.000 2.249 87 M HA 0.043 4.523 4.480 0.000 0.000 0.340 87 M C 0.644 177.005 176.300 0.102 0.000 1.166 87 M CA 0.178 55.535 55.300 0.095 0.000 1.115 87 M CB 0.311 32.941 32.600 0.051 0.000 1.606 87 M HN -0.129 nan 8.290 nan 0.000 0.448 88 V N 0.092 120.047 119.914 0.070 0.000 3.151 88 V HA 0.002 4.122 4.120 0.000 0.000 0.235 88 V C 1.437 177.546 176.094 0.025 0.000 1.501 88 V CA 0.180 62.508 62.300 0.046 0.000 1.211 88 V CB 0.151 31.992 31.823 0.030 0.000 1.049 88 V HN 0.864 nan 8.190 nan 0.000 0.455 89 N N 1.179 119.893 118.700 0.023 0.000 2.220 89 N HA 0.006 4.746 4.740 0.000 0.000 0.182 89 N C 1.718 177.237 175.510 0.015 0.000 1.023 89 N CA 1.038 54.097 53.050 0.015 0.000 0.856 89 N CB 0.028 38.523 38.487 0.014 0.000 0.997 89 N HN 0.391 nan 8.380 nan 0.000 0.429 90 R N 0.227 120.738 120.500 0.019 0.000 2.300 90 R HA 0.291 4.631 4.340 0.000 0.000 0.199 90 R C 0.340 176.650 176.300 0.016 0.000 0.920 90 R CA -0.103 56.007 56.100 0.016 0.000 1.046 90 R CB 0.270 30.580 30.300 0.017 0.000 0.984 90 R HN 0.142 nan 8.270 nan 0.000 0.493 91 I N 1.563 122.145 120.570 0.019 0.000 2.634 91 I HA 0.009 4.179 4.170 0.000 0.000 0.284 91 I C 0.637 176.762 176.117 0.013 0.000 1.124 91 I CA 0.321 61.632 61.300 0.018 0.000 1.417 91 I CB 1.126 39.140 38.000 0.023 0.000 1.396 91 I HN 0.085 nan 8.210 nan 0.000 0.571 92 T N 3.466 118.027 114.554 0.011 0.000 2.906 92 T HA 0.558 4.908 4.350 0.000 0.000 0.295 92 T C -0.157 174.548 174.700 0.008 0.000 1.075 92 T CA -1.265 60.840 62.100 0.008 0.000 1.005 92 T CB 1.560 70.433 68.868 0.009 0.000 1.136 92 T HN 0.388 nan 8.240 nan 0.000 0.498 93 R N 1.038 121.541 120.500 0.005 0.000 2.707 93 R HA 0.317 4.657 4.340 0.000 0.000 0.270 93 R C 0.599 176.902 176.300 0.005 0.000 1.083 93 R CA -0.587 55.516 56.100 0.005 0.000 1.182 93 R CB 0.568 30.870 30.300 0.002 0.000 1.084 93 R HN 0.750 nan 8.270 nan 0.000 0.528 94 K N 0.645 121.048 120.400 0.006 0.000 2.404 94 K HA 0.054 4.374 4.320 0.000 0.000 0.194 94 K C 0.397 176.999 176.600 0.003 0.000 1.023 94 K CA 0.330 56.621 56.287 0.005 0.000 1.094 94 K CB 0.365 32.869 32.500 0.007 0.000 0.841 94 K HN 0.263 nan 8.250 nan 0.000 0.523 95 K N 2.728 123.128 120.400 -0.001 0.000 2.339 95 K HA 0.084 4.404 4.320 0.000 0.000 0.264 95 K C -0.650 175.941 176.600 -0.015 0.000 0.986 95 K CA -0.692 55.590 56.287 -0.008 0.000 0.866 95 K CB 0.736 33.232 32.500 -0.007 0.000 1.103 95 K HN 0.043 nan 8.250 nan 0.000 0.441 96 N N 4.409 123.098 118.700 -0.019 0.000 2.416 96 N HA -0.054 4.686 4.740 0.000 0.000 0.246 96 N C 1.078 176.557 175.510 -0.051 0.000 1.260 96 N CA 0.156 53.193 53.050 -0.022 0.000 0.897 96 N CB 0.524 39.004 38.487 -0.011 0.000 1.110 96 N HN 0.582 nan 8.380 nan 0.000 0.439 97 I N -0.061 120.485 120.570 -0.041 0.000 2.335 97 I HA -0.327 3.843 4.170 0.000 0.000 0.251 97 I C 2.626 178.611 176.117 -0.219 0.000 1.129 97 I CA 1.362 62.621 61.300 -0.069 0.000 1.402 97 I CB -0.315 37.689 38.000 0.007 0.000 1.069 97 I HN 0.690 nan 8.210 nan 0.000 0.424 98 Q N 1.175 120.778 119.800 -0.328 0.000 2.124 98 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 98 Q C 2.304 178.077 176.000 -0.379 0.000 0.977 98 Q CA 1.564 56.941 55.803 -0.711 0.000 0.850 98 Q CB -0.027 28.448 28.738 -0.439 0.000 0.901 98 Q HN 0.321 nan 8.270 nan 0.000 0.429 99 R N 0.032 120.409 120.500 -0.205 0.000 2.115 99 R HA -0.008 4.332 4.340 0.000 0.000 0.230 99 R C 2.103 178.326 176.300 -0.129 0.000 1.111 99 R CA 1.246 57.261 56.100 -0.142 0.000 0.976 99 R CB -0.112 30.136 30.300 -0.087 0.000 0.870 99 R HN 0.376 nan 8.270 nan 0.000 0.445 100 I N 0.052 120.553 120.570 -0.115 0.000 2.202 100 I HA -0.241 3.929 4.170 0.000 0.000 0.242 100 I C 2.403 178.466 176.117 -0.090 0.000 1.091 100 I CA 1.202 62.457 