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 1d2u_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 c N 1.184 119.764 118.600 -0.033 0.000 2.466 2 c HA 0.699 5.270 4.570 0.001 0.000 0.379 2 c C 1.813 175.925 174.090 0.037 0.000 1.251 2 c CA 0.603 56.932 56.329 -0.001 0.000 2.263 2 c CB 0.682 43.203 42.510 0.018 0.000 2.511 2 c HN 1.139 nan 8.230 nan 0.000 0.573 3 T N -2.036 112.546 114.554 0.047 0.000 3.087 3 T HA 0.190 4.540 4.350 0.001 0.000 0.283 3 T C 0.003 174.723 174.700 0.033 0.000 0.956 3 T CA -0.112 62.012 62.100 0.041 0.000 0.894 3 T CB 0.076 68.965 68.868 0.036 0.000 1.160 3 T HN 0.543 nan 8.240 nan 0.000 0.532 4 K N 2.808 123.223 120.400 0.024 0.000 2.244 4 K HA 0.462 4.783 4.320 0.001 0.000 0.260 4 K C -1.050 175.455 176.600 -0.158 0.000 0.951 4 K CA -0.620 55.634 56.287 -0.055 0.000 0.826 4 K CB 1.621 34.079 32.500 -0.070 0.000 1.108 4 K HN 0.098 nan 8.250 nan 0.000 0.433 5 N N 1.898 120.529 118.700 -0.114 0.000 2.645 5 N HA 0.160 4.901 4.740 0.001 0.000 0.233 5 N C -1.008 174.410 175.510 -0.154 0.000 1.058 5 N CA -0.285 52.696 53.050 -0.114 0.000 0.942 5 N CB 0.453 38.908 38.487 -0.053 0.000 1.210 5 N HN 0.599 nan 8.380 nan 0.000 0.512 6 A N 3.862 126.513 122.820 -0.283 0.000 2.440 6 A HA 0.339 4.659 4.320 0.001 0.000 0.251 6 A C 0.246 177.765 177.584 -0.109 0.000 1.089 6 A CA -0.297 51.615 52.037 -0.207 0.000 0.779 6 A CB 0.130 18.941 19.000 -0.316 0.000 1.022 6 A HN 0.598 nan 8.150 nan 0.000 0.492 7 I N 2.023 122.559 120.570 -0.057 0.000 2.342 7 I HA 0.347 4.518 4.170 0.001 0.000 0.291 7 I C 1.029 177.114 176.117 -0.053 0.000 1.010 7 I CA -0.181 61.091 61.300 -0.046 0.000 1.308 7 I CB 0.544 38.532 38.000 -0.021 0.000 1.400 7 I HN 0.736 nan 8.210 nan 0.000 0.488 8 A N 6.289 129.062 122.820 -0.079 0.000 2.386 8 A HA 0.127 4.447 4.320 0.001 0.000 0.248 8 A C 0.485 178.043 177.584 -0.044 0.000 1.082 8 A CA -0.300 51.667 52.037 -0.116 0.000 0.789 8 A CB 0.183 19.088 19.000 -0.159 0.000 1.025 8 A HN 0.795 nan 8.150 nan 0.000 0.490 9 Q N 0.801 120.576 119.800 -0.042 0.000 2.286 9 Q HA 0.067 4.407 4.340 0.001 0.000 0.290 9 Q C -0.379 175.681 176.000 0.099 0.000 1.049 9 Q CA 0.370 56.208 55.803 0.059 0.000 0.923 9 Q CB 0.238 29.034 28.738 0.097 0.000 1.183 9 Q HN 0.708 nan 8.270 nan 0.000 0.383 10 T N 3.369 117.977 114.554 0.090 0.000 2.888 10 T HA 0.254 4.605 4.350 0.001 0.000 0.301 10 T C 0.855 175.619 174.700 0.106 0.000 1.001 10 T CA 0.809 62.960 62.100 0.085 0.000 1.147 10 T CB 0.411 69.319 68.868 0.067 0.000 0.931 10 T HN 0.937 nan 8.240 nan 0.000 0.541 11 G N 3.120 111.985 108.800 0.108 0.000 2.153 11 G HA2 -0.262 3.698 3.960 0.001 0.000 0.252 11 G HA3 -0.262 3.698 3.960 0.001 0.000 0.252 11 G C 0.104 175.078 174.900 0.124 0.000 0.994 11 G CA -0.198 44.961 45.100 0.098 0.000 0.698 11 G HN 0.782 nan 8.290 nan 0.000 0.521 12 F N 1.479 121.446 119.950 0.028 0.000 2.623 12 F HA 0.331 4.859 4.527 0.001 0.000 0.386 12 F C 0.482 176.328 175.800 0.077 0.000 1.068 12 F CA -0.537 57.483 58.000 0.034 0.000 1.265 12 F CB 0.549 39.573 39.000 0.040 0.000 1.026 12 F HN 0.126 nan 8.300 nan 0.000 0.568 13 N N 6.223 124.540 118.700 -0.639 0.000 2.589 13 N HA 0.071 4.812 4.740 0.001 0.000 0.232 13 N C 0.735 175.786 175.510 -0.765 0.000 1.015 13 N CA -0.276 52.484 53.050 -0.483 0.000 0.931 13 N CB 0.692 39.057 38.487 -0.204 0.000 1.150 13 N HN 0.823 nan 8.380 nan 0.000 0.512 14 K N 2.012 122.056 120.400 -0.593 0.000 2.057 14 K HA -0.089 4.231 4.320 0.001 0.000 0.207 14 K C 0.300 177.004 176.600 0.172 0.000 1.049 14 K CA 1.138 57.347 56.287 -0.131 0.000 0.931 14 K CB 0.117 32.765 32.500 0.246 0.000 0.714 14 K HN 0.156 nan 8.250 nan 0.000 0.440 15 D N 1.251 121.694 120.400 0.071 0.000 2.178 15 D HA -0.089 4.551 4.640 0.001 0.000 0.201 15 D C 1.738 178.097 176.300 0.098 0.000 0.980 15 D CA 1.097 55.160 54.000 0.105 0.000 0.842 15 D CB 0.016 40.845 40.800 0.047 0.000 0.948 15 D HN 0.312 nan 8.370 nan 0.000 0.472 16 K N -0.525 119.903 120.400 0.047 0.000 2.103 16 K HA -0.123 4.197 4.320 0.001 0.000 0.204 16 K C 2.121 178.791 176.600 0.118 0.000 1.052 16 K CA 0.514 56.831 56.287 0.051 0.000 0.945 16 K CB -0.137 32.377 32.500 0.024 0.000 0.722 16 K HN 0.192 nan 8.250 nan 0.000 0.443 17 Y N 0.272 120.605 120.300 0.056 0.000 2.153 17 Y HA -0.119 4.432 4.550 0.002 0.000 0.289 17 Y C 0.703 176.638 175.900 0.059 0.000 1.127 17 Y CA 1.310 59.501 58.100 0.153 0.000 1.131 17 Y CB 0.106 38.639 38.460 0.121 0.000 0.995 17 Y HN -0.145 nan 8.280 nan 0.000 0.505 18 F N 2.150 122.295 119.950 0.325 0.000 2.752 18 F HA 0.149 4.676 4.527 0.001 0.000 0.332 18 F C 0.808 176.644 175.800 0.061 0.000 1.188 18 F CA -0.418 57.692 58.000 0.183 0.000 1.296 18 F CB -0.588 38.520 39.000 0.180 0.000 1.526 18 F HN 0.245 nan 8.300 nan 0.000 0.576 19 N N -0.140 118.617 118.700 0.095 0.000 2.230 19 N HA 0.156 4.897 4.740 0.001 0.000 0.202 19 N C 1.479 176.981 175.510 -0.014 0.000 1.119 19 N CA 0.616 53.682 53.050 0.026 0.000 0.851 19 N CB 0.415 38.883 38.487 -0.033 0.000 0.990 19 N HN 0.443 nan 8.380 nan 0.000 0.497 20 G N -0.303 108.492 108.800 -0.007 0.000 2.175 20 G HA2 -0.283 3.678 3.960 0.001 0.000 0.244 20 G HA3 -0.283 3.678 3.960 0.001 0.000 0.244 20 G C -0.301 174.541 174.900 -0.097 0.000 0.982 20 G CA 0.307 45.391 45.100 -0.027 0.000 0.641 20 G HN 0.611 nan 8.290 nan 0.000 0.527 21 D N -0.338 119.950 120.400 -0.186 0.000 2.423 21 D HA 0.576 5.217 4.640 0.001 0.000 0.255 21 D C 0.730 176.815 176.300 -0.358 0.000 1.174 21 D CA -0.279 53.556 54.000 -0.276 0.000 1.008 21 D CB 1.412 42.004 40.800 -0.348 0.000 1.101 21 D HN 0.199 nan 8.370 nan 0.000 0.516 22 V N 1.243 120.909 119.914 -0.412 0.000 2.539 22 V HA 0.352 4.473 4.120 0.001 0.000 0.292 22 V C -0.567 175.125 176.094 -0.671 0.000 1.045 22 V CA -0.457 61.554 62.300 -0.481 0.000 0.945 22 V CB 1.178 32.693 31.823 -0.514 0.000 0.993 22 V HN 0.473 nan 8.190 nan 0.000 0.464 23 W N 2.902 123.905 121.300 -0.495 0.000 2.587 23 W HA 0.633 5.295 4.660 0.002 0.000 0.324 23 W C -0.962 175.251 176.519 -0.510 0.000 1.040 23 W CA -0.490 56.624 57.345 -0.385 0.000 1.222 23 W CB 1.392 30.726 29.460 -0.210 0.000 1.381 23 W HN 0.443 nan 8.180 nan 0.000 0.483 24 Y N 1.860 122.239 120.300 0.132 0.000 2.360 24 Y HA 0.462 5.012 4.550 0.001 0.000 0.337 24 Y C 0.311 176.275 175.900 0.106 0.000 1.039 24 Y CA -1.250 56.832 58.100 -0.029 0.000 1.109 24 Y CB 0.904 39.262 