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 2xzm_1_3 DATA FIRST_RESID 2 DATA SEQUENCE ALAKFHKKQS LTKIEEQVGS ALVELQNTHP DLKTSLESII LTQVKEFQIN DATA SEQUENCE KTNKKAKSAV LIYVHFQSYR VLLSAARKLI IELEKKLKQI VFFTAQRKIE DATA SEQUENCE SKWVKEHKSQ QRPRSRCLTY VYDALLDDLL LPSTLIGKRI RARLDGTSFY DATA SEQUENCE RIQLDQNDRD FLEEKLDAIT HIYKTVTTRE VTFEFKEDKT FHTFKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.060 52.037 0.039 0.000 0.836 2 A CB 0.000 19.040 19.000 0.067 0.000 0.831 3 L N 1.259 122.482 121.223 0.001 0.000 2.478 3 L HA 0.005 4.345 4.340 -0.000 0.000 0.223 3 L C 2.618 179.545 176.870 0.095 0.000 1.140 3 L CA 1.184 56.018 54.840 -0.011 0.000 0.842 3 L CB -0.515 41.523 42.059 -0.036 0.000 0.953 3 L HN 0.964 nan 8.230 nan 0.000 0.452 4 A N 0.685 123.562 122.820 0.095 0.000 1.834 4 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 4 A C 1.642 179.328 177.584 0.169 0.000 1.203 4 A CA 1.254 53.355 52.037 0.107 0.000 0.621 4 A CB -0.343 18.707 19.000 0.083 0.000 0.841 4 A HN 0.263 nan 8.150 nan 0.000 0.446 5 K N -0.549 119.979 120.400 0.212 0.000 3.245 5 K HA 0.286 4.606 4.320 -0.000 0.000 0.285 5 K C -1.459 175.336 176.600 0.325 0.000 1.156 5 K CA 0.148 56.572 56.287 0.228 0.000 1.162 5 K CB -0.557 32.058 32.500 0.192 0.000 1.365 5 K HN 0.363 nan 8.250 nan 0.000 0.316 6 F N -2.030 117.965 119.950 0.075 0.000 2.713 6 F HA 0.116 4.643 4.527 -0.000 0.000 0.311 6 F C 0.901 176.762 175.800 0.103 0.000 1.141 6 F CA -0.969 57.082 58.000 0.085 0.000 0.939 6 F CB 1.441 40.470 39.000 0.048 0.000 1.325 6 F HN 0.058 nan 8.300 nan 0.000 0.453 7 H N 0.608 119.762 119.070 0.139 0.000 2.506 7 H HA 0.129 4.685 4.556 -0.000 0.000 0.289 7 H C 1.698 177.077 175.328 0.084 0.000 1.009 7 H CA 1.673 57.760 56.048 0.066 0.000 1.303 7 H CB 0.462 30.196 29.762 -0.047 0.000 1.453 7 H HN 0.536 nan 8.280 nan 0.000 0.526 8 K N 0.763 121.258 120.400 0.159 0.000 2.103 8 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 8 K C 0.568 177.183 176.600 0.025 0.000 1.052 8 K CA 1.285 57.618 56.287 0.077 0.000 0.945 8 K CB 0.156 32.734 32.500 0.130 0.000 0.722 8 K HN 0.097 nan 8.250 nan 0.000 0.443 9 K N -0.295 120.152 120.400 0.078 0.000 3.363 9 K HA -0.236 4.084 4.320 -0.000 0.000 0.313 9 K C 1.016 177.604 176.600 -0.020 0.000 1.259 9 K CA 1.315 57.617 56.287 0.026 0.000 0.942 9 K CB -0.950 31.549 32.500 -0.001 0.000 1.229 9 K HN 0.316 nan 8.250 nan 0.000 0.440 10 Q N 0.571 120.360 119.800 -0.019 0.000 1.447 10 Q HA 0.040 4.380 4.340 -0.000 0.000 0.583 10 Q C 1.056 177.017 176.000 -0.064 0.000 0.915 10 Q CA 1.629 57.412 55.803 -0.033 0.000 0.902 10 Q CB -0.111 28.617 28.738 -0.017 0.000 0.981 10 Q HN 0.443 nan 8.270 nan 0.000 0.359 11 S N -0.501 115.154 115.700 -0.076 0.000 2.566 11 S HA 0.725 5.195 4.470 -0.000 0.000 0.298 11 S C -0.182 174.323 174.600 -0.158 0.000 1.083 11 S CA -0.897 57.239 58.200 -0.106 0.000 0.978 11 S CB 1.352 64.508 63.200 -0.072 0.000 1.073 11 S HN 0.243 nan 8.310 nan 0.000 0.491 12 L N 1.027 122.123 121.223 -0.212 