61.300 -0.076 0.000 1.368 100 I CB -0.485 37.480 38.000 -0.059 0.000 1.058 100 I HN 0.269 nan 8.210 nan 0.000 0.410 101 A N 0.858 123.594 122.820 -0.140 0.000 1.873 101 A HA -0.265 4.055 4.320 0.000 0.000 0.218 101 A C 2.208 179.727 177.584 -0.110 0.000 1.193 101 A CA 1.990 53.954 52.037 -0.122 0.000 0.629 101 A CB -0.761 18.122 19.000 -0.195 0.000 0.826 101 A HN 0.467 nan 8.150 nan 0.000 0.447 102 E N -0.417 119.690 120.200 -0.154 0.000 2.070 102 E HA -0.254 4.096 4.350 0.000 0.000 0.197 102 E C 2.059 178.569 176.600 -0.150 0.000 1.004 102 E CA 1.541 57.854 56.400 -0.145 0.000 0.805 102 E CB -0.290 29.312 29.700 -0.163 0.000 0.744 102 E HN 0.754 nan 8.360 nan 0.000 0.451 103 E N 0.593 120.695 120.200 -0.164 0.000 2.058 103 E HA -0.188 4.162 4.350 0.000 0.000 0.194 103 E C 2.232 178.829 176.600 -0.006 0.000 0.997 103 E CA 0.898 57.195 56.400 -0.173 0.000 0.801 103 E CB -0.075 29.585 29.700 -0.067 0.000 0.746 103 E HN 0.168 nan 8.360 nan 0.000 0.450 104 R N 0.406 120.915 120.500 0.016 0.000 2.083 104 R HA -0.154 4.186 4.340 0.000 0.000 0.237 104 R C 2.411 178.751 176.300 0.066 0.000 1.137 104 R CA 1.237 57.365 56.100 0.048 0.000 0.951 104 R CB -0.401 29.913 30.300 0.023 0.000 0.851 104 R HN 0.122 nan 8.270 nan 0.000 0.434 105 A N 1.585 124.443 122.820 0.063 0.000 1.908 105 A HA -0.241 4.079 4.320 0.000 0.000 0.218 105 A C 2.020 179.757 177.584 0.254 0.000 1.181 105 A CA 1.628 53.763 52.037 0.163 0.000 0.627 105 A CB -0.776 18.287 19.000 0.105 0.000 0.818 105 A HN 0.365 nan 8.150 nan 0.000 0.445 106 N N -0.043 118.732 118.700 0.125 0.000 2.069 106 N HA -0.193 4.547 4.740 0.000 0.000 0.191 106 N C 1.938 177.598 175.510 0.249 0.000 1.031 106 N CA 1.624 54.765 53.050 0.152 0.000 0.852 106 N CB -0.287 38.163 38.487 -0.062 0.000 1.018 106 N HN 0.535 nan 8.380 nan 0.000 0.423 107 R N 0.329 120.980 120.500 0.253 0.000 2.105 107 R HA -0.059 4.281 4.340 0.000 0.000 0.239 107 R C 1.938 178.268 176.300 0.050 0.000 1.135 107 R CA 1.007 57.225 56.100 0.198 0.000 0.967 107 R CB -0.033 30.369 30.300 0.169 0.000 0.861 107 R HN 0.154 nan 8.270 nan 0.000 0.442 108 K N 0.095 120.480 120.400 -0.025 0.000 2.209 108 K HA -0.082 4.238 4.320 0.000 0.000 0.204 108 K C 0.563 176.827 176.600 -0.559 0.000 1.048 108 K CA 1.102 57.200 56.287 -0.315 0.000 0.940 108 K CB -0.010 32.229 32.500 -0.435 0.000 0.729 108 K HN 0.156 nan 8.250 nan 0.000 0.451 109 F N 1.800 121.770 119.950 0.033 0.000 2.471 109 F HA 0.231 4.758 4.527 0.000 0.000 0.318 109 F C -1.489 174.336 175.800 0.042 0.000 1.308 109 F CA -2.359 55.657 58.000 0.027 0.000 1.162 109 F CB 1.007 40.014 39.000 0.012 0.000 1.383 109 F HN -0.098 nan 8.300 nan 0.000 0.552 110 P HA -0.303 nan 4.420 nan 0.000 0.219 110 P C 1.014 178.387 177.300 0.121 0.000 1.151 110 P CA 1.877 65.048 63.100 0.117 0.000 0.850 110 P CB 0.192 31.925 31.700 0.055 0.000 0.784 111 N N -0.406 118.367 118.700 0.122 0.000 2.416 111 N HA -0.016 4.724 4.740 0.000 0.000 0.177 111 N C 0.973 176.533 175.510 0.084 0.000 1.036 111 N CA 0.298 53.404 53.050 0.092 0.000 0.901 111 N CB -0.685 37.850 38.487 0.079 0.000 0.976 111 N HN 0.231 nan 8.380 nan 0.000 0.444 112 L N 0.421 121.709 121.223 0.108 0.000 2.431 112 L HA 0.444 4.784 4.340 0.000 0.000 0.260 112 L C 0.447 177.344 176.870 0.045 0.000 1.098 112 L CA -0.816 54.052 54.840 0.046 0.000 0.800 112 L CB 0.718 42.781 42.059 0.007 0.000 1.210 112 L HN -0.111 nan 8.230 nan 0.000 0.465 113 R N -0.058 120.433 120.500 -0.015 0.000 2.561 113 R HA 0.454 4.794 4.340 0.000 0.000 0.297 113 R C -1.245 175.019 176.300 -0.060 0.000 0.969 113 R CA -0.883 55.206 56.100 -0.018 0.000 0.879 113 R CB 2.328 32.609 30.300 -0.032 0.000 1.178 113 R HN 0.268 nan 8.270 nan 0.000 0.445 114 V N 4.785 124.668 119.914 -0.052 0.000 2.540 114 V HA -0.077 4.043 4.120 0.000 0.000 0.297 114 V C 1.228 177.304 176.094 -0.030 0.000 1.024 114 V CA 0.374 62.636 62.300 -0.063 0.000 1.105 114 V CB 0.845 32.616 31.823 -0.087 0.000 0.938 114 V HN 0.668 nan 8.190 nan 0.000 0.482 115 L N 4.286 125.490 121.223 -0.031 0.000 2.269 115 L HA 0.371 4.711 4.340 0.000 0.000 0.200 115 L C 0.694 177.602 176.870 0.064 0.000 1.069 115 L CA 1.539 56.394 54.840 0.024 0.000 0.804 115 L CB 0.235 42.291 42.059 -0.006 0.000 0.987 115 L HN 0.832 nan 8.230 nan 0.000 0.468 116 N N -1.189 117.528 118.700 0.028 0.000 3.465 116 N HA 0.193 4.933 4.740 0.000 0.000 0.244 116 N C -1.574 173.936 175.510 0.001 0.000 1.454 116 N CA 0.423 53.495 53.050 0.036 0.000 0.865 116 N CB 1.483 40.016 38.487 0.078 0.000 1.439 116 N HN 0.144 nan 8.380 nan 0.000 0.480 117 S N -0.356 115.351 115.700 0.012 0.000 2.565 117 S HA 0.784 5.254 4.470 0.000 0.000 0.269 117 S C -1.804 172.816 174.600 0.033 0.000 1.153 117 S CA -0.732 57.425 58.200 -0.073 0.000 0.835 117 S CB 1.653 64.785 63.200 -0.113 0.000 1.122 117 S HN 0.628 nan 8.310 nan 0.000 0.462 118 Y N -1.146 119.170 120.300 0.027 0.000 2.597 118 Y HA 0.837 5.387 4.550 0.000 0.000 0.340 118 Y C -0.166 175.764 175.900 0.051 0.000 1.097 118 Y CA -0.967 57.151 58.100 0.030 0.000 1.037 118 Y CB 0.882 39.298 38.460 -0.074 0.000 1.305 118 Y HN 0.853 nan 8.280 nan 0.000 0.463 119 S N 0.276 116.106 115.700 0.218 0.000 2.603 119 S HA 0.536 5.006 4.470 0.000 0.000 0.268 119 S C -0.051 174.572 174.600 0.038 0.000 1.317 119 S CA 0.154 58.322 58.200 -0.054 0.000 1.012 119 S CB 0.589 63.768 63.200 -0.035 0.000 0.926 119 S HN 1.431 nan 8.310 nan 0.000 0.539 120 V N 0.263 120.200 119.914 0.038 0.000 2.947 120 V HA 0.706 4.826 4.120 0.000 0.000 0.381 120 V C 0.519 176.958 176.094 0.574 0.000 1.376 120 V CA 0.003 62.429 62.300 0.209 0.000 1.292 120 V CB -0.744 31.180 31.823 0.167 0.000 1.295 120 V HN 1.491 nan 8.190 nan 0.000 0.617 121 G N 1.046 110.139 108.800 0.490 0.000 2.710 121 G HA2 0.182 4.142 3.960 0.000 0.000 0.668 121 G HA3 0.182 4.142 3.960 0.000 0.000 0.668 121 G C -0.704 174.532 174.900 0.560 0.000 1.320 121 G CA 0.071 45.479 45.100 0.514 0.000 0.860 121 G HN 1.696 nan 8.290 nan 0.000 0.538 122 E N -0.706 119.809 120.200 0.525 0.000 2.401 122 E HA 0.630 4.980 4.350 0.000 0.000 0.280 122 E C -0.678 176.186 176.600 0.439 0.000 1.039 122 E CA -0.302 56.380 56.400 0.471 0.000 0.814 122 E CB 1.800 31.622 29.700 0.203 0.000 1.275 122 E HN 0.800 nan 8.360 nan 0.000 0.448 123 D N 1.037 121.675 120.400 0.397 0.000 2.636 123 D HA 0.328 4.968 4.640 0.000 0.000 0.236 123 D C 1.294 177.703 176.300 0.183 0.000 1.176 123 D CA -0.032 54.159 54.000 0.319 0.000 1.081 123 D CB -0.439 40.608 40.800 0.410 0.000 1.213 123 D HN 0.526 nan 8.370 nan 0.000 0.633 124 G N -1.217 107.677 108.800 0.158 0.000 2.448 124 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 124 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 124 G C 1.236 176.164 174.900 0.046 0.000 1.127 124 G CA 1.202 46.358 45.100 0.094 0.000 0.766 124 G HN 0.622 nan 8.290 nan 0.000 0.552 125 R N -1.580 118.938 120.500 0.030 0.000 2.544 125 R HA 0.310 4.650 4.340 0.000 0.000 0.303 125 R C -0.005 176.166 176.300 -0.215 0.000 0.939 125 R CA -0.387 55.659 56.100 -0.090 0.000 1.102 125 R CB 0.170 30.390 30.300 -0.135 0.000 1.440 125 R HN 0.367 nan 8.270 nan 0.000 0.532 126 H N 0.846 119.744 119.070 -0.286 0.000 2.649 126 H HA 0.593 5.149 4.556 0.000 0.000 0.337 126 H C -0.890 174.110 175.328 -0.546 0.000 1.282 126 H CA -0.567 55.126 56.048 -0.592 0.000 1.333 126 H CB 1.299 30.238 29.762 -1.371 0.000 1.787 126 H HN -0.159 nan 8.280 nan 0.000 0.632 127 K N 0.779 120.892 120.400 -0.478 0.000 2.550 127 K HA 