38.460 -0.171 0.000 1.201 24 Y HN -0.032 nan 8.280 nan 0.000 0.458 25 V N 3.143 123.202 119.914 0.241 0.000 2.439 25 V HA 0.040 4.161 4.120 0.001 0.000 0.271 25 V C 0.855 177.121 176.094 0.288 0.000 1.040 25 V CA 0.561 63.008 62.300 0.245 0.000 1.002 25 V CB 0.630 32.571 31.823 0.197 0.000 1.000 25 V HN 1.085 nan 8.190 nan 0.000 0.477 26 T N 0.366 115.091 114.554 0.283 0.000 3.023 26 T HA 0.216 4.566 4.350 0.001 0.000 0.249 26 T C 0.165 175.033 174.700 0.280 0.000 1.050 26 T CA 0.107 62.365 62.100 0.262 0.000 1.088 26 T CB 0.196 69.198 68.868 0.223 0.000 0.946 26 T HN 0.634 nan 8.240 nan 0.000 0.480 27 D N -0.040 120.561 120.400 0.335 0.000 2.736 27 D HA 0.563 5.204 4.640 0.001 0.000 0.223 27 D C -1.595 175.002 176.300 0.496 0.000 1.231 27 D CA -0.833 53.363 54.000 0.327 0.000 0.818 27 D CB 1.627 42.605 40.800 0.297 0.000 1.587 27 D HN 0.482 nan 8.370 nan 0.000 0.463 28 Y N -0.337 120.140 120.300 0.294 0.000 2.597 28 Y HA 0.795 5.346 4.550 0.001 0.000 0.340 28 Y C -2.117 173.642 175.900 -0.234 0.000 1.097 28 Y CA -1.501 56.675 58.100 0.128 0.000 1.037 28 Y CB 1.199 39.685 38.460 0.043 0.000 1.305 28 Y HN 0.374 nan 8.280 nan 0.000 0.463 29 L N 3.211 124.237 121.223 -0.329 0.000 2.446 29 L HA 0.495 4.836 4.340 0.001 0.000 0.268 29 L C -1.651 175.138 176.870 -0.134 0.000 0.975 29 L CA -0.292 54.222 54.840 -0.543 0.000 0.848 29 L CB 1.391 42.702 42.059 -1.247 0.000 1.225 29 L HN 0.831 nan 8.230 nan 0.000 0.410 30 D N 4.226 124.595 120.400 -0.052 0.000 2.280 30 D HA 0.261 4.901 4.640 0.001 0.000 0.236 30 D C 0.852 177.127 176.300 -0.042 0.000 1.082 30 D CA -0.195 53.784 54.000 -0.035 0.000 0.834 30 D CB 1.444 42.237 40.800 -0.012 0.000 1.100 30 D HN 0.640 nan 8.370 nan 0.000 0.486 31 L N 2.091 123.298 121.223 -0.026 0.000 2.478 31 L HA 0.070 4.410 4.340 0.001 0.000 0.223 31 L C 0.683 177.540 176.870 -0.021 0.000 1.140 31 L CA 0.715 55.553 54.840 -0.003 0.000 0.842 31 L CB 0.117 42.202 42.059 0.042 0.000 0.953 31 L HN 0.269 nan 8.230 nan 0.000 0.452 32 E N 0.285 120.462 120.200 -0.039 0.000 2.593 32 E HA 0.322 4.673 4.350 0.001 0.000 0.232 32 E C -2.265 174.309 176.600 -0.042 0.000 1.026 32 E CA -1.943 54.433 56.400 -0.039 0.000 0.772 32 E CB 1.273 30.947 29.700 -0.044 0.000 1.310 32 E HN -0.067 nan 8.360 nan 0.000 0.413 33 P HA 0.087 nan 4.420 nan 0.000 0.270 33 P C 0.155 177.438 177.300 -0.029 0.000 1.223 33 P CA 0.052 63.134 63.100 -0.029 0.000 0.785 33 P CB 1.264 32.948 31.700 -0.025 0.000 0.923 34 D N -0.210 120.174 120.400 -0.026 0.000 3.066 34 D HA 0.100 4.740 4.640 0.001 0.000 0.225 34 D C -0.500 175.790 176.300 -0.017 0.000 1.397 34 D CA 0.545 54.530 54.000 -0.025 0.000 1.344 34 D CB 0.009 40.792 40.800 -0.029 0.000 0.934 34 D HN 0.234 nan 8.370 nan 0.000 0.202 35 D N 0.466 120.858 120.400 -0.014 0.000 2.861 35 D HA 0.228 4.868 4.640 0.001 0.000 0.357 35 D C -0.076 176.224 176.300 -0.000 0.000 1.250 35 D CA -0.271 53.725 54.000 -0.008 0.000 0.802 35 D CB 1.402 42.197 40.800 -0.009 0.000 1.141 35 D HN -0.067 nan 8.370 nan 0.000 0.489 36 V N 0.710 120.628 119.914 0.007 0.000 3.697 36 V HA 0.232 4.353 4.120 0.001 0.000 0.285 36 V C -1.716 174.404 176.094 0.042 0.000 1.041 36 V CA -1.481 60.829 62.300 0.017 0.000 1.045 36 V CB 0.758 32.577 31.823 -0.006 0.000 1.227 36 V HN 0.124 nan 8.190 nan 0.000 0.448 37 P HA 0.222 nan 4.420 nan 0.000 0.263 37 P C -0.319 177.082 177.300 0.168 0.000 1.601 37 P CA 0.285 63.458 63.100 0.122 0.000 1.161 37 P CB -0.034 31.768 31.700 0.171 0.000 1.730 38 K N 1.101 121.592 120.400 0.153 0.000 2.365 38 K HA 0.039 4.359 4.320 0.001 0.000 0.197 38 K C 0.567 177.281 176.600 0.190 0.000 1.042 38 K CA 0.698 57.070 56.287 0.142 0.000 0.987 38 K CB 0.220 32.756 32.500 0.061 0.000 0.779 38 K HN 0.240 nan 8.250 nan 0.000 0.484 39 R N 0.381 120.999 120.500 0.196 0.000 2.388 39 R HA 0.382 4.722 4.340 0.001 0.000 0.314 39 R C -1.587 174.844 176.300 0.217 0.000 0.959 39 R CA -0.532 55.666 56.100 0.164 0.000 0.851 39 R CB 0.898 31.235 30.300 0.063 0.000 1.168 39 R HN -0.024 nan 8.270 nan 0.000 0.472 40 Y N 0.497 120.837 120.300 0.067 0.000 2.656 40 Y HA 0.453 5.004 4.550 0.002 0.000 0.334 40 Y C -1.287 174.615 175.900 0.002 0.000 1.179 40 Y CA -0.714 57.359 58.100 -0.045 0.000 1.050 40 Y CB 1.779 40.138 38.460 -0.168 0.000 1.308 40 Y HN 0.555 nan 8.280 nan 0.000 0.456 41 c N 2.903 121.366 118.600 -0.228 0.000 2.609 41 c HA 0.994 5.564 4.570 0.001 0.000 0.313 41 c C -0.767 173.329 174.090 0.011 0.000 1.175 41 c CA -0.427 55.915 56.329 0.023 0.000 1.434 41 c CB 0.624 43.154 42.510 0.033 0.000 2.005 41 c HN 0.840 nan 8.230 nan 0.000 0.471 42 A N 1.977 124.909 122.820 0.187 0.000 2.574 42 A HA 1.021 5.341 4.320 0.001 0.000 0.297 42 A C -1.116 176.581 177.584 0.188 0.000 1.062 42 A CA 0.060 52.104 52.037 0.012 0.000 0.686 42 A CB 1.372 20.213 19.000 -0.266 0.000 1.285 42 A HN 1.883 nan 8.150 nan 0.000 0.403 43 A N 0.207 123.114 122.820 0.146 0.000 2.609 43 A HA 0.920 5.240 4.320 0.001 0.000 0.291 43 A C -1.413 176.195 177.584 0.039 0.000 1.096 43 A CA -0.120 51.944 52.037 0.045 0.000 0.684 43 A CB 1.163 20.102 19.000 -0.100 0.000 1.282 43 A HN 2.384 nan 8.150 nan 0.000 0.412 44 L N -2.465 118.753 121.223 -0.009 0.000 2.469 44 L HA 1.040 5.381 4.340 0.001 0.000 0.256 44 L C -0.401 176.474 176.870 0.008 0.000 1.006 44 L CA -0.611 54.258 54.840 0.048 0.000 0.832 44 L CB 1.610 43.721 42.059 0.086 0.000 1.421 44 L HN 1.526 nan 8.230 nan 0.000 0.410 45 A N 0.860 123.701 122.820 0.035 0.000 2.350 45 A HA 1.024 5.345 4.320 0.001 0.000 0.324 45 A C -0.599 177.022 177.584 0.062 0.000 1.118 45 A CA -0.072 51.964 52.037 -0.002 0.000 0.783 45 A CB 1.518 20.509 19.000 -0.015 0.000 1.236 45 A HN 1.649 nan 8.150 nan 0.000 0.457 46 A N 0.978 123.832 122.820 0.057 0.000 2.398 46 A HA 0.927 5.248 4.320 0.001 0.000 0.301 46 A C -0.035 177.680 177.584 0.217 0.000 1.041 46 A CA 0.098 52.233 52.037 0.163 0.000 0.711 46 A CB 1.356 20.364 19.000 0.014 0.000 1.240 46 A HN 2.394 nan 8.150 nan 0.000 0.420 47 G N -0.208 108.785 108.800 0.321 0.000 2.495 47 G HA2 0.566 4.527 3.960 0.001 0.000 0.294 47 G HA3 0.566 4.527 3.960 0.001 0.000 0.294 47 G C -1.102 173.883 174.900 0.141 0.000 1.397 47 G CA -0.330 44.907 45.100 0.229 0.000 0.790 47 G HN 0.733 nan 8.290 nan 0.000 0.486 48 T N 0.520 115.121 114.554 0.078 0.000 2.794 48 T HA 0.692 5.043 4.350 0.001 0.000 0.280 48 T C -0.048 174.662 174.700 0.017 