0.000 2.376 12 L HA 0.636 4.976 4.340 -0.000 0.000 0.267 12 L C 0.312 177.087 176.870 -0.157 0.000 1.035 12 L CA -0.914 53.762 54.840 -0.274 0.000 0.800 12 L CB 1.509 43.319 42.059 -0.415 0.000 1.290 12 L HN 0.635 nan 8.230 nan 0.000 0.462 13 T N -0.988 113.488 114.554 -0.131 0.000 2.929 13 T HA 0.209 4.559 4.350 -0.000 0.000 0.284 13 T C 0.882 175.534 174.700 -0.081 0.000 1.014 13 T CA -0.724 61.324 62.100 -0.087 0.000 1.051 13 T CB 1.768 70.593 68.868 -0.070 0.000 1.028 13 T HN 0.468 nan 8.240 nan 0.000 0.485 14 K N 0.899 121.261 120.400 -0.063 0.000 2.127 14 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 14 K C 1.774 178.345 176.600 -0.047 0.000 1.050 14 K CA 1.649 57.905 56.287 -0.052 0.000 0.929 14 K CB -0.441 32.034 32.500 -0.041 0.000 0.715 14 K HN 0.426 nan 8.250 nan 0.000 0.457 15 I N 1.383 121.924 120.570 -0.048 0.000 2.163 15 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 15 I C 2.172 178.277 176.117 -0.020 0.000 1.081 15 I CA 1.507 62.784 61.300 -0.039 0.000 1.353 15 I CB -0.416 37.551 38.000 -0.055 0.000 1.054 15 I HN 0.126 nan 8.210 nan 0.000 0.407 16 E N 0.675 120.861 120.200 -0.023 0.000 2.118 16 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 16 E C 2.081 178.652 176.600 -0.048 0.000 0.992 16 E CA 1.490 57.903 56.400 0.023 0.000 0.804 16 E CB -0.281 29.391 29.700 -0.047 0.000 0.741 16 E HN 0.603 nan 8.360 nan 0.000 0.458 17 E N 1.153 121.291 120.200 -0.102 0.000 2.031 17 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 17 E C 2.235 178.818 176.600 -0.028 0.000 0.994 17 E CA 1.078 57.418 56.400 -0.100 0.000 0.800 17 E CB -0.159 29.488 29.700 -0.089 0.000 0.752 17 E HN 0.293 nan 8.360 nan 0.000 0.447 18 Q N 0.567 120.359 119.800 -0.013 0.000 2.112 18 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 18 Q C 2.434 178.455 176.000 0.034 0.000 0.987 18 Q CA 1.667 57.474 55.803 0.007 0.000 0.858 18 Q CB -0.249 28.489 28.738 0.001 0.000 0.905 18 Q HN 0.152 nan 8.270 nan 0.000 0.420 19 V N 0.648 120.593 119.914 0.051 0.000 2.332 19 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 19 V C 2.224 178.398 176.094 0.132 0.000 1.055 19 V CA 1.967 64.318 62.300 0.085 0.000 1.038 19 V CB -1.313 30.573 31.823 0.105 0.000 0.651 19 V HN 0.551 nan 8.190 nan 0.000 0.450 20 G N 0.510 109.408 108.800 0.163 0.000 2.453 20 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.215 20 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.215 20 G C 1.889 176.855 174.900 0.110 0.000 1.201 20 G CA 1.440 46.653 45.100 0.187 0.000 0.784 20 G HN 0.643 nan 8.290 nan 0.000 0.545 21 S N 1.313 117.050 115.700 0.063 0.000 2.383 21 S HA 0.142 4.612 4.470 -0.000 0.000 0.227 21 S C 2.609 177.243 174.600 0.056 0.000 1.026 21 S CA 1.495 59.723 58.200 0.047 0.000 0.981 21 S CB -0.499 62.716 63.200 0.024 0.000 0.818 21 S HN 0.631 nan 8.310 nan 0.000 0.472 22 A N 2.150 125.007 122.820 0.062 0.000 1.908 22 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 22 A C 2.333 179.969 177.584 0.087 0.000 1.181 22 A CA 