0.168 4.488 4.320 0.000 0.000 0.252 127 K C -1.631 174.804 176.600 -0.274 0.000 0.943 127 K CA -0.620 55.540 56.287 -0.212 0.000 0.806 127 K CB 2.099 34.598 32.500 -0.002 0.000 1.289 127 K HN 0.442 nan 8.250 nan 0.000 0.435 128 W N 1.913 123.196 121.300 -0.028 0.000 2.632 128 W HA 0.354 5.014 4.660 0.000 0.000 0.328 128 W C -0.196 176.134 176.519 -0.315 0.000 1.044 128 W CA -0.491 56.785 57.345 -0.115 0.000 1.225 128 W CB 1.822 31.158 29.460 -0.207 0.000 1.396 128 W HN 0.625 nan 8.180 nan 0.000 0.499 129 H N 0.220 119.314 119.070 0.040 0.000 2.771 129 H HA 0.229 4.785 4.556 0.000 0.000 0.361 129 H C -0.935 174.232 175.328 -0.269 0.000 1.108 129 H CA -0.688 55.291 56.048 -0.114 0.000 1.201 129 H CB 2.304 32.003 29.762 -0.105 0.000 1.681 129 H HN 0.221 nan 8.280 nan 0.000 0.534 130 E N 1.883 121.818 120.200 -0.441 0.000 2.174 130 E HA 0.402 4.752 4.350 0.000 0.000 0.282 130 E C -0.789 175.480 176.600 -0.551 0.000 0.992 130 E CA -0.661 55.401 56.400 -0.562 0.000 0.803 130 E CB 1.441 30.682 29.700 -0.765 0.000 1.090 130 E HN 0.207 nan 8.360 nan 0.000 0.396 131 V N 5.239 124.975 119.914 -0.297 0.000 2.483 131 V HA 0.354 4.474 4.120 0.000 0.000 0.295 131 V C 0.016 176.008 176.094 -0.171 0.000 1.035 131 V CA -0.681 61.490 62.300 -0.214 0.000 0.896 131 V CB 1.403 33.143 31.823 -0.138 0.000 0.986 131 V HN 0.588 nan 8.190 nan 0.000 0.447 132 I N 5.731 126.236 120.570 -0.109 0.000 2.315 132 I HA 0.415 4.585 4.170 0.000 0.000 0.291 132 I C -0.617 175.448 176.117 -0.087 0.000 1.006 132 I CA -0.136 61.134 61.300 -0.050 0.000 1.265 132 I CB 1.096 39.128 38.000 0.054 0.000 1.387 132 I HN 0.374 nan 8.210 nan 0.000 0.475 133 L N 7.175 128.313 121.223 -0.142 0.000 2.303 133 L HA 0.624 4.964 4.340 0.000 0.000 0.266 133 L C -0.497 176.277 176.870 -0.161 0.000 1.011 133 L CA -0.659 54.081 54.840 -0.167 0.000 0.818 133 L CB 1.587 43.491 42.059 -0.258 0.000 1.326 133 L HN 0.313 nan 8.230 nan 0.000 0.435 134 I N 0.409 120.886 120.570 -0.156 0.000 2.619 134 I HA 0.232 4.402 4.170 0.000 0.000 0.292 134 I C -0.959 175.080 176.117 -0.130 0.000 1.100 134 I CA -0.508 60.693 61.300 -0.165 0.000 1.043 134 I CB 1.841 39.708 38.000 -0.221 0.000 1.239 134 I HN 0.539 nan 8.210 nan 0.000 0.420 135 D N 8.449 128.785 120.400 -0.107 0.000 2.422 135 D HA 0.229 4.869 4.640 0.000 0.000 0.227 135 D C -1.578 174.696 176.300 -0.043 0.000 1.190 135 D CA -1.851 52.121 54.000 -0.046 0.000 0.905 135 D CB 1.419 42.217 40.800 -0.003 0.000 1.034 135 D HN 0.228 nan 8.370 nan 0.000 0.507 136 P HA -0.005 nan 4.420 nan 0.000 0.239 136 P C 0.037 177.318 177.300 -0.031 0.000 1.184 136 P CA 0.464 63.520 63.100 -0.072 0.000 0.760 136 P CB 0.617 32.272 31.700 -0.075 0.000 0.884 137 D N -2.499 117.901 120.400 0.001 0.000 2.441 137 D HA 0.004 4.644 4.640 0.000 0.000 0.210 137 D C 0.427 176.727 176.300 0.000 0.000 1.102 137 D CA 0.093 54.093 54.000 0.001 0.000 0.840 137 D CB -0.000 40.803 40.800 0.006 0.000 0.990 137 D HN 0.285 nan 8.370 nan 0.000 0.505 138 H N 2.903 121.945 119.070 -0.046 0.000 2.668 138 H HA 0.160 4.716 4.556 0.000 0.000 0.303 138 H C -2.192 173.107 175.328 -0.049 0.000 1.074 138 H CA -1.544 54.477 56.048 -0.044 0.000 1.406 138 H CB 1.346 31.078 29.762 -0.049 0.000 1.442 138 H HN -0.072 nan 8.280 nan 0.000 0.482 139 P HA 0.002 nan 4.420 nan 0.000 0.272 139 P C 0.397 177.789 177.300 0.154 0.000 1.248 139 P CA 1.389 64.470 63.100 -0.032 0.000 0.799 139 P CB 1.006 32.643 31.700 -0.106 0.000 0.997 140 A N -0.152 122.719 122.820 0.086 0.000 3.617 140 A HA -0.225 4.095 4.320 0.000 0.000 0.233 140 A C 1.445 179.042 177.584 0.022 0.000 0.775 140 A CA 1.252 53.338 52.037 0.081 0.000 1.591 140 A CB -2.744 16.351 19.000 0.158 0.000 1.021 140 A HN 0.450 nan 8.150 nan 0.000 0.691 