0.000 0.987 48 T CA 0.275 62.384 62.100 0.015 0.000 0.993 48 T CB 1.367 70.235 68.868 0.001 0.000 0.939 48 T HN 1.293 nan 8.240 nan 0.000 0.449 49 A N 2.403 125.227 122.820 0.007 0.000 2.332 49 A HA 0.681 5.002 4.320 0.001 0.000 0.300 49 A C 0.614 178.199 177.584 0.002 0.000 1.153 49 A CA -0.678 51.364 52.037 0.008 0.000 0.764 49 A CB 0.848 19.856 19.000 0.014 0.000 1.174 49 A HN 0.999 nan 8.150 nan 0.000 0.467 50 S N 1.789 117.489 115.700 0.001 0.000 3.559 50 S HA -0.096 4.375 4.470 0.001 0.000 0.369 50 S C 1.519 176.116 174.600 -0.004 0.000 0.987 50 S CA 1.797 59.997 58.200 -0.001 0.000 1.187 50 S CB -1.336 61.864 63.200 0.000 0.000 0.914 50 S HN 2.961 nan 8.310 nan 0.000 0.480 51 G N -0.177 108.619 108.800 -0.006 0.000 2.184 51 G HA2 -0.286 3.674 3.960 0.001 0.000 0.264 51 G HA3 -0.286 3.674 3.960 0.001 0.000 0.264 51 G C -0.172 174.715 174.900 -0.021 0.000 0.975 51 G CA 0.735 45.828 45.100 -0.011 0.000 0.642 51 G HN 0.712 nan 8.290 nan 0.000 0.536 52 K N -0.053 120.334 120.400 -0.022 0.000 2.159 52 K HA 0.593 4.913 4.320 0.001 0.000 0.266 52 K C -0.165 176.400 176.600 -0.058 0.000 0.975 52 K CA -1.176 55.090 56.287 -0.034 0.000 0.865 52 K CB 2.296 34.785 32.500 -0.019 0.000 1.087 52 K HN 0.163 nan 8.250 nan 0.000 0.446 53 L N 3.587 124.746 121.223 -0.107 0.000 2.361 53 L HA 0.155 4.496 4.340 0.001 0.000 0.278 53 L C -0.382 176.411 176.870 -0.129 0.000 1.113 53 L CA 0.778 55.495 54.840 -0.205 0.000 0.849 53 L CB 0.101 41.944 42.059 -0.361 0.000 1.155 53 L HN 0.352 nan 8.230 nan 0.000 0.452 54 K N 4.547 124.918 120.400 -0.049 0.000 2.443 54 K HA 0.593 4.913 4.320 0.001 0.000 0.251 54 K C -1.158 175.511 176.600 0.115 0.000 0.972 54 K CA -0.729 55.577 56.287 0.031 0.000 0.833 54 K CB 2.218 34.746 32.500 0.047 0.000 1.317 54 K HN 0.534 nan 8.250 nan 0.000 0.441 55 E N 0.250 120.521 120.200 0.119 0.000 2.314 55 E HA 0.593 4.943 4.350 0.001 0.000 0.272 55 E C -1.440 175.256 176.600 0.159 0.000 0.884 55 E CA -0.925 55.560 56.400 0.143 0.000 0.753 55 E CB 2.514 32.286 29.700 0.119 0.000 1.213 55 E HN 0.621 nan 8.360 nan 0.000 0.432 56 A N 3.614 126.523 122.820 0.149 0.000 2.331 56 A HA 0.711 5.031 4.320 0.001 0.000 0.320 56 A C -0.983 176.717 177.584 0.192 0.000 1.138 56 A CA -0.537 51.607 52.037 0.179 0.000 0.790 56 A CB 0.524 19.616 19.000 0.153 0.000 1.206 56 A HN 0.499 nan 8.150 nan 0.000 0.470 57 L N 1.507 122.876 121.223 0.242 0.000 2.333 57 L HA 0.620 4.961 4.340 0.001 0.000 0.269 57 L C -0.975 176.058 176.870 0.270 0.000 1.010 57 L CA -0.896 54.069 54.840 0.209 0.000 0.818 57 L CB 1.969 44.136 42.059 0.179 0.000 1.306 57 L HN 0.783 nan 8.230 nan 0.000 0.430 58 Y N 0.784 121.067 120.300 -0.029 0.000 2.386 58 Y HA 0.536 5.087 4.550 0.001 0.000 0.334 58 Y C -1.215 174.514 175.900 -0.286 0.000 1.002 58 Y CA -0.660 57.279 58.100 -0.268 0.000 1.068 58 Y CB 1.283 39.599 38.460 -0.240 0.000 1.203 58 Y HN 0.515 nan 8.280 nan 0.000 0.443 59 H N 5.036 123.412 119.070 -1.157 0.000 2.538 59 H HA 0.501 5.058 4.556 0.001 0.000 0.353 59 H C -1.929 172.615 175.328 -1.306 0.000 1.109 59 H CA -0.767 54.618 56.048 -1.105 0.000 1.192 59 H CB 1.784 30.743 29.762 -1.340 0.000 1.555 59 H HN 0.620 nan 8.280 nan 0.000 0.518 60 Y N 1.798 121.432 120.300 -1.111 0.000 2.401 60 Y HA 0.209 4.760 4.550 0.001 0.000 0.330 60 Y C -1.543 173.758 175.900 -0.998 0.000 1.071 60 Y CA -1.019 56.539 58.100 -0.903 0.000 1.049 60 Y CB 1.565 39.592 38.460 -0.722 0.000 1.239 60 Y HN 0.642 nan 8.280 nan 0.000 0.437 61 D N 8.581 128.272 120.400 -1.182 0.000 2.347 61 D HA 0.257 4.898 4.640 0.001 0.000 0.235 61 D C -1.950 173.695 176.300 -1.091 0.000 1.149 61 D CA -2.205 51.211 54.000 -0.974 0.000 0.850 61 D CB 2.040 42.583 40.800 -0.429 0.000 1.061 61 D HN 0.393 nan 8.370 nan 0.000 0.487 62 P HA -0.079 nan 4.420 nan 0.000 0.230 62 P C 0.820 177.925 177.300 -0.324 0.000 1.158 62 P CA 0.560 63.296 63.100 -0.606 0.000 0.769 62 P CB 0.725 32.299 31.700 -0.210 0.000 0.807 63 K N -0.429 119.808 120.400 -0.272 0.000 2.225 63 K HA 0.053 4.373 4.320 0.001 0.000 0.204 63 K C 2.121 178.639 176.600 -0.136 0.000 1.047 63 K CA 1.796 57.998 56.287 -0.142 0.000 0.970 63 K CB -0.957 31.493 32.500 -0.083 0.000 0.939 63 K HN 0.204 nan 8.250 nan 0.000 0.472 64 T N -0.598 113.860 114.554 -0.160 0.000 3.043 64 T HA -0.033 4.317 4.350 0.001 0.000 0.263 64 T C 0.558 175.189 174.700 -0.114 0.000 1.094 64 T CA 0.410 62.446 62.100 -0.106 0.000 1.127 64 T CB 0.138 68.964 68.868 -0.070 0.000 0.905 64 T HN 0.090 nan 8.240 nan 0.000 0.490 65 Q N -0.050 119.610 119.800 -0.234 0.000 2.385 65 Q HA -0.153 4.187 4.340 0.001 0.000 0.215 65 Q C -0.381 175.587 176.000 -0.053 0.000 0.671 65 Q CA 1.145 56.860 55.803 -0.147 0.000 1.335 65 Q CB -2.545 26.225 28.738 0.053 0.000 1.425 65 Q HN 0.761 nan 8.270 nan 0.000 0.781 66 D N 1.051 121.393 120.400 -0.096 0.000 2.450 66 D HA 0.244 4.885 4.640 0.001 0.000 0.247 66 D C -0.536 175.782 176.300 0.029 0.000 1.162 66 D CA 0.984 54.999 54.000 0.024 0.000 0.879 66 D CB 0.600 41.438 40.800 0.064 0.000 1.163 66 D HN 0.069 nan 8.370 nan 0.000 0.472 67 T N 3.898 118.537 114.554 0.142 0.000 2.912 67 T HA 0.640 4.991 4.350 0.001 0.000 0.299 67 T C -0.906 173.899 174.700 0.175 0.000 1.052 67 T CA -0.706 61.422 62.100 0.047 0.000 0.996 67 T CB 0.712 69.677 68.868 0.162 0.000 1.070 67 T HN 0.339 nan 8.240 nan 0.000 0.465 68 F N -0.154 119.739 119.950 -0.095 0.000 2.665 68 F HA 0.771 5.299 4.527 0.001 0.000 0.308 68 F C -2.134 173.631 175.800 -0.059 0.000 1.112 68 F CA -1.625 56.373 58.000 -0.003 0.000 0.972 68 F CB 0.872 39.863 39.000 -0.015 0.000 1.295 68 F HN 0.466 nan 8.300 nan 0.000 0.440 69 Y N 0.365 120.853 120.300 0.314 0.000 2.509 69 Y HA 0.664 5.214 4.550 0.001 0.000 0.341 69 Y C -0.853 175.217 175.900 0.283 0.000 1.038 69 Y CA -0.565 57.701 58.100 0.276 0.000 1.089 69 Y CB 2.226 40.827 38.460 0.234 0.000 1.241 69 Y HN 0.667 nan 8.280 nan 0.000 0.468 70 D N 0.325 120.980 120.400 0.424 0.000 2.581 70 D HA 0.662 5.303 4.640 0.001 0.000 0.232 70 D C -1.533 174.953 176.300 0.310 0.000 1.143 70 D CA -0.620 53.591 54.000 0.351 0.000 0.881 70 D CB 2.485 43.474 40.800 0.316 0.000 1.500 70 D HN 0.315 nan 8.370 nan 0.000 0.458 71 V N -1.522 118.562 119.914 0.283 0.000 2.709 71 V HA 0.923 5.043 4.120 0.001 0.000 0.308 71 V C -0.651 175.589 176.094 0.242 0.000 1.062 71 V CA -0.511 61.925 62.300 0.226 0.000 0.901 71 V CB 1.840 