1.571 53.649 52.037 0.068 0.000 0.627 22 A CB -0.878 18.162 19.000 0.067 0.000 0.818 22 A HN 0.545 nan 8.150 nan 0.000 0.445 23 L N -0.603 120.680 121.223 0.100 0.000 2.005 23 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 23 L C 2.527 179.453 176.870 0.095 0.000 1.072 23 L CA 1.146 56.053 54.840 0.111 0.000 0.744 23 L CB -0.581 41.552 42.059 0.123 0.000 0.895 23 L HN 0.251 nan 8.230 nan 0.000 0.433 24 V N -0.270 119.694 119.914 0.084 0.000 2.469 24 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 24 V C 2.353 178.476 176.094 0.049 0.000 1.064 24 V CA 1.708 64.046 62.300 0.065 0.000 1.066 24 V CB -0.619 31.238 31.823 0.057 0.000 0.667 24 V HN 0.455 nan 8.190 nan 0.000 0.461 25 E N 0.156 120.386 120.200 0.049 0.000 2.023 25 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 25 E C 2.238 178.853 176.600 0.024 0.000 1.003 25 E CA 1.547 57.965 56.400 0.030 0.000 0.809 25 E CB -0.243 29.481 29.700 0.039 0.000 0.755 25 E HN 0.523 nan 8.360 nan 0.000 0.449 26 L N 0.868 122.142 121.223 0.086 0.000 2.127 26 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 26 L C 2.599 179.547 176.870 0.130 0.000 1.089 26 L CA 1.311 56.256 54.840 0.175 0.000 0.757 26 L CB -0.502 41.696 42.059 0.233 0.000 0.899 26 L HN 0.249 nan 8.230 nan 0.000 0.434 27 Q N -1.350 118.497 119.800 0.078 0.000 2.432 27 Q HA -0.045 4.295 4.340 -0.000 0.000 0.205 27 Q C 1.413 177.424 176.000 0.019 0.000 0.945 27 Q CA 0.724 56.562 55.803 0.058 0.000 0.924 27 Q CB -0.081 28.690 28.738 0.055 0.000 1.016 27 Q HN 0.456 nan 8.270 nan 0.000 0.503 28 N N 0.294 118.989 118.700 -0.009 0.000 2.439 28 N HA 0.012 4.752 4.740 -0.000 0.000 0.176 28 N C 1.346 176.803 175.510 -0.088 0.000 1.029 28 N CA 1.400 54.430 53.050 -0.033 0.000 0.886 28 N CB 0.207 38.679 38.487 -0.026 0.000 1.057 28 N HN 0.209 nan 8.380 nan 0.000 0.437 29 T N 0.922 115.368 114.554 -0.179 0.000 2.770 29 T HA -0.009 4.341 4.350 -0.000 0.000 0.258 29 T C 0.431 174.851 174.700 -0.467 0.000 1.039 29 T CA 0.950 62.820 62.100 -0.383 0.000 1.143 29 T CB -0.155 68.333 68.868 -0.632 0.000 0.866 29 T HN 0.245 nan 8.240 nan 0.000 0.428 30 H N 1.193 120.268 119.070 0.009 0.000 2.488 30 H HA 0.228 4.784 4.556 -0.000 0.000 0.322 30 H C -1.703 173.627 175.328 0.004 0.000 1.078 30 H CA -2.433 53.617 56.048 0.004 0.000 1.260 30 H CB 1.473 31.237 29.762 0.003 0.000 1.425 30 H HN 0.138 nan 8.280 nan 0.000 0.471 31 P HA -0.130 nan 4.420 nan 0.000 0.221 31 P C 0.789 178.117 177.300 0.048 0.000 1.150 31 P CA 0.907 64.036 63.100 0.048 0.000 0.800 31 P CB 0.514 32.232 31.700 0.031 0.000 0.787 32 D N 0.830 121.265 120.400 0.058 0.000 2.123 32 D HA -0.104 4.535 4.640 -0.000 0.000 0.200 32 D C 1.987 178.302 176.300 0.025 0.000 0.976 32 D CA 0.826 54.844 54.000 0.030 0.000 0.831 32 D CB -0.997 39.811 40.800 0.014 0.000 0.974 32 D HN 0.250 nan 8.370 nan 0.000 0.469 33 L N 0.171 121.423 121.223 0.048 0.000 2.599 33 L HA 0.066 4.406 4.340 -0.000 0.000 0.230 33 L C 2.554 179.450 176.870 0.044 0.000 1.141 33 L CA 0.002 