141 I N -1.133 119.454 120.570 0.028 0.000 3.300 141 I HA 0.027 4.197 4.170 0.000 0.000 0.279 141 I C 2.142 178.226 176.117 -0.056 0.000 1.172 141 I CA 0.916 62.186 61.300 -0.050 0.000 1.431 141 I CB -0.199 37.758 38.000 -0.072 0.000 1.240 141 I HN 0.294 nan 8.210 nan 0.000 0.453 142 K N 0.639 121.023 120.400 -0.027 0.000 2.152 142 K HA -0.098 4.222 4.320 0.000 0.000 0.206 142 K C 1.787 178.373 176.600 -0.023 0.000 1.048 142 K CA 1.506 57.773 56.287 -0.033 0.000 0.933 142 K CB -0.075 32.410 32.500 -0.024 0.000 0.721 142 K HN 0.150 nan 8.250 nan 0.000 0.447 143 S N 0.525 116.217 115.700 -0.013 0.000 2.575 143 S HA -0.016 4.454 4.470 0.000 0.000 0.215 143 S C 0.126 174.720 174.600 -0.009 0.000 0.966 143 S CA -0.126 58.069 58.200 -0.007 0.000 0.911 143 S CB 0.106 63.304 63.200 -0.002 0.000 0.780 143 S HN 0.235 nan 8.310 nan 0.000 0.514 144 D N 2.235 122.621 120.400 -0.022 0.000 2.339 144 D HA 0.055 4.695 4.640 0.000 0.000 0.241 144 D C 0.017 176.314 176.300 -0.005 0.000 1.183 144 D CA -0.101 53.885 54.000 -0.023 0.000 0.859 144 D CB 0.661 41.431 40.800 -0.050 0.000 1.067 144 D HN 0.008 nan 8.370 nan 0.000 0.484 145 D N 2.756 123.165 120.400 0.014 0.000 2.384 145 D HA -0.125 4.515 4.640 0.000 0.000 0.222 145 D C 1.037 177.382 176.300 0.074 0.000 0.976 145 D CA 0.892 54.916 54.000 0.040 0.000 0.915 145 D CB 0.520 41.340 40.800 0.034 0.000 0.896 145 D HN 0.651 nan 8.370 nan 0.000 0.523 146 Q N -0.842 118.996 119.800 0.065 0.000 2.317 146 Q HA 0.217 4.557 4.340 0.000 0.000 0.220 146 Q C 1.710 177.820 176.000 0.183 0.000 0.873 146 Q CA 0.120 55.996 55.803 0.121 0.000 0.936 146 Q CB 1.159 29.939 28.738 0.071 0.000 1.105 146 Q HN 0.229 nan 8.270 nan 0.000 0.520 147 L N -0.196 121.028 121.223 0.003 0.000 2.993 147 L HA 0.110 4.450 4.340 0.000 0.000 0.264 147 L C 2.003 178.574 176.870 -0.498 0.000 1.154 147 L CA 0.300 54.966 54.840 -0.291 0.000 0.972 147 L CB 0.379 42.283 42.059 -0.258 0.000 1.373 147 L HN 0.087 nan 8.230 nan 0.000 0.564 148 S N 0.831 116.419 115.700 -0.187 0.000 2.440 148 S HA -0.216 4.254 4.470 0.000 0.000 0.240 148 S C 1.777 176.296 174.600 -0.134 0.000 1.014 148 S CA 1.086 59.199 58.200 -0.146 0.000 0.980 148 S CB -0.733 62.452 63.200 -0.026 0.000 0.775 148 S HN 0.684 nan 8.310 nan 0.000 0.499 149 W N 0.987 122.268 121.300 -0.032 0.000 2.392 149 W HA 0.077 4.737 4.660 0.000 0.000 0.279 149 W C 1.663 178.145 176.519 -0.062 0.000 1.225 149 W CA 0.191 57.521 57.345 -0.025 0.000 1.233 149 W CB -0.781 28.660 29.460 -0.032 0.000 1.122 149 W HN 0.343 nan 8.180 nan 0.000 0.561 150 I N 1.504 121.477 120.570 -0.995 0.000 3.444 150 I HA -0.143 4.027 4.170 0.000 0.000 0.287 150 I C 1.889 177.788 176.117 -0.363 0.000 1.302 150 I CA 0.673 61.356 61.300 -1.028 0.000 1.368 150 I CB 0.006 37.082 38.000 -1.541 0.000 1.048 150 I HN -0.163 nan 8.210 nan 0.000 0.487 151 S N 0.548 116.117 115.700 -0.218 0.000 2.496 151 S HA 0.130 4.600 4.470 0.000 0.000 0.224 151 S C 0.683 175.295 174.600 0.018 0.000 0.996 151 S CA -0.153 57.994 58.200 -0.089 0.000 0.927 151 S CB -0.026 63.129 63.200 -0.076 0.000 0.774 151 S HN 0.303 nan 8.310 nan 0.000 0.524 152 R N 1.704 122.260 120.500 0.093 0.000 2.640 152 R HA 0.060 4.400 4.340 0.000 0.000 0.270 152 R C 1.230 177.613 176.300 0.139 0.000 1.024 152 R CA 0.236 56.420 56.100 0.141 0.000 1.085 152 R CB -0.543 29.889 30.300 0.220 0.000 0.963 152 R HN 0.087 nan 8.270 nan 0.000 0.426 153 T N 2.567 117.175 114.554 0.089 0.000 2.759 153 T HA -0.143 4.207 4.350 0.000 0.000 0.269 153 T C 1.611 176.353 174.700 0.070 0.000 1.042 153 T CA 1.403 63.544 62.100 0.069 0.000 1.140 153 T CB -0.037 68.858 68.868 0.044 0.000 0.864 153 T HN 0.467 nan 8.240 nan 0.000 0.455 154 R N 0.151 120.685 120.500 0.057 0.000 2.341 