33.759 31.823 0.160 0.000 1.003 71 V HN 0.504 nan 8.190 nan 0.000 0.425 72 S N 1.828 117.656 115.700 0.214 0.000 2.549 72 S HA 0.672 5.142 4.470 0.001 0.000 0.280 72 S C -1.052 173.602 174.600 0.090 0.000 1.109 72 S CA -0.498 57.810 58.200 0.180 0.000 0.905 72 S CB 1.982 65.317 63.200 0.224 0.000 1.081 72 S HN 1.072 nan 8.310 nan 0.000 0.477 73 E N 1.888 122.116 120.200 0.047 0.000 2.156 73 E HA 0.556 4.907 4.350 0.001 0.000 0.279 73 E C -1.587 174.999 176.600 -0.023 0.000 0.965 73 E CA -0.509 55.895 56.400 0.006 0.000 0.789 73 E CB 0.501 30.201 29.700 0.000 0.000 1.098 73 E HN 0.302 nan 8.360 nan 0.000 0.397 74 L N 3.929 125.119 121.223 -0.055 0.000 2.307 74 L HA 0.410 4.751 4.340 0.001 0.000 0.282 74 L C 0.080 176.948 176.870 -0.003 0.000 1.051 74 L CA -0.132 54.677 54.840 -0.051 0.000 0.804 74 L CB 1.535 43.503 42.059 -0.152 0.000 1.197 74 L HN 0.606 nan 8.230 nan 0.000 0.431 75 Q N 1.368 121.201 119.800 0.056 0.000 2.274 75 Q HA 0.599 4.940 4.340 0.001 0.000 0.260 75 Q C -1.094 175.004 176.000 0.163 0.000 0.974 75 Q CA -0.882 54.961 55.803 0.065 0.000 0.876 75 Q CB 2.583 31.326 28.738 0.008 0.000 1.297 75 Q HN 0.337 nan 8.270 nan 0.000 0.446 76 V N 2.886 122.882 119.914 0.136 0.000 2.498 76 V HA 0.050 4.171 4.120 0.001 0.000 0.279 76 V C 0.542 176.625 176.094 -0.018 0.000 1.048 76 V CA -0.113 62.248 62.300 0.102 0.000 0.967 76 V CB 1.198 33.086 31.823 0.109 0.000 0.988 76 V HN 0.820 nan 8.190 nan 0.000 0.473 77 E N 2.392 122.529 120.200 -0.104 0.000 2.162 77 E HA 0.153 4.504 4.350 0.001 0.000 0.193 77 E C 0.672 177.214 176.600 -0.097 0.000 0.953 77 E CA 0.828 57.175 56.400 -0.089 0.000 0.849 77 E CB 0.658 30.308 29.700 -0.083 0.000 0.810 77 E HN 0.840 nan 8.360 nan 0.000 0.470 78 S N -0.634 114.970 115.700 -0.160 0.000 2.643 78 S HA 0.289 4.759 4.470 0.001 0.000 0.266 78 S C -0.972 173.534 174.600 -0.157 0.000 1.130 78 S CA -1.015 57.116 58.200 -0.113 0.000 0.817 78 S CB 0.912 64.061 63.200 -0.084 0.000 1.107 78 S HN 0.027 nan 8.310 nan 0.000 0.471 79 L N 2.355 123.549 121.223 -0.048 0.000 2.584 79 L HA 0.487 4.828 4.340 0.001 0.000 0.272 79 L C 1.450 178.286 176.870 -0.056 0.000 1.195 79 L CA 2.397 57.264 54.840 0.046 0.000 0.920 79 L CB -0.633 41.502 42.059 0.126 0.000 1.173 79 L HN 1.773 nan 8.230 nan 0.000 0.489 80 G N 3.182 111.934 108.800 -0.079 0.000 2.162 80 G HA2 -0.336 3.625 3.960 0.001 0.000 0.260 80 G HA3 -0.336 3.625 3.960 0.001 0.000 0.260 80 G C 0.369 174.953 174.900 -0.526 0.000 0.976 80 G CA 0.521 45.350 45.100 -0.452 0.000 0.655 80 G HN 0.774 nan 8.290 nan 0.000 0.533 81 K N -0.114 119.807 120.400 -0.799 0.000 2.545 81 K HA 0.671 4.992 4.320 0.001 0.000 0.252 81 K C -0.973 175.157 176.600 -0.783 0.000 0.948 81 K CA -0.910 55.055 56.287 -0.536 0.000 0.827 81 K CB 1.006 33.352 32.500 -0.258 0.000 1.128 81 K HN 0.140 nan 8.250 nan 0.000 0.429 82 Y N 0.230 120.622 120.300 0.153 0.000 2.605 82 Y HA 0.435 4.986 4.550 0.002 0.000 0.343 82 Y C -0.123 175.847 175.900 0.117 0.000 1.036 82 Y CA -0.962 57.215 58.100 0.128 0.000 1.065 82 Y CB 2.576 41.136 38.460 0.167 0.000 1.288 82 Y HN 0.322 nan 8.280 nan 0.000 0.481 83 T N 1.708 116.378 114.554 0.193 0.000 2.812 83 T HA 0.770 5.120 4.350 0.001 0.000 0.282 83 T C -0.972 173.728 174.700 -0.000 0.000 0.990 83 T CA -0.719 61.440 62.100 0.099 0.000 0.960 83 T CB 1.024 69.899 68.868 0.012 0.000 0.948 83 T HN 0.742 nan 8.240 nan 0.000 0.438 84 A N 3.776 126.515 122.820 -0.136 0.000 2.335 84 A HA 0.681 5.001 4.320 0.001 0.000 0.304 84 A C -0.362 177.187 177.584 -0.058 0.000 1.118 84 A CA -0.899 50.981 52.037 -0.260 0.000 0.757 84 A CB 0.667 19.143 19.000 -0.873 0.000 1.188 84 A HN 0.692 nan 8.150 nan 0.000 0.460 85 N N 2.460 121.168 118.700 0.013 0.000 2.426 85 N HA 0.482 5.222 4.740 0.001 0.000 0.257 85 N C -0.822 174.737 175.510 0.083 0.000 1.002 85 N CA 0.138 53.200 53.050 0.020 0.000 0.942 85 N CB 0.863 39.324 38.487 -0.044 0.000 1.112 85 N HN 0.605 nan 8.380 nan 0.000 0.499 86 F N 0.473 120.521 119.950 0.164 0.000 2.399 86 F HA 0.604 5.131 4.527 0.000 0.000 0.328 86 F C 0.278 176.162 175.800 0.140 0.000 1.084 86 F CA -1.137 56.978 58.000 0.192 0.000 1.053 86 F CB 0.913 40.092 39.000 0.299 0.000 1.209 86 F HN 0.151 nan 8.300 nan 0.000 0.502 87 K N 1.862 122.462 120.400 0.332 0.000 2.397 87 K HA 0.405 4.725 4.320 0.001 0.000 0.253 87 K C -1.349 175.430 176.600 0.298 0.000 0.932 87 K CA -1.039 55.383 56.287 0.226 0.000 0.795 87 K CB 2.425 35.006 32.500 0.135 0.000 1.159 87 K HN 0.764 nan 8.250 nan 0.000 0.424 88 K N 2.805 123.369 120.400 0.273 0.000 2.276 88 K HA 0.199 4.520 4.320 0.001 0.000 0.283 88 K C -0.343 176.380 176.600 0.204 0.000 1.044 88 K CA -0.567 55.873 56.287 0.254 0.000 0.944 88 K CB 0.817 33.432 32.500 0.192 0.000 1.012 88 K HN 0.633 nan 8.250 nan 0.000 0.472 89 V N 0.285 120.340 119.914 0.234 0.000 3.102 89 V HA 0.460 4.581 4.120 0.001 0.000 0.312 89 V C -0.724 175.491 176.094 0.201 0.000 1.135 89 V CA -1.119 61.289 62.300 0.180 0.000 1.022 89 V CB 1.631 33.542 31.823 0.146 0.000 1.056 89 V HN 0.925 nan 8.190 nan 0.000 0.436 90 D N 0.912 121.384 120.400 0.121 0.000 2.447 90 D HA 0.185 4.825 4.640 0.001 0.000 0.265 90 D C 1.044 177.315 176.300 -0.048 0.000 1.250 90 D CA -0.081 53.982 54.000 0.106 0.000 1.046 90 D CB 0.599 41.441 40.800 0.069 0.000 1.095 90 D HN 0.853 nan 8.370 nan 0.000 0.555 91 K N -0.611 119.671 120.400 -0.195 0.000 2.360 91 K HA -0.118 4.203 4.320 0.001 0.000 0.201 91 K C 0.413 176.819 176.600 -0.324 0.000 1.046 91 K CA 1.132 57.068 56.287 -0.586 0.000 0.945 91 K CB -0.520 31.678 32.500 -0.503 0.000 0.750 91 K HN 0.378 nan 8.250 nan 0.000 0.464 92 N N -0.015 118.594 118.700 -0.152 0.000 2.270 92 N HA 0.112 4.853 4.740 0.001 0.000 0.198 92 N C 0.296 175.774 175.510 -0.054 0.000 1.117 92 N CA 0.190 53.185 53.050 -0.091 0.000 0.845 92 N CB 1.063 39.519 38.487 -0.053 0.000 0.980 92 N HN 0.459 nan 8.380 nan 0.000 0.486 93 G N 0.677 109.449 108.800 -0.046 0.000 2.175 93 G HA2 -0.252 3.709 3.960 0.001 0.000 0.244 93 G HA3 -0.252 3.709 3.960 0.001 0.000 0.244 93 G C -0.398 174.517 174.900 0.024 0.000 0.982 93 G CA -0.534 44.567 45.100 0.001 0.000 0.641 93 G HN 0.284 nan 8.290 nan 0.000 0.527 94 N N 0.710 119.423 118.700 0.022 0.000 2.497 94 N HA 0.332 5.072 4.740 0.001 0.000 0.268 94 N C 0.599 176.141 175.510 0.053 0.000 1.171 94 N CA 0.044 53.114 53.050 0.033 0.000 0.948 94 N CB 1.797 40.300 