54.864 54.840 0.037 0.000 0.877 33 L CB -0.275 41.819 42.059 0.057 0.000 1.009 33 L HN -0.010 nan 8.230 nan 0.000 0.447 34 K N 0.918 121.345 120.400 0.044 0.000 1.978 34 K HA -0.216 4.104 4.320 -0.000 0.000 0.214 34 K C 2.204 178.821 176.600 0.027 0.000 1.049 34 K CA 2.360 58.669 56.287 0.036 0.000 0.939 34 K CB -0.226 32.291 32.500 0.029 0.000 0.721 34 K HN 0.377 nan 8.250 nan 0.000 0.441 35 T N -0.771 113.794 114.554 0.018 0.000 2.624 35 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 35 T C 2.188 176.893 174.700 0.009 0.000 1.041 35 T CA 2.209 64.315 62.100 0.011 0.000 1.159 35 T CB -0.653 68.217 68.868 0.003 0.000 0.863 35 T HN 0.183 nan 8.240 nan 0.000 0.434 36 S N 1.743 117.444 115.700 0.002 0.000 2.355 36 S HA 0.162 4.632 4.470 -0.000 0.000 0.222 36 S C 2.051 176.659 174.600 0.013 0.000 1.031 36 S CA 1.048 59.245 58.200 -0.005 0.000 0.993 36 S CB -0.584 62.601 63.200 -0.025 0.000 0.859 36 S HN 0.375 nan 8.310 nan 0.000 0.453 37 L N 1.579 122.819 121.223 0.028 0.000 2.275 37 L HA -0.059 4.281 4.340 -0.000 0.000 0.215 37 L C 2.559 179.459 176.870 0.051 0.000 1.119 37 L CA 0.784 55.654 54.840 0.050 0.000 0.790 37 L CB -0.386 41.711 42.059 0.064 0.000 0.919 37 L HN 0.232 nan 8.230 nan 0.000 0.443 38 E N -0.518 119.706 120.200 0.041 0.000 2.070 38 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 38 E C 2.305 178.933 176.600 0.046 0.000 1.004 38 E CA 1.733 58.158 56.400 0.041 0.000 0.805 38 E CB -0.290 29.429 29.700 0.031 0.000 0.744 38 E HN 0.370 nan 8.360 nan 0.000 0.451 39 S N 0.312 116.035 115.700 0.038 0.000 2.345 39 S HA -0.083 4.387 4.470 -0.000 0.000 0.220 39 S C 1.226 175.857 174.600 0.053 0.000 1.031 39 S CA 0.092 58.316 58.200 0.039 0.000 0.996 39 S CB -0.266 62.946 63.200 0.019 0.000 0.882 39 S HN 0.118 nan 8.310 nan 0.000 0.445 40 I N 2.484 123.086 120.570 0.054 0.000 2.906 40 I HA -0.035 4.135 4.170 -0.000 0.000 0.301 40 I C -0.274 175.893 176.117 0.083 0.000 1.221 40 I CA 0.597 61.941 61.300 0.073 0.000 1.435 40 I CB -0.046 38.008 38.000 0.090 0.000 1.345 40 I HN 0.307 nan 8.210 nan 0.000 0.558 41 I N 6.272 126.896 120.570 0.091 0.000 3.002 41 I HA 0.459 4.629 4.170 -0.000 0.000 0.310 41 I C -0.479 175.644 176.117 0.010 0.000 1.087 41 I CA -0.884 60.463 61.300 0.078 0.000 1.017 41 I CB 2.044 40.134 38.000 0.150 0.000 1.226 41 I HN 0.293 nan 8.210 nan 0.000 0.443 42 L N 1.620 122.741 121.223 -0.170 0.000 2.319 42 L HA 0.501 4.841 4.340 -0.000 0.000 0.267 42 L C 0.508 177.165 176.870 -0.355 0.000 1.011 42 L CA -0.167 54.439 54.840 -0.391 0.000 0.818 42 L CB 1.973 43.456 42.059 -0.960 0.000 1.316 42 L HN 0.728 nan 8.230 nan 0.000 0.432 43 T N -0.374 114.054 114.554 -0.209 0.000 3.087 43 T HA 0.119 4.469 4.350 -0.000 0.000 0.237 43 T C 0.241 174.950 174.700 0.016 0.000 0.990 43 T CA 0.227 62.311 62.100 -0.027 0.000 1.160 43 T CB 1.044 69.991 68.868 0.132 0.000 0.923 43 T HN 0.569 nan 8.240 nan 0.000 0.442 44 Q N -0.064 119.736 119.800 -0.001 0.000 2.702 44 Q HA 0.516 4.856 4.340 -0.000 