154 R HA -0.033 4.307 4.340 0.000 0.000 0.213 154 R C 1.548 177.796 176.300 -0.086 0.000 1.082 154 R CA 0.700 56.790 56.100 -0.017 0.000 1.017 154 R CB -0.103 30.166 30.300 -0.052 0.000 0.860 154 R HN 0.472 nan 8.270 nan 0.000 0.473 155 H N -0.040 119.085 119.070 0.092 0.000 2.652 155 H HA 0.181 4.737 4.556 0.000 0.000 0.274 155 H C 0.008 175.389 175.328 0.088 0.000 1.021 155 H CA -0.113 56.002 56.048 0.111 0.000 1.187 155 H CB 0.419 30.272 29.762 0.151 0.000 1.505 155 H HN -0.005 nan 8.280 nan 0.000 0.530 156 R N 1.092 121.683 120.500 0.151 0.000 2.504 156 R HA -0.020 4.320 4.340 0.000 0.000 0.291 156 R C 0.499 176.895 176.300 0.159 0.000 0.974 156 R CA 0.086 56.264 56.100 0.130 0.000 1.077 156 R CB 0.315 30.668 30.300 0.088 0.000 0.926 156 R HN 0.248 nan 8.270 nan 0.000 0.407 157 L N 2.549 123.894 121.223 0.203 0.000 3.597 157 L HA -0.333 4.007 4.340 0.000 0.000 0.440 157 L C 1.433 178.448 176.870 0.242 0.000 1.277 157 L CA 0.422 55.455 54.840 0.323 0.000 0.852 157 L CB -1.316 40.980 42.059 0.395 0.000 1.708 157 L HN 0.772 nan 8.230 nan 0.000 0.885 158 R N -0.354 120.250 120.500 0.173 0.000 2.096 158 R HA -0.219 4.121 4.340 0.000 0.000 0.240 158 R C 2.123 178.448 176.300 0.040 0.000 1.139 158 R CA 2.086 58.281 56.100 0.158 0.000 0.952 158 R CB -0.855 29.589 30.300 0.240 0.000 0.854 158 R HN 0.748 nan 8.270 nan 0.000 0.436 159 T N 0.397 114.882 114.554 -0.115 0.000 2.622 159 T HA -0.175 4.175 4.350 0.000 0.000 0.266 159 T C 1.783 176.345 174.700 -0.230 0.000 1.047 159 T CA 1.497 63.435 62.100 -0.271 0.000 1.159 159 T CB -0.799 67.733 68.868 -0.559 0.000 0.863 159 T HN 0.213 nan 8.240 nan 0.000 0.422 160 F N 1.879 121.847 119.950 0.031 0.000 2.529 160 F HA 0.096 4.623 4.527 0.000 0.000 0.297 160 F C 2.627 178.438 175.800 0.018 0.000 1.114 160 F CA 0.496 58.508 58.000 0.020 0.000 1.467 160 F CB -0.489 38.522 39.000 0.019 0.000 1.096 160 F HN 0.051 nan 8.300 nan 0.000 0.586 161 R N -0.399 120.194 120.500 0.156 0.000 2.437 161 R HA 0.241 4.581 4.340 0.000 0.000 0.257 161 R C 1.441 177.775 176.300 0.056 0.000 0.927 161 R CA 0.532 56.693 56.100 0.100 0.000 1.078 161 R CB 0.562 30.915 30.300 0.089 0.000 1.161 161 R HN 0.267 nan 8.270 nan 0.000 0.529 162 G N 1.485 110.307 108.800 0.035 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 0.595 175.508 174.900 0.022 0.000 0.991 162 G CA 0.004 45.113 45.100 0.015 0.000 0.689 162 G HN 0.266 nan 8.290 nan 0.000 0.522 163 L N 0.333 121.581 121.223 0.042 0.000 2.610 163 L HA 0.111 4.451 4.340 0.000 0.000 0.232 163 L C 1.913 178.827 176.870 0.074 0.000 1.149 163 L CA 0.657 55.538 54.840 0.067 0.000 0.872 163 L CB -0.380 41.749 42.059 0.117 0.000 0.992 163 L HN 0.304 nan 8.230 nan 0.000 0.447 164 T N -0.596 113.982 114.554 0.041 0.000 2.726 164 T HA 0.039 4.389 4.350 0.000 0.000 0.294 164 T C 1.493 176.204 174.700 0.018 0.000 1.013 164 T CA 0.387 62.504 62.100 0.029 0.000 0.996 164 T CB 1.342 70.200 68.868 -0.015 0.000 1.016 164 T HN 0.385 nan 8.240 nan 0.000 0.529 165 S N 1.840 117.551 115.700 0.019 0.000 2.398 165 S HA -0.207 4.263 4.470 0.000 0.000 0.220 165 S C 2.341 176.944 174.600 0.005 0.000 1.038 165 S CA 1.268 59.477 58.200 0.015 0.000 1.080 165 S CB -1.181 62.033 63.200 0.024 0.000 1.039 165 S HN 0.815 nan 8.310 nan 0.000 0.419 166 A N 1.972 124.790 122.820 -0.004 0.000 2.019 166 A HA 0.226 4.546 4.320 0.000 0.000 0.219 166 A C 2.335 179.910 177.584 -0.015 0.000 1.164 166 A CA 1.598 53.629 52.037 -0.012 0.000 0.644 166 A CB -1.763 17.216 19.000 -0.035 0.000 0.805 166 A HN 0.708 nan 8.150 nan 0.000 0.449 167 G N -0.178 108.611 108.800 -0.017 0.000 2.480 167 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 167 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 167 G