38.487 0.027 0.000 1.069 94 N HN 0.126 nan 8.380 nan 0.000 0.460 95 V N 3.233 123.178 119.914 0.052 0.000 2.572 95 V HA 0.000 4.121 4.120 0.001 0.000 0.291 95 V C 1.450 177.583 176.094 0.064 0.000 1.039 95 V CA 0.413 62.752 62.300 0.065 0.000 1.055 95 V CB 0.713 32.568 31.823 0.053 0.000 0.969 95 V HN 0.659 nan 8.190 nan 0.000 0.482 96 K N 3.061 123.510 120.400 0.081 0.000 2.329 96 K HA 0.318 4.638 4.320 0.001 0.000 0.198 96 K C -0.424 176.214 176.600 0.065 0.000 1.085 96 K CA 0.398 56.730 56.287 0.075 0.000 0.961 96 K CB 0.983 33.540 32.500 0.095 0.000 0.971 96 K HN 0.482 nan 8.250 nan 0.000 0.502 97 V N 1.707 121.667 119.914 0.077 0.000 2.532 97 V HA 0.379 4.500 4.120 0.001 0.000 0.294 97 V C -0.622 175.508 176.094 0.060 0.000 1.036 97 V CA -1.205 61.133 62.300 0.062 0.000 0.876 97 V CB 1.306 33.171 31.823 0.070 0.000 1.012 97 V HN 0.235 nan 8.190 nan 0.000 0.432 98 A N 4.237 127.076 122.820 0.032 0.000 2.386 98 A HA 0.622 4.942 4.320 0.001 0.000 0.246 98 A C 0.332 177.906 177.584 -0.016 0.000 1.089 98 A CA -0.194 51.853 52.037 0.017 0.000 0.790 98 A CB 0.446 19.451 19.000 0.008 0.000 1.042 98 A HN 0.788 nan 8.150 nan 0.000 0.497 99 V N 1.249 121.148 119.914 -0.025 0.000 2.694 99 V HA 0.264 4.385 4.120 0.001 0.000 0.306 99 V C 0.568 176.610 176.094 -0.086 0.000 1.054 99 V CA 0.909 63.162 62.300 -0.078 0.000 1.161 99 V CB 0.495 32.289 31.823 -0.049 0.000 0.916 99 V HN 0.946 nan 8.190 nan 0.000 0.490 100 T N 3.645 118.119 114.554 -0.133 0.000 2.952 100 T HA 0.634 4.984 4.350 0.001 0.000 0.305 100 T C -0.120 174.527 174.700 -0.087 0.000 1.064 100 T CA -0.183 61.861 62.100 -0.094 0.000 1.008 100 T CB 1.679 70.495 68.868 -0.087 0.000 1.078 100 T HN 0.980 nan 8.240 nan 0.000 0.459 101 A N 1.212 124.001 122.820 -0.052 0.000 2.498 101 A HA 0.592 4.913 4.320 0.001 0.000 0.239 101 A C 1.551 179.140 177.584 0.009 0.000 1.068 101 A CA 0.699 52.715 52.037 -0.035 0.000 0.766 101 A CB -0.775 18.202 19.000 -0.038 0.000 1.003 101 A HN 1.940 nan 8.150 nan 0.000 0.497 102 G N 1.397 110.253 108.800 0.093 0.000 2.254 102 G HA2 -0.204 3.756 3.960 0.001 0.000 0.225 102 G HA3 -0.204 3.756 3.960 0.001 0.000 0.225 102 G C 0.020 175.015 174.900 0.158 0.000 1.003 102 G CA 0.249 45.440 45.100 0.151 0.000 0.622 102 G HN 0.833 nan 8.290 nan 0.000 0.507 103 N N 0.823 119.548 118.700 0.043 0.000 2.621 103 N HA 0.649 5.389 4.740 0.001 0.000 0.237 103 N C -0.677 174.710 175.510 -0.204 0.000 0.997 103 N CA -0.227 52.719 53.050 -0.174 0.000 0.918 103 N CB 0.706 38.853 38.487 -0.567 0.000 1.122 103 N HN 0.745 nan 8.380 nan 0.000 0.510 104 Y N -0.134 120.263 120.300 0.161 0.000 2.689 104 Y HA 0.663 5.213 4.550 0.000 0.000 0.333 104 Y C -1.689 174.568 175.900 0.596 0.000 1.208 104 Y CA -1.626 56.648 58.100 0.291 0.000 1.055 104 Y CB 0.716 39.209 38.460 0.055 0.000 1.304 104 Y HN 0.265 nan 8.280 nan 0.000 0.455 105 Y N -0.849 119.736 120.300 0.475 0.000 2.545 105 Y HA 0.836 5.386 4.550 0.001 0.000 0.348 105 Y C -0.574 175.594 175.900 0.447 0.000 1.002 105 Y CA -0.992 57.302 58.100 0.323 0.000 1.039 105 Y CB 1.556 40.157 38.460 0.234 0.000 1.271 105 Y HN 0.879 nan 8.280 nan 0.000 0.467 106 T N -0.117 114.744 114.554 0.512 0.000 2.929 106 T HA 0.684 5.035 4.350 0.001 0.000 0.284 106 T C -1.392 173.639 174.700 0.551 0.000 1.014 106 T CA -0.498 61.863 62.100 0.434 0.000 1.051 106 T CB 1.551 70.639 68.868 0.367 0.000 1.028 106 T HN 0.727 nan 8.240 nan 0.000 0.485 107 F N 0.956 121.093 119.950 0.311 0.000 2.585 107 F HA 0.531 5.058 4.527 0.001 0.000 0.319 107 F C -0.954 174.979 175.800 0.221 0.000 1.165 107 F CA -0.306 57.883 58.000 0.314 0.000 0.949 107 F CB 2.102 41.369 39.000 0.446 0.000 1.218 107 F HN 0.780 nan 8.300 nan 0.000 0.453 108 T N 5.514 119.982 114.554 -0.144 0.000 2.841 108 T HA 0.429 4.780 4.350 0.001 0.000 0.285 108 T C -1.045 173.428 174.700 -0.379 0.000 0.991 108 T CA -0.587 61.411 62.100 -0.170 0.000 0.966 108 T CB 1.706 70.519 68.868 -0.092 0.000 0.962 108 T HN 0.289 nan 8.240 nan 0.000 0.438 109 V N 5.414 125.056 119.914 -0.453 0.000 2.339 109 V HA 0.170 4.291 4.120 0.001 0.000 0.261 109 V C 1.113 176.993 176.094 -0.357 0.000 1.058 109 V CA -0.138 61.824 62.300 -0.562 0.000 0.897 109 V CB 0.284 31.514 31.823 -0.989 0.000 1.052 109 V HN 0.960 nan 8.190 nan 0.000 0.480 110 M N 3.882 123.383 119.600 -0.165 0.000 2.349 110 M HA 0.139 4.620 4.480 0.001 0.000 0.266 110 M C 0.215 176.562 176.300 0.079 0.000 1.076 110 M CA 1.427 56.710 55.300 -0.027 0.000 1.126 110 M CB 0.219 32.852 32.600 0.055 0.000 1.392 110 M HN 0.649 nan 8.290 nan 0.000 0.440 111 Y N -0.510 119.759 120.300 -0.053 0.000 2.521 111 Y HA 0.614 5.164 4.550 0.001 0.000 0.332 111 Y C -1.998 173.925 175.900 0.038 0.000 1.121 111 Y CA -1.396 56.710 58.100 0.010 0.000 1.037 111 Y CB 1.211 39.670 38.460 -0.001 0.000 1.330 111 Y HN -0.094 nan 8.280 nan 0.000 0.452 112 A N 4.219 126.494 122.820 -0.909 0.000 2.589 112 A HA 0.687 5.007 4.320 0.001 0.000 0.296 112 A C -1.886 175.360 177.584 -0.563 0.000 1.062 112 A CA -0.166 51.578 52.037 -0.488 0.000 0.686 112 A CB 1.458 20.512 19.000 0.089 0.000 1.282 112 A HN 0.875 nan 8.150 nan 0.000 0.404 113 D N -0.667 119.649 120.400 -0.139 0.000 2.867 113 D HA 0.358 4.999 4.640 0.001 0.000 0.308 113 D C -0.134 176.276 176.300 0.183 0.000 1.202 113 D CA -0.238 53.773 54.000 0.018 0.000 1.035 113 D CB 0.122 40.977 40.800 0.093 0.000 1.427 113 D HN 0.225 nan 8.370 nan 0.000 0.570 114 D N -0.679 119.799 120.400 0.130 0.000 2.219 114 D HA -0.057 4.583 4.640 0.001 0.000 0.205 114 D C 0.832 177.183 176.300 0.085 0.000 0.970 114 D CA 1.159 55.216 54.000 0.095 0.000 0.851 114 D CB 0.156 40.980 40.800 0.039 0.000 0.943 114 D HN 0.238 nan 8.370 nan 0.000 0.488 115 S N -0.669 115.131 115.700 0.166 0.000 2.559 115 S HA 0.074 4.544 4.470 0.001 0.000 0.226 115 S C 0.658 175.492 174.600 0.391 0.000 1.030 115 S CA -0.399 57.898 58.200 0.162 0.000 0.956 115 S CB 0.962 64.230 63.200 0.113 0.000 0.900 115 S HN 0.250 nan 8.310 nan 0.000 0.510 116 S N 0.533 116.535 115.700 0.502 0.000 2.618 116 S HA 0.940 5.411 4.470 0.001 0.000 0.277 116 S C -0.909 173.874 174.600 0.305 0.000 1.138 116 S CA -0.612 57.869 58.200 0.468 0.000 0.844 116 S CB 2.095 65.483 63.200 0.312 0.000 1.127 116 S HN 0.418 nan 8.310 nan 0.000 0.474 117 A N 0.220 123.104 122.820 0.108 0.000 2.610 117 A HA 0.791 5.112 4.320 0.001 0.000 0.291 117 A C -2.102 175.516 