0.000 0.289 44 Q C -2.543 173.362 176.000 -0.159 0.000 0.923 44 Q CA -0.546 55.282 55.803 0.043 0.000 0.787 44 Q CB 1.622 30.409 28.738 0.082 0.000 1.476 44 Q HN 0.134 nan 8.270 nan 0.000 0.402 45 V N 1.581 121.412 119.914 -0.139 0.000 2.841 45 V HA 0.609 4.729 4.120 -0.000 0.000 0.310 45 V C -1.108 174.815 176.094 -0.285 0.000 1.090 45 V CA -0.776 61.382 62.300 -0.236 0.000 0.930 45 V CB 2.179 33.969 31.823 -0.056 0.000 1.014 45 V HN 0.668 nan 8.190 nan 0.000 0.425 46 K N 2.264 122.456 120.400 -0.347 0.000 2.378 46 K HA 0.582 4.902 4.320 -0.000 0.000 0.252 46 K C -0.938 175.397 176.600 -0.442 0.000 0.931 46 K CA -0.653 55.385 56.287 -0.415 0.000 0.794 46 K CB 2.909 35.119 32.500 -0.484 0.000 1.181 46 K HN 0.790 nan 8.250 nan 0.000 0.425 47 E N 2.594 122.489 120.200 -0.507 0.000 2.204 47 E HA 0.436 4.786 4.350 -0.000 0.000 0.276 47 E C -1.387 174.882 176.600 -0.552 0.000 0.974 47 E CA -0.601 55.595 56.400 -0.339 0.000 0.815 47 E CB 0.766 30.364 29.700 -0.171 0.000 1.119 47 E HN 0.276 nan 8.360 nan 0.000 0.393 48 F N 1.730 121.703 119.950 0.039 0.000 2.565 48 F HA 0.301 4.828 4.527 -0.000 0.000 0.313 48 F C -0.331 175.518 175.800 0.082 0.000 1.091 48 F CA -1.090 56.959 58.000 0.081 0.000 0.915 48 F CB 1.905 40.977 39.000 0.120 0.000 1.208 48 F HN 0.238 nan 8.300 nan 0.000 0.453 49 Q N 3.432 123.396 119.800 0.275 0.000 2.278 49 Q HA 0.461 4.801 4.340 -0.000 0.000 0.257 49 Q C -0.417 175.662 176.000 0.132 0.000 0.928 49 Q CA -0.231 55.664 55.803 0.154 0.000 0.932 49 Q CB 2.132 30.925 28.738 0.091 0.000 1.221 49 Q HN 0.642 nan 8.270 nan 0.000 0.434 50 I N 2.540 123.154 120.570 0.074 0.000 2.256 50 I HA 0.093 4.263 4.170 -0.000 0.000 0.294 50 I C 0.473 176.557 176.117 -0.055 0.000 1.127 50 I CA -0.429 60.869 61.300 -0.003 0.000 1.247 50 I CB 0.105 38.122 38.000 0.029 0.000 1.460 50 I HN 0.308 nan 8.210 nan 0.000 0.511 51 N N 6.202 124.832 118.700 -0.116 0.000 2.408 51 N HA 0.140 4.880 4.740 -0.000 0.000 0.257 51 N C -0.514 174.942 175.510 -0.091 0.000 1.064 51 N CA -0.159 52.841 53.050 -0.083 0.000 0.952 51 N CB 1.064 39.506 38.487 -0.075 0.000 1.093 51 N HN 0.344 nan 8.380 nan 0.000 0.490 52 K N 1.479 121.847 120.400 -0.055 0.000 2.211 52 K HA 0.420 4.740 4.320 -0.000 0.000 0.237 52 K C 0.869 177.450 176.600 -0.031 0.000 1.002 52 K CA -0.379 55.882 56.287 -0.044 0.000 0.885 52 K CB 0.476 32.958 32.500 -0.032 0.000 1.136 52 K HN 0.346 nan 8.250 nan 0.000 0.448 53 T N 0.992 115.531 114.554 -0.025 0.000 2.977 53 T HA -0.063 4.287 4.350 -0.000 0.000 0.271 53 T C 0.663 175.354 174.700 -0.014 0.000 1.105 53 T CA 1.030 63.120 62.100 -0.017 0.000 1.116 53 T CB -0.322 68.538 68.868 -0.014 0.000 0.878 53 T HN 0.478 nan 8.240 nan 0.000 0.509 54 N N 1.649 120.340 118.700 -0.014 0.000 2.627 54 N HA -0.015 4.725 4.740 -0.000 0.000 0.196 54 N C 0.501 176.005 175.510 -0.010 0.000 1.268 54 N CA 0.356 53.399 53.050 -0.011 0.000 0.904 54 N CB -0.168 38.312 38.487 -0.011 0.000 1.016 54 N HN 0.500 nan 8.380 nan 0.000 0.448 55 K N 0.026 120.420 