C 1.756 176.654 174.900 -0.003 0.000 1.200 167 G CA 1.022 46.115 45.100 -0.013 0.000 0.782 167 G HN 0.550 nan 8.290 nan 0.000 0.554 168 R N 0.005 120.506 120.500 0.001 0.000 2.081 168 R HA 0.015 4.355 4.340 0.000 0.000 0.235 168 R C 2.901 179.202 176.300 0.001 0.000 1.131 168 R CA 1.296 57.397 56.100 0.001 0.000 0.960 168 R CB -0.244 30.056 30.300 0.000 0.000 0.856 168 R HN 0.295 nan 8.270 nan 0.000 0.436 169 R N -0.186 120.315 120.500 0.002 0.000 2.073 169 R HA -0.170 4.170 4.340 0.000 0.000 0.234 169 R C 2.573 178.876 176.300 0.004 0.000 1.134 169 R CA 1.579 57.682 56.100 0.005 0.000 0.952 169 R CB -0.942 29.363 30.300 0.009 0.000 0.850 169 R HN 0.340 nan 8.270 nan 0.000 0.433 170 C N 1.187 120.488 119.300 0.001 0.000 2.410 170 C HA -0.041 4.419 4.460 0.000 0.000 0.281 170 C C 2.197 177.188 174.990 0.002 0.000 1.318 170 C CA 0.639 59.657 59.018 0.001 0.000 1.776 170 C CB -0.882 26.854 27.740 -0.006 0.000 1.942 170 C HN 0.336 nan 8.230 nan 0.000 0.508 171 R N -0.052 120.450 120.500 0.002 0.000 2.310 171 R HA 0.169 4.509 4.340 0.000 0.000 0.202 171 R C 1.631 177.933 176.300 0.003 0.000 0.933 171 R CA 0.716 56.818 56.100 0.003 0.000 1.054 171 R CB -0.275 30.027 30.300 0.003 0.000 0.985 171 R HN 0.685 nan 8.270 nan 0.000 0.489 172 G N 1.162 109.964 108.800 0.003 0.000 2.147 172 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 172 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 172 G C 0.460 175.361 174.900 0.002 0.000 1.005 172 G CA -0.079 45.023 45.100 0.003 0.000 0.713 172 G HN 0.321 nan 8.290 nan 0.000 0.515 173 L N -0.732 120.491 121.223 0.000 0.000 2.612 173 L HA 0.250 4.590 4.340 0.000 0.000 0.230 173 L C 2.720 179.589 176.870 -0.003 0.000 1.140 173 L CA -0.045 54.794 54.840 -0.002 0.000 0.896 173 L CB -0.190 41.867 42.059 -0.003 0.000 1.065 173 L HN 0.233 nan 8.230 nan 0.000 0.447 174 R N 0.644 121.144 120.500 -0.001 0.000 2.075 174 R HA -0.049 4.291 4.340 0.000 0.000 0.230 174 R C 1.272 177.571 176.300 -0.002 0.000 1.140 174 R CA 1.071 57.171 56.100 -0.001 0.000 0.928 174 R CB -0.572 29.730 30.300 0.003 0.000 0.834 174 R HN 0.368 nan 8.270 nan 0.000 0.429 175 G N 0.164 108.963 108.800 -0.000 0.000 2.441 175 G HA2 -0.054 3.906 3.960 0.000 0.000 0.243 175 G HA3 -0.054 3.906 3.960 0.000 0.000 0.243 175 G C 0.073 174.971 174.900 -0.003 0.000 1.281 175 G CA -0.312 44.788 45.100 -0.001 0.000 0.854 175 G HN 0.367 nan 8.290 nan 0.000 0.560 176 Q N 1.229 121.027 119.800 -0.004 0.000 2.396 176 Q HA 0.152 4.492 4.340 0.000 0.000 0.209 176 Q C 1.629 177.627 176.000 -0.004 0.000 0.906 176 Q CA 0.451 56.251 55.803 -0.005 0.000 0.927 176 Q CB 0.839 29.573 28.738 -0.006 0.000 1.069 176 Q HN 0.647 nan 8.270 nan 0.000 0.523 177 G N 0.759 109.558 108.800 -0.003 0.000 3.310 177 G HA2 0.131 4.091 3.960 0.000 0.000 0.176 177 G HA3 0.131 4.091 3.960 0.000 0.000 0.176 177 G C -0.673 174.226 174.900 -0.001 0.000 1.307 177 G CA -0.564 44.535 45.100 -0.002 0.000 0.935 177 G HN -0.031 nan 8.290 nan 0.000 0.628 178 K N 0.580 120.980 120.400 -0.000 0.000 2.543 178 K HA 0.242 4.562 4.320 0.000 0.000 0.279 178 K C 1.143 177.743 176.600 0.001 0.000 1.001 178 K CA 1.381 57.668 56.287 0.000 0.000 1.088 178 K CB -0.134 32.366 32.500 0.001 0.000 0.863 178 K HN 1.137 nan 8.250 nan 0.000 0.488 179 G N 1.883 110.684 108.800 0.001 0.000 2.279 179 G HA2 -0.294 3.666 3.960 0.000 0.000 0.223 179 G HA3 -0.294 3.666 3.960 0.000 0.000 0.223 179 G C 0.401 175.301 174.900 0.001 0.000 1.015 179 G CA 0.361 45.462 45.100 0.001 0.000 0.621 179 G HN 0.762 nan 8.290 nan 0.000 0.506 180 S N 0.565 116.266 115.700 0.000 0.000 2.622 180 S HA 0.447 4.917 4.470 0.000 0.000 0.236 180 S C 1.231 175.831 174.600 -0.001 0.000 0.956 180 S CA 0.858 59.058 58.200 -0.000 