177.584 0.057 0.000 1.086 117 A CA -0.691 51.334 52.037 -0.020 0.000 0.677 117 A CB 1.420 20.163 19.000 -0.428 0.000 1.278 117 A HN 1.513 nan 8.150 nan 0.000 0.414 118 L N 2.100 123.375 121.223 0.086 0.000 2.376 118 L HA 0.844 5.184 4.340 0.001 0.000 0.275 118 L C -0.695 176.177 176.870 0.003 0.000 0.987 118 L CA -0.398 54.498 54.840 0.093 0.000 0.828 118 L CB 1.275 43.413 42.059 0.132 0.000 1.249 118 L HN 0.815 nan 8.230 nan 0.000 0.409 119 I N 0.755 121.315 120.570 -0.016 0.000 2.892 119 I HA 0.566 4.737 4.170 0.001 0.000 0.306 119 I C -1.420 174.674 176.117 -0.038 0.000 1.078 119 I CA -0.707 60.475 61.300 -0.197 0.000 1.032 119 I CB 2.222 39.889 38.000 -0.556 0.000 1.229 119 I HN 0.718 nan 8.210 nan 0.000 0.435 120 H N 2.193 121.108 119.070 -0.258 0.000 2.524 120 H HA 0.553 5.109 4.556 0.001 0.000 0.353 120 H C -1.739 173.407 175.328 -0.303 0.000 1.136 120 H CA -0.152 55.710 56.048 -0.309 0.000 1.193 120 H CB 2.288 31.879 29.762 -0.286 0.000 1.558 120 H HN 0.869 nan 8.280 nan 0.000 0.515 121 T N 3.475 117.531 114.554 -0.829 0.000 2.909 121 T HA 0.350 4.700 4.350 0.001 0.000 0.299 121 T C -1.466 172.889 174.700 -0.575 0.000 1.073 121 T CA -0.508 61.349 62.100 -0.405 0.000 0.999 121 T CB 0.524 69.339 68.868 -0.089 0.000 1.098 121 T HN 0.676 nan 8.240 nan 0.000 0.477 122 c N 6.682 125.181 118.600 -0.169 0.000 2.316 122 c HA 0.783 5.353 4.570 0.001 0.000 0.324 122 c C -0.579 173.468 174.090 -0.071 0.000 1.226 122 c CA -0.862 55.386 56.329 -0.136 0.000 1.450 122 c CB -0.935 41.599 42.510 0.039 0.000 2.123 122 c HN 0.911 nan 8.230 nan 0.000 0.454 123 L N 7.187 128.296 121.223 -0.190 0.000 2.312 123 L HA 0.596 4.936 4.340 0.001 0.000 0.281 123 L C -0.340 176.308 176.870 -0.370 0.000 1.070 123 L CA 0.511 55.266 54.840 -0.141 0.000 0.805 123 L CB 0.575 42.545 42.059 -0.148 0.000 1.174 123 L HN 0.662 nan 8.230 nan 0.000 0.434 124 H N 5.361 124.321 119.070 -0.184 0.000 2.646 124 H HA 0.378 4.934 4.556 0.000 0.000 0.328 124 H C -0.996 174.319 175.328 -0.022 0.000 0.998 124 H CA -0.699 55.209 56.048 -0.234 0.000 1.225 124 H CB 1.640 31.039 29.762 -0.605 0.000 1.457 124 H HN 0.495 nan 8.280 nan 0.000 0.505 125 K N 2.733 123.199 120.400 0.110 0.000 2.652 125 K HA 0.345 4.665 4.320 0.001 0.000 0.249 125 K C 0.617 177.266 176.600 0.081 0.000 0.986 125 K CA 0.040 56.426 56.287 0.165 0.000 0.867 125 K CB 1.303 33.910 32.500 0.178 0.000 1.201 125 K HN 0.841 nan 8.250 nan 0.000 0.450 126 G N 3.869 112.712 108.800 0.072 0.000 2.672 126 G HA2 -0.401 3.560 3.960 0.001 0.000 0.324 126 G HA3 -0.401 3.560 3.960 0.001 0.000 0.324 126 G C 0.533 175.455 174.900 0.035 0.000 1.286 126 G CA 0.613 45.738 45.100 0.042 0.000 1.004 126 G HN 0.692 nan 8.290 nan 0.000 0.548 127 N N 1.886 120.597 118.700 0.018 0.000 2.412 127 N HA 0.063 4.803 4.740 0.001 0.000 0.184 127 N C 0.694 176.202 175.510 -0.003 0.000 1.101 127 N CA 0.878 53.934 53.050 0.009 0.000 0.881 127 N CB 0.020 38.509 38.487 0.002 0.000 0.969 127 N HN 0.658 nan 8.380 nan 0.000 0.459 128 K N 0.766 121.159 120.400 -0.012 0.000 2.237 128 K HA 0.126 4.447 4.320 0.001 0.000 0.270 128 K C -0.491 176.086 176.600 -0.037 0.000 1.015 128 K CA -0.417 55.852 56.287 -0.031 0.000 0.949 128 K CB 0.868 33.339 32.500 -0.048 0.000 0.976 128 K HN -0.159 nan 8.250 nan 0.000 0.472 129 D N 2.712 123.086 120.400 -0.044 0.000 2.329 129 D HA 0.289 4.930 4.640 0.001 0.000 0.232 129 D C -1.180 175.074 176.300 -0.077 0.000 1.088 129 D CA -0.389 53.581 54.000 -0.050 0.000 0.835 129 D CB 0.439 41.219 40.800 -0.033 0.000 1.078 129 D HN 0.327 nan 8.370 nan 0.000 0.495 130 L N 2.517 123.672 121.223 -0.113 0.000 2.333 130 L HA 0.811 5.152 4.340 0.001 0.000 0.269 130 L C 0.992 177.771 176.870 -0.152 0.000 1.010 130 L CA -0.925 53.829 54.840 -0.143 0.000 0.818 130 L CB 2.296 44.247 42.059 -0.180 0.000 1.306 130 L HN 0.415 nan 8.230 nan 0.000 0.430 131 G N -0.361 108.356 108.800 -0.138 0.000 2.667 131 G HA2 0.475 4.435 3.960 0.001 0.000 0.310 131 G HA3 0.475 4.435 3.960 0.001 0.000 0.310 131 G C -1.344 173.458 174.900 -0.162 0.000 1.259 131 G CA -0.614 44.413 45.100 -0.121 0.000 1.019 131 G HN 0.594 nan 8.290 nan 0.000 0.496 132 D N -0.855 119.465 120.400 -0.133 0.000 2.443 132 D HA 0.350 4.990 4.640 0.001 0.000 0.239 132 D C -0.284 175.825 176.300 -0.318 0.000 1.136 132 D CA 0.414 54.274 54.000 -0.233 0.000 0.879 132 D CB 1.448 42.203 40.800 -0.074 0.000 1.195 132 D HN 0.192 nan 8.370 nan 0.000 0.443 133 L N 2.951 123.864 121.223 -0.517 0.000 2.409 133 L HA 0.407 4.748 4.340 0.001 0.000 0.272 133 L C -1.896 174.705 176.870 -0.448 0.000 0.980 133 L CA -0.679 53.948 54.840 -0.355 0.000 0.826 133 L CB 0.983 42.885 42.059 -0.263 0.000 1.268 133 L HN 0.340 nan 8.230 nan 0.000 0.407 134 Y N 3.486 123.725 120.300 -0.101 0.000 2.387 134 Y HA 0.825 5.375 4.550 0.000 0.000 0.336 134 Y C 0.306 176.281 175.900 0.126 0.000 1.067 134 Y CA -0.387 57.723 58.100 0.017 0.000 1.114 134 Y CB 2.110 40.627 38.460 0.096 0.000 1.208 134 Y HN 0.743 nan 8.280 nan 0.000 0.458 135 A N 2.020 125.045 122.820 0.343 0.000 2.422 135 A HA 0.718 5.039 4.320 0.001 0.000 0.302 135 A C -1.643 176.130 177.584 0.315 0.000 1.041 135 A CA -0.713 51.527 52.037 0.339 0.000 0.708 135 A CB 0.982 20.088 19.000 0.177 0.000 1.257 135 A HN 0.499 nan 8.150 nan 0.000 0.414 136 V N 3.609 123.732 119.914 0.349 0.000 2.432 136 V HA 0.412 4.532 4.120 0.001 0.000 0.275 136 V C -0.082 176.137 176.094 0.209 0.000 1.043 136 V CA -0.028 62.407 62.300 0.226 0.000 0.925 136 V CB 0.824 32.768 31.823 0.201 0.000 0.985 136 V HN 0.725 nan 8.190 nan 0.000 0.466 137 L N 4.785 126.099 121.223 0.151 0.000 2.330 137 L HA 0.698 5.039 4.340 0.001 0.000 0.271 137 L C -0.118 176.955 176.870 0.338 0.000 1.013 137 L CA -0.568 54.396 54.840 0.206 0.000 0.816 137 L CB 1.882 43.947 42.059 0.010 0.000 1.287 137 L HN 0.574 nan 8.230 nan 0.000 0.435 138 N N 0.272 119.255 118.700 0.471 0.000 2.329 138 N HA 0.304 5.044 4.740 0.001 0.000 0.282 138 N C 0.038 175.805 175.510 0.429 0.000 1.198 138 N CA -0.618 52.706 53.050 0.456 0.000 0.790 138 N CB 2.585 41.235 38.487 0.272 0.000 1.579 138 N HN 0.513 nan 8.380 nan 0.000 0.475 139 R N 0.445 121.053 120.500 0.180 0.000 2.189 139 R HA 0.037 4.378 4.340 0.001 0.000 0.218 139 R C 0.204 176.598 176.300 0.157 0.000 1.074 139 R CA 0.584 56.647 56.100 -0.062 0.000 0.991 139 R CB -0.684 29.470 30.300 -0.244 0.000 0.883 139 R HN 