120.400 -0.011 0.000 3.048 55 K HA -0.228 4.092 4.320 -0.000 0.000 0.274 55 K C -0.158 176.437 176.600 -0.008 0.000 1.098 55 K CA 0.918 57.200 56.287 -0.009 0.000 0.807 55 K CB -1.150 31.346 32.500 -0.006 0.000 1.217 55 K HN 0.537 nan 8.250 nan 0.000 0.477 56 K N -0.100 120.294 120.400 -0.010 0.000 2.156 56 K HA 0.576 4.896 4.320 -0.000 0.000 0.271 56 K C -0.430 176.165 176.600 -0.008 0.000 0.995 56 K CA -0.299 55.983 56.287 -0.008 0.000 0.890 56 K CB 1.837 34.331 32.500 -0.009 0.000 1.073 56 K HN 0.071 nan 8.250 nan 0.000 0.454 57 A N 4.030 126.848 122.820 -0.004 0.000 2.280 57 A HA 0.242 4.562 4.320 -0.000 0.000 0.320 57 A C -0.711 176.873 177.584 0.001 0.000 1.366 57 A CA -0.676 51.361 52.037 -0.001 0.000 0.938 57 A CB 0.129 19.129 19.000 0.001 0.000 1.157 57 A HN 0.812 nan 8.150 nan 0.000 0.536 58 K N 2.529 122.931 120.400 0.003 0.000 2.521 58 K HA 0.401 4.721 4.320 -0.000 0.000 0.248 58 K C -0.166 176.445 176.600 0.019 0.000 0.978 58 K CA -0.131 56.159 56.287 0.005 0.000 0.947 58 K CB 0.866 33.366 32.500 -0.000 0.000 1.165 58 K HN 0.750 nan 8.250 nan 0.000 0.445 59 S N 2.026 117.738 115.700 0.020 0.000 2.651 59 S HA 0.896 5.366 4.470 -0.000 0.000 0.291 59 S C -0.475 174.138 174.600 0.021 0.000 1.141 59 S CA -0.688 57.535 58.200 0.039 0.000 1.027 59 S CB 1.934 65.154 63.200 0.034 0.000 1.043 59 S HN 0.559 nan 8.310 nan 0.000 0.530 60 A N 0.944 123.792 122.820 0.047 0.000 2.594 60 A HA 0.806 5.126 4.320 -0.000 0.000 0.291 60 A C -1.327 176.290 177.584 0.054 0.000 1.105 60 A CA -0.774 51.257 52.037 -0.009 0.000 0.694 60 A CB 1.480 20.429 19.000 -0.085 0.000 1.291 60 A HN 1.111 nan 8.150 nan 0.000 0.410 61 V N 0.837 120.746 119.914 -0.008 0.000 2.789 61 V HA 0.596 4.716 4.120 -0.000 0.000 0.311 61 V C -0.986 175.144 176.094 0.060 0.000 1.073 61 V CA -0.516 61.811 62.300 0.045 0.000 0.921 61 V CB 1.606 33.411 31.823 -0.030 0.000 1.009 61 V HN 1.088 nan 8.190 nan 0.000 0.426 62 L N 6.268 127.607 121.223 0.193 0.000 2.307 62 L HA 0.839 5.179 4.340 -0.000 0.000 0.284 62 L C -0.533 176.356 176.870 0.032 0.000 1.023 62 L CA 0.012 55.002 54.840 0.250 0.000 0.810 62 L CB 1.329 43.692 42.059 0.507 0.000 1.231 62 L HN 0.706 nan 8.230 nan 0.000 0.423 63 I N 1.909 122.455 120.570 -0.041 0.000 2.404 63 I HA 0.503 4.673 4.170 -0.000 0.000 0.293 63 I C -1.385 174.817 176.117 0.141 0.000 0.992 63 I CA -0.482 60.730 61.300 -0.148 0.000 1.149 63 I CB 1.452 39.200 38.000 -0.420 0.000 1.315 63 I HN 0.470 nan 8.210 nan 0.000 0.446 64 Y N 5.867 126.166 120.300 -0.001 0.000 2.477 64 Y HA 0.465 5.015 4.550 -0.000 0.000 0.349 64 Y C 0.173 176.101 175.900 0.046 0.000 0.977 64 Y CA -1.250 56.887 58.100 0.062 0.000 1.214 64 Y CB 0.991 39.492 38.460 0.069 0.000 1.124 64 Y HN 0.363 nan 8.280 nan 0.000 0.521 65 V N 4.766 124.853 119.914 0.288 0.000 2.498 65 V HA 0.045 4.165 4.120 -0.000 0.000 0.279 65 V C 0.452 176.700 176.094 0.256 0.000 1.048 65 V CA -0.744 61.700 62.300 0.239 0.000 0.967 65 V CB 0.362 32.367 31.823 0.303 0.000 0.988 65 