0.000 0.971 180 S CB 0.725 63.924 63.200 -0.001 0.000 0.782 180 S HN 0.401 nan 8.310 nan 0.000 0.468 181 E N 2.669 122.869 120.200 -0.000 0.000 2.077 181 E HA -0.053 4.297 4.350 0.000 0.000 0.193 181 E C 1.548 178.148 176.600 -0.001 0.000 0.989 181 E CA 1.084 57.483 56.400 -0.001 0.000 0.800 181 E CB -0.046 29.654 29.700 -0.000 0.000 0.746 181 E HN 0.468 nan 8.360 nan 0.000 0.452 182 K N 0.031 120.431 120.400 0.000 0.000 2.387 182 K HA 0.174 4.494 4.320 0.000 0.000 0.198 182 K C 1.307 177.907 176.600 0.001 0.000 1.022 182 K CA 0.117 56.404 56.287 0.000 0.000 1.128 182 K CB 0.964 33.464 32.500 0.001 0.000 0.853 182 K HN 0.039 nan 8.250 nan 0.000 0.523 183 V N 0.580 120.494 119.914 0.000 0.000 2.521 183 V HA 0.040 4.160 4.120 0.000 0.000 0.239 183 V C 1.065 177.159 176.094 -0.001 0.000 1.053 183 V CA 0.462 62.762 62.300 0.000 0.000 1.073 183 V CB 0.097 31.920 31.823 0.001 0.000 0.746 183 V HN 0.188 nan 8.190 nan 0.000 0.476 184 R N 1.627 122.126 120.500 -0.002 0.000 2.457 184 R HA 0.231 4.571 4.340 0.000 0.000 0.284 184 R C -1.770 174.529 176.300 -0.003 0.000 1.024 184 R CA -1.313 54.785 56.100 -0.003 0.000 1.025 184 R CB 1.419 31.716 30.300 -0.004 0.000 1.063 184 R HN 0.139 nan 8.270 nan 0.000 0.493 185 P HA 0.044 nan 4.420 nan 0.000 0.245 185 P C -0.823 176.475 177.300 -0.003 0.000 1.203 185 P CA 0.395 63.492 63.100 -0.005 0.000 0.792 185 P CB 0.594 32.291 31.700 -0.005 0.000 0.997 186 S N -1.912 113.787 115.700 -0.001 0.000 2.543 186 S HA 0.317 4.787 4.470 0.000 0.000 0.274 186 S C 0.539 175.140 174.600 0.002 0.000 1.149 186 S CA -0.809 57.392 58.200 0.001 0.000 0.866 186 S CB 0.616 63.816 63.200 0.001 0.000 1.111 186 S HN -0.156 nan 8.310 nan 0.000 0.457 187 L N 1.467 122.692 121.223 0.003 0.000 1.994 187 L HA -0.020 4.320 4.340 0.000 0.000 0.208 187 L C 3.023 179.895 176.870 0.004 0.000 1.071 187 L CA 1.732 56.574 54.840 0.004 0.000 0.745 187 L CB -0.472 41.591 42.059 0.006 0.000 0.892 187 L HN 0.881 nan 8.230 nan 0.000 0.431 188 R N -0.210 120.293 120.500 0.005 0.000 2.096 188 R HA -0.215 4.125 4.340 0.000 0.000 0.240 188 R C 2.282 178.584 176.300 0.002 0.000 1.139 188 R CA 1.991 58.094 56.100 0.004 0.000 0.952 188 R CB -0.504 29.799 30.300 0.005 0.000 0.854 188 R HN 0.226 nan 8.270 nan 0.000 0.436 189 V N 1.646 121.561 119.914 0.002 0.000 2.720 189 V HA -0.142 3.978 4.120 0.000 0.000 0.256 189 V C 0.644 176.738 176.094 0.000 0.000 1.082 189 V CA 1.673 63.973 62.300 0.000 0.000 1.101 189 V CB -0.359 31.464 31.823 -0.001 0.000 0.693 189 V HN 0.397 nan 8.190 nan 0.000 0.479 190 N N 0.235 118.935 118.700 0.001 0.000 2.327 190 N HA 0.187 4.927 4.740 0.000 0.000 0.231 190 N C 1.320 176.830 175.510 0.001 0.000 1.130 190 N CA 0.808 53.858 53.050 0.000 0.000 0.845 190 N CB 0.570 39.057 38.487 0.000 0.000 1.073 190 N HN 0.593 nan 8.380 nan 0.000 0.496 191 G N 1.266 110.067 108.800 0.001 0.000 2.186 191 G HA2 -0.341 3.619 3.960 0.000 0.000 0.266 191 G HA3 -0.341 3.619 3.960 0.000 0.000 0.266 191 G C 0.451 175.352 174.900 0.001 0.000 0.982 191 G CA 0.608 45.709 45.100 0.001 0.000 0.670 191 G HN 0.884 nan 8.290 nan 0.000 0.533 192 A N -1.791 121.031 122.820 0.002 0.000 2.734 192 A HA -0.056 4.264 4.320 0.000 0.000 0.294 192 A C 0.879 178.464 177.584 0.003 0.000 1.455 192 A CA 2.100 54.139 52.037 0.003 0.000 0.730 192 A CB -1.748 17.254 19.000 0.004 0.000 1.077 192 A HN 1.216 nan 8.150 nan 0.000 0.448 193 K N -0.798 119.603 120.400 0.002 0.000 2.478 193 K HA 0.536 4.856 4.320 0.000 0.000 0.205 193 K C 0.555 177.156 176.600 0.002 0.000 1.033 193 K CA 0.652 56.940 56.287 0.002 0.000 1.091 193 K CB 0.984 33.485 32.500 0.001 0.000 0.844 193 K HN 1.085 nan 8.250 nan 0.000 0.507 194 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