0.477 nan 8.270 nan 0.000 0.457 140 N N 1.488 120.277 118.700 0.149 0.000 2.446 140 N HA 0.014 4.755 4.740 0.001 0.000 0.265 140 N C 0.772 176.257 175.510 -0.043 0.000 0.975 140 N CA -0.065 53.008 53.050 0.037 0.000 0.928 140 N CB 1.540 40.035 38.487 0.014 0.000 1.160 140 N HN 0.070 nan 8.380 nan 0.000 0.495 141 K N 2.143 122.285 120.400 -0.431 0.000 2.281 141 K HA -0.082 4.238 4.320 0.001 0.000 0.203 141 K C -0.175 176.342 176.600 -0.138 0.000 1.046 141 K CA 1.307 57.276 56.287 -0.529 0.000 0.938 141 K CB 0.256 32.171 32.500 -0.974 0.000 0.737 141 K HN 0.340 nan 8.250 nan 0.000 0.458 142 D N 0.953 121.301 120.400 -0.087 0.000 2.349 142 D HA 0.131 4.771 4.640 0.001 0.000 0.214 142 D C -0.172 176.141 176.300 0.022 0.000 1.063 142 D CA 0.118 54.111 54.000 -0.012 0.000 0.847 142 D CB 0.634 41.420 40.800 -0.022 0.000 0.933 142 D HN 0.364 nan 8.370 nan 0.000 0.513 143 A N 1.064 123.905 122.820 0.035 0.000 2.454 143 A HA 0.509 4.830 4.320 0.001 0.000 0.260 143 A C 0.609 178.234 177.584 0.069 0.000 1.106 143 A CA -0.302 51.766 52.037 0.052 0.000 0.780 143 A CB 0.384 19.424 19.000 0.067 0.000 1.044 143 A HN 0.157 nan 8.150 nan 0.000 0.498 144 A N 2.362 125.214 122.820 0.053 0.000 2.407 144 A HA 0.569 4.889 4.320 0.001 0.000 0.248 144 A C 0.896 178.500 177.584 0.034 0.000 1.082 144 A CA 0.173 52.246 52.037 0.060 0.000 0.785 144 A CB -0.051 18.976 19.000 0.045 0.000 1.020 144 A HN 2.163 nan 8.150 nan 0.000 0.489 145 A N 1.896 124.727 122.820 0.017 0.000 2.524 145 A HA 0.502 4.823 4.320 0.001 0.000 0.250 145 A C 0.943 178.426 177.584 -0.168 0.000 1.078 145 A CA 0.387 52.356 52.037 -0.112 0.000 0.761 145 A CB -0.514 18.291 19.000 -0.325 0.000 1.012 145 A HN 1.588 nan 8.150 nan 0.000 0.500 146 G N 0.762 109.484 108.800 -0.130 0.000 2.547 146 G HA2 0.362 4.322 3.960 0.001 0.000 0.291 146 G HA3 0.362 4.322 3.960 0.001 0.000 0.291 146 G C 0.307 175.096 174.900 -0.185 0.000 1.211 146 G CA -0.243 44.788 45.100 -0.116 0.000 0.950 146 G HN 0.671 nan 8.290 nan 0.000 0.504 147 D N -0.350 119.963 120.400 -0.145 0.000 2.178 147 D HA -0.085 4.555 4.640 0.001 0.000 0.201 147 D C 2.256 178.434 176.300 -0.204 0.000 0.980 147 D CA 0.920 54.819 54.000 -0.168 0.000 0.842 147 D CB 0.232 40.966 40.800 -0.110 0.000 0.948 147 D HN 0.420 nan 8.370 nan 0.000 0.472 148 K N 0.516 120.809 120.400 -0.179 0.000 2.002 148 K HA -0.079 4.242 4.320 0.001 0.000 0.209 148 K C 2.172 178.461 176.600 -0.518 0.000 1.048 148 K CA 0.565 56.688 56.287 -0.273 0.000 0.930 148 K CB -0.294 32.140 32.500 -0.110 0.000 0.714 148 K HN -0.043 nan 8.250 nan 0.000 0.438 149 V N 1.918 121.599 119.914 -0.388 0.000 2.548 149 V HA -0.198 3.923 4.120 0.001 0.000 0.249 149 V C 1.806 177.641 176.094 -0.432 0.000 1.055 149 V CA 1.656 63.712 62.300 -0.407 0.000 1.065 149 V CB -0.191 31.541 31.823 -0.150 0.000 0.681 149 V HN 0.254 nan 8.190 nan 0.000 0.462 150 K N -0.330 119.788 120.400 -0.469 0.000 2.148 150 K HA -0.104 4.216 4.320 0.001 0.000 0.204 150 K C 2.320 178.718 176.600 -0.337 0.000 1.050 150 K CA 1.572 57.541 56.287 -0.531 0.000 0.942 150 K CB -0.235 31.925 32.500 -0.567 0.000 0.724 150 K HN 0.431 nan 8.250 nan 0.000 0.446 151 S N 0.928 116.447 115.700 -0.301 0.000 2.383 151 S HA -0.127 4.343 4.470 0.001 0.000 0.227 151 S C 2.096 176.560 174.600 -0.227 0.000 1.026 151 S CA 1.175 59.239 58.200 -0.227 0.000 0.981 151 S CB -0.144 62.934 63.200 -0.203 0.000 0.818 151 S HN 0.425 nan 8.310 nan 0.000 0.472 152 A N 1.102 123.731 122.820 -0.319 0.000 1.933 152 A HA -0.042 4.278 4.320 0.001 0.000 0.218 152 A C 2.304 179.801 177.584 -0.146 0.000 1.175 152 A CA 1.364 53.257 52.037 -0.239 0.000 0.628 152 A CB -0.847 17.961 19.000 -0.319 0.000 0.814 152 A HN 0.340 nan 8.150 nan 0.000 0.444 153 V N -0.460 119.345 119.914 -0.181 0.000 2.295 153 V HA -0.232 3.888 4.120 0.001 0.000 0.246 153 V C 2.829 178.872 176.094 -0.085 0.000 1.049 153 V CA 2.381 64.602 62.300 -0.132 0.000 1.024 153 V CB -0.816 30.881 31.823 -0.210 0.000 0.648 153 V HN 0.670 nan 8.190 nan 0.000 0.447 154 S N -0.157 115.486 115.700 -0.095 0.000 2.368 154 S HA -0.173 4.298 4.470 0.001 0.000 0.225 154 S C 2.081 176.648 174.600 -0.055 0.000 1.030 154 S CA 1.544 59.707 58.200 -0.061 0.000 0.999 154 S CB -0.356 62.803 63.200 -0.068 0.000 0.844 154 S HN 0.618 nan 8.310 nan 0.000 0.459 155 A N 0.655 123.436 122.820 -0.066 0.000 2.070 155 A HA 0.309 4.630 4.320 0.001 0.000 0.220 155 A C 2.121 179.686 177.584 -0.032 0.000 1.159 155 A CA 1.480 53.491 52.037 -0.044 0.000 0.656 155 A CB -0.844 18.131 19.000 -0.042 0.000 0.800 155 A HN 0.733 nan 8.150 nan 0.000 0.453 156 A N -1.673 121.122 122.820 -0.041 0.000 2.238 156 A HA 0.361 4.682 4.320 0.001 0.000 0.208 156 A C 1.051 178.605 177.584 -0.050 0.000 1.177 156 A CA 1.084 53.097 52.037 -0.041 0.000 0.804 156 A CB -0.777 18.184 19.000 -0.065 0.000 0.823 156 A HN 0.827 nan 8.150 nan 0.000 0.482 157 T N -0.733 113.797 114.554 -0.040 0.000 4.131 157 T HA -0.146 4.204 4.350 0.001 0.000 0.347 157 T C -0.110 174.569 174.700 -0.036 0.000 0.755 157 T CA 1.194 63.277 62.100 -0.029 0.000 1.936 157 T CB -2.272 66.586 68.868 -0.017 0.000 1.861 157 T HN 0.435 nan 8.240 nan 0.000 0.863 158 L N -0.397 120.803 121.223 -0.038 0.000 2.323 158 L HA 0.791 5.131 4.340 0.001 0.000 0.265 158 L C 0.227 177.133 176.870 0.059 0.000 1.012 158 L CA -1.150 53.685 54.840 -0.008 0.000 0.820 158 L CB 1.638 43.679 42.059 -0.030 0.000 1.334 158 L HN -0.103 nan 8.230 nan 0.000 0.427 159 E N 0.237 120.502 120.200 0.107 0.000 2.092 159 E HA 0.160 4.510 4.350 0.001 0.000 0.271 159 E C 0.104 176.835 176.600 0.218 0.000 0.919 159 E CA -0.301 56.169 56.400 0.115 0.000 0.760 159 E CB 0.858 30.597 29.700 0.065 0.000 1.106 159 E HN 0.365 nan 8.360 nan 0.000 0.408 160 F N 3.208 123.156 119.950 -0.003 0.000 2.216 160 F HA -0.196 4.332 4.527 0.001 0.000 0.300 160 F C 2.003 177.833 175.800 0.049 0.000 1.085 160 F CA 1.844 59.786 58.000 -0.097 0.000 1.326 160 F CB -0.052 38.797 39.000 -0.253 0.000 1.027 160 F HN 0.520 nan 8.300 nan 0.000 0.497 161 S N -0.474 115.228 115.700 0.002 0.000 2.469 161 S HA -0.168 4.303 4.470 0.001 0.000 0.238 161 S C 1.786 176.327 174.600 -0.098 0.000 0.998 161 S CA 0.826 58.980 58.200 -0.077 0.000 0.957 161 S CB -0.517 62.680 63.200 -0.005 0.000 0.764 161 S HN 0.377 nan 8.310 nan 0.000 0.514 162 K N 0.210 120.596 120.400 -0.024 0.000 2.361 162 K HA 0.237 4.558 4.320 