V HN 0.665 nan 8.190 nan 0.000 0.473 66 H N 3.309 122.433 119.070 0.091 0.000 2.948 66 H HA -0.041 4.515 4.556 -0.000 0.000 0.351 66 H C 0.543 175.947 175.328 0.127 0.000 1.079 66 H CA -0.092 56.005 56.048 0.082 0.000 1.407 66 H CB 0.324 30.099 29.762 0.021 0.000 1.373 66 H HN 0.544 nan 8.280 nan 0.000 0.605 67 F N 2.218 122.075 119.950 -0.155 0.000 2.202 67 F HA -0.233 4.294 4.527 -0.000 0.000 0.301 67 F C 2.221 177.807 175.800 -0.357 0.000 1.082 67 F CA 1.431 59.273 58.000 -0.264 0.000 1.313 67 F CB 0.104 38.978 39.000 -0.210 0.000 1.024 67 F HN 0.619 nan 8.300 nan 0.000 0.495 68 Q N -0.590 118.783 119.800 -0.711 0.000 2.096 68 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 68 Q C 2.015 177.913 176.000 -0.170 0.000 0.982 68 Q CA 1.804 57.397 55.803 -0.350 0.000 0.850 68 Q CB -0.752 27.803 28.738 -0.305 0.000 0.901 68 Q HN 0.292 nan 8.270 nan 0.000 0.422 69 S N 0.103 115.727 115.700 -0.127 0.000 2.634 69 S HA 0.032 4.502 4.470 -0.000 0.000 0.221 69 S C 1.067 175.640 174.600 -0.044 0.000 0.952 69 S CA -0.374 57.800 58.200 -0.043 0.000 0.930 69 S CB -0.144 63.071 63.200 0.024 0.000 0.780 69 S HN 0.325 nan 8.310 nan 0.000 0.498 70 Y N 3.005 123.136 120.300 -0.282 0.000 2.224 70 Y HA -0.083 4.467 4.550 -0.000 0.000 0.289 70 Y C 2.273 178.030 175.900 -0.237 0.000 1.146 70 Y CA 1.357 59.260 58.100 -0.329 0.000 1.182 70 Y CB -0.054 37.970 38.460 -0.727 0.000 0.983 70 Y HN 0.073 nan 8.280 nan 0.000 0.524 71 R N 0.027 120.418 120.500 -0.183 0.000 2.088 71 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 71 R C 2.327 178.509 176.300 -0.196 0.000 1.136 71 R CA 1.846 57.836 56.100 -0.184 0.000 0.926 71 R CB -1.312 28.930 30.300 -0.097 0.000 0.837 71 R HN 0.332 nan 8.270 nan 0.000 0.429 72 V N 2.049 121.883 119.914 -0.133 0.000 2.282 72 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 72 V C 2.524 178.530 176.094 -0.147 0.000 1.057 72 V CA 1.944 64.178 62.300 -0.110 0.000 1.032 72 V CB -0.895 30.892 31.823 -0.061 0.000 0.645 72 V HN 0.250 nan 8.190 nan 0.000 0.447 73 L N -0.033 121.093 121.223 -0.163 0.000 2.081 73 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 73 L C 2.140 178.832 176.870 -0.296 0.000 1.080 73 L CA 1.969 56.694 54.840 -0.191 0.000 0.754 73 L CB -0.606 41.378 42.059 -0.125 0.000 0.893 73 L HN 0.281 nan 8.230 nan 0.000 0.433 74 L N -0.796 120.210 121.223 -0.361 0.000 2.240 74 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 74 L C 2.624 179.355 176.870 -0.231 0.000 1.106 74 L CA 0.917 55.554 54.840 -0.337 0.000 0.793 74 L CB -0.787 41.024 42.059 -0.414 0.000 0.927 74 L HN 0.487 nan 8.230 nan 0.000 0.446 75 S N 0.582 116.166 115.700 -0.194 0.000 2.382 75 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 75 S C 1.729 176.248 174.600 -0.135 0.000 1.027 75 S CA 1.061 59.177 58.200 -0.140 0.000 0.991 75 S CB -0.198 62.937 63.200 -0.110 0.000 0.823 75 S HN 0.359 nan 8.310 nan 0.000 0.469 76 A N 0.017 122.743 122.820 -0.158 0.000 2.508 76 A HA 0.845 5.165 4.320 -0.000 0.000 0.250 76 