0.001 0.000 0.196 162 K C -0.192 176.341 176.600 -0.112 0.000 1.039 162 K CA -0.106 56.148 56.287 -0.055 0.000 1.001 162 K CB -0.300 32.177 32.500 -0.039 0.000 0.795 162 K HN 0.414 nan 8.250 nan 0.000 0.495 163 F N 1.638 121.360 119.950 -0.380 0.000 2.506 163 F HA 0.026 4.553 4.527 0.001 0.000 0.351 163 F C 1.106 176.625 175.800 -0.469 0.000 1.136 163 F CA -0.441 57.304 58.000 -0.426 0.000 1.298 163 F CB 0.265 38.945 39.000 -0.532 0.000 1.145 163 F HN -0.182 nan 8.300 nan 0.000 0.593 164 I N 2.144 122.462 120.570 -0.420 0.000 2.353 164 I HA 0.122 4.293 4.170 0.001 0.000 0.293 164 I C 0.330 176.222 176.117 -0.374 0.000 0.992 164 I CA -0.392 60.615 61.300 -0.487 0.000 1.268 164 I CB 0.990 38.522 38.000 -0.779 0.000 1.387 164 I HN 0.436 nan 8.210 nan 0.000 0.478 165 S N 3.568 119.177 115.700 -0.151 0.000 2.584 165 S HA 0.279 4.749 4.470 0.001 0.000 0.273 165 S C 1.132 175.789 174.600 0.095 0.000 1.311 165 S CA -0.111 58.090 58.200 0.002 0.000 1.034 165 S CB 0.649 63.860 63.200 0.019 0.000 0.939 165 S HN 0.780 nan 8.310 nan 0.000 0.513 166 T N 1.029 115.697 114.554 0.191 0.000 3.069 166 T HA 0.153 4.504 4.350 0.001 0.000 0.252 166 T C 1.432 176.234 174.700 0.171 0.000 1.053 166 T CA 0.097 62.338 62.100 0.236 0.000 0.964 166 T CB -0.149 68.906 68.868 0.311 0.000 1.005 166 T HN 0.771 nan 8.240 nan 0.000 0.532 167 K N 1.646 122.128 120.400 0.135 0.000 2.280 167 K HA -0.102 4.218 4.320 0.001 0.000 0.202 167 K C 0.881 177.527 176.600 0.077 0.000 1.047 167 K CA 1.446 57.795 56.287 0.105 0.000 0.942 167 K CB -0.243 32.310 32.500 0.088 0.000 0.739 167 K HN 0.328 nan 8.250 nan 0.000 0.457 168 E N 0.948 121.188 120.200 0.068 0.000 2.445 168 E HA 0.044 4.394 4.350 0.001 0.000 0.189 168 E C -0.110 176.518 176.600 0.047 0.000 1.069 168 E CA 0.209 56.638 56.400 0.048 0.000 0.871 168 E CB 0.064 29.786 29.700 0.036 0.000 0.991 168 E HN 0.508 nan 8.360 nan 0.000 0.481 169 N N 1.008 119.744 118.700 0.060 0.000 2.268 169 N HA 0.047 4.788 4.740 0.001 0.000 0.204 169 N C -0.297 175.239 175.510 0.044 0.000 1.124 169 N CA -0.225 52.854 53.050 0.048 0.000 0.838 169 N CB 0.165 38.686 38.487 0.056 0.000 0.994 169 N HN -0.034 nan 8.380 nan 0.000 0.489 170 N N 0.068 118.790 118.700 0.037 0.000 2.725 170 N HA -0.169 4.571 4.740 0.001 0.000 0.249 170 N C -1.130 174.379 175.510 -0.002 0.000 1.103 170 N CA 0.392 53.454 53.050 0.020 0.000 0.707 170 N CB -1.843 36.657 38.487 0.022 0.000 1.043 170 N HN 0.310 nan 8.380 nan 0.000 0.553 171 c N 0.555 119.148 118.600 -0.010 0.000 2.637 171 c HA 0.639 5.209 4.570 0.001 0.000 0.418 171 c C 1.197 175.086 174.090 -0.336 0.000 1.319 171 c CA -0.260 55.969 56.329 -0.167 0.000 1.949 171 c CB -0.316 42.100 42.510 -0.158 0.000 2.639 171 c HN 0.509 nan 8.230 nan 0.000 0.594 172 A N 3.495 126.020 122.820 -0.491 0.000 2.371 172 A HA 0.805 5.126 4.320 0.001 0.000 0.311 172 A C -1.370 175.874 177.584 -0.567 0.000 1.068 172 A CA -0.392 51.423 52.037 -0.369 0.000 0.744 172 A CB 0.638 19.516 19.000 -0.203 0.000 1.239 172 A HN 0.805 nan 8.150 nan 0.000 0.435 173 Y N 0.433 120.678 120.300 -0.092 0.000 2.468 173 Y HA 0.460 5.011 4.550 0.001 0.000 0.342 173 Y C 0.046 175.845 175.900 -0.167 0.000 1.021 173 Y CA -0.806 57.188 58.100 -0.175 0.000 1.079 173 Y CB 1.814 40.316 38.460 0.069 0.000 1.226 173 Y HN 0.641 nan 8.280 nan 0.000 0.460 174 D N 1.594 121.918 120.400 -0.126 0.000 2.524 174 D HA 0.159 4.799 4.640 0.001 0.000 0.222 174 D C 0.083 176.376 176.300 -0.012 0.000 1.142 174 D CA 0.066 54.030 54.000 -0.060 0.000 0.973 174 D CB -0.204 40.556 40.800 -0.066 0.000 1.025 174 D HN 0.690 nan 8.370 nan 0.000 0.519 175 N N 1.554 120.274 118.700 0.032 0.000 2.205 175 N HA -0.148 4.593 4.740 0.001 0.000 0.186 175 N C 0.909 176.410 175.510 -0.015 0.000 1.015 175 N CA 0.839 53.899 53.050 0.016 0.000 0.862 175 N CB 0.299 38.809 38.487 0.038 0.000 0.986 175 N HN 0.406 nan 8.380 nan 0.000 0.429 176 D N 0.334 120.723 120.400 -0.019 0.000 2.117 176 D HA -0.071 4.570 4.640 0.001 0.000 0.197 176 D C 1.843 178.116 176.300 -0.045 0.000 0.987 176 D CA 0.955 54.936 54.000 -0.031 0.000 0.829 176 D CB -0.232 40.550 40.800 -0.031 0.000 0.961 176 D HN 0.140 nan 8.370 nan 0.000 0.460 177 S N 0.713 116.376 115.700 -0.062 0.000 2.368 177 S HA -0.066 4.404 4.470 0.001 0.000 0.225 177 S C 2.242 176.800 174.600 -0.070 0.000 1.030 177 S CA 0.394 58.524 58.200 -0.116 0.000 0.999 177 S CB -0.228 62.830 63.200 -0.238 0.000 0.844 177 S HN 0.224 nan 8.310 nan 0.000 0.459 178 L N 1.113 122.341 121.223 0.007 0.000 2.042 178 L HA -0.183 4.157 4.340 0.001 0.000 0.210 178 L C 2.468 179.347 176.870 0.014 0.000 1.076 178 L CA 1.386 56.261 54.840 0.058 0.000 0.749 178 L CB -0.386 41.703 42.059 0.051 0.000 0.893 178 L HN 0.280 nan 8.230 nan 0.000 0.432 179 K N -0.413 119.976 120.400 -0.018 0.000 2.057 179 K HA -0.134 4.186 4.320 0.001 0.000 0.206 179 K C 2.283 178.874 176.600 -0.014 0.000 1.050 179 K CA 1.656 57.930 56.287 -0.023 0.000 0.935 179 K CB -0.149 32.328 32.500 -0.038 0.000 0.715 179 K HN 0.382 nan 8.250 nan 0.000 0.439 180 S N 1.396 117.082 115.700 -0.024 0.000 2.402 180 S HA -0.081 4.389 4.470 0.001 0.000 0.229 180 S C 1.996 176.587 174.600 -0.014 0.000 1.021 180 S CA 0.752 58.938 58.200 -0.024 0.000 0.974 180 S CB -0.530 62.648 63.200 -0.037 0.000 0.800 180 S HN 0.183 nan 8.310 nan 0.000 0.484 181 L N 0.763 121.979 121.223 -0.011 0.000 2.265 181 L HA 0.006 4.346 4.340 0.001 0.000 0.215 181 L C 2.369 179.262 176.870 0.039 0.000 1.117 181 L CA 0.792 55.640 54.840 0.013 0.000 0.782 181 L CB -0.638 41.442 42.059 0.035 0.000 0.914 181 L HN 0.337 nan 8.230 nan 0.000 0.441 182 L N -0.289 120.956 121.223 0.037 0.000 2.187 182 L HA -0.196 4.145 4.340 0.001 0.000 0.213 182 L C 2.536 179.427 176.870 0.034 0.000 1.100 182 L CA 1.785 56.652 54.840 0.045 0.000 0.765 182 L CB -0.761 41.322 42.059 0.039 0.000 0.904 182 L HN 0.464 nan 8.230 nan 0.000 0.437 183 T N -4.137 110.429 114.554 0.021 0.000 3.129 183 T HA 0.069 4.419 4.350 0.001 0.000 0.251 183 T C 0.934 175.645 174.700 0.018 0.000 1.117 183 T CA -0.207 61.902 62.100 0.016 0.000 1.034 183 T CB 0.152 69.024 68.868 0.007 0.000 0.968 183 T HN -0.023 nan 8.240 nan 0.000 0.526 184 K N 0.000 120.416 120.400 0.026 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.305 56.287 0.029 0.000 0.838 184 K CB 0.000 32.517 32.500 0.028 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543