A C 1.957 179.411 177.584 -0.217 0.000 1.208 76 A CA 0.610 52.554 52.037 -0.155 0.000 0.960 76 A CB -0.572 18.356 19.000 -0.120 0.000 1.099 76 A HN 0.759 nan 8.150 nan 0.000 0.542 77 A N 1.406 124.061 122.820 -0.276 0.000 1.935 77 A HA -0.339 3.981 4.320 -0.000 0.000 0.224 77 A C 2.211 179.579 177.584 -0.360 0.000 1.324 77 A CA 2.278 54.085 52.037 -0.383 0.000 0.686 77 A CB -0.677 18.123 19.000 -0.334 0.000 0.837 77 A HN 0.598 nan 8.150 nan 0.000 0.481 78 R N -0.756 119.576 120.500 -0.280 0.000 2.127 78 R HA -0.194 4.146 4.340 -0.000 0.000 0.228 78 R C 2.350 178.492 176.300 -0.263 0.000 1.125 78 R CA 2.104 58.031 56.100 -0.288 0.000 0.904 78 R CB -0.477 29.695 30.300 -0.213 0.000 0.831 78 R HN 0.630 nan 8.270 nan 0.000 0.431 79 K N 0.744 121.024 120.400 -0.200 0.000 2.113 79 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 79 K C 2.215 178.720 176.600 -0.158 0.000 1.047 79 K CA 1.170 57.356 56.287 -0.168 0.000 0.928 79 K CB -0.293 32.120 32.500 -0.144 0.000 0.716 79 K HN 0.222 nan 8.250 nan 0.000 0.446 80 L N 1.212 122.330 121.223 -0.175 0.000 1.989 80 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 80 L C 2.266 179.106 176.870 -0.050 0.000 1.071 80 L CA 1.516 56.284 54.840 -0.120 0.000 0.749 80 L CB -0.218 41.715 42.059 -0.210 0.000 0.890 80 L HN 0.218 nan 8.230 nan 0.000 0.431 81 I N -0.108 120.385 120.570 -0.128 0.000 2.335 81 I HA -0.347 3.822 4.170 -0.000 0.000 0.251 81 I C 2.421 178.551 176.117 0.022 0.000 1.129 81 I CA 1.308 62.632 61.300 0.040 0.000 1.402 81 I CB -0.332 37.654 38.000 -0.022 0.000 1.069 81 I HN 0.309 nan 8.210 nan 0.000 0.424 82 I N 0.612 121.138 120.570 -0.072 0.000 2.127 82 I HA -0.259 3.911 4.170 -0.000 0.000 0.241 82 I C 2.568 178.679 176.117 -0.010 0.000 1.075 82 I CA 1.384 62.657 61.300 -0.045 0.000 1.334 82 I CB -0.576 37.371 38.000 -0.088 0.000 1.040 82 I HN 0.210 nan 8.210 nan 0.000 0.405 83 E N 0.986 121.169 120.200 -0.029 0.000 2.106 83 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 83 E C 2.372 179.003 176.600 0.052 0.000 0.984 83 E CA 1.036 57.432 56.400 -0.007 0.000 0.806 83 E CB -0.344 29.323 29.700 -0.055 0.000 0.750 83 E HN 0.528 nan 8.360 nan 0.000 0.458 84 L N 0.886 122.159 121.223 0.083 0.000 2.141 84 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 84 L C 2.252 179.168 176.870 0.078 0.000 1.094 84 L CA 1.067 55.971 54.840 0.106 0.000 0.763 84 L CB -0.245 41.920 42.059 0.177 0.000 0.908 84 L HN 0.125 nan 8.230 nan 0.000 0.437 85 E N -0.070 120.175 120.200 0.075 0.000 2.158 85 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 85 E C 2.067 178.693 176.600 0.043 0.000 0.982 85 E CA 0.656 57.090 56.400 0.056 0.000 0.823 85 E CB 0.134 29.880 29.700 0.076 0.000 0.766 85 E HN 0.460 nan 8.360 nan 0.000 0.468 86 K N 1.084 121.510 120.400 0.043 0.000 2.057 86 K HA -0.061 4.258 4.320 -0.000 0.000 0.206 86 K C 1.813 178.437 176.600 0.039 0.000 1.050 86 K CA 0.880 57.189 56.287 0.036 0.000 0.935 86 K CB 0.037 32.557 32.500 0.033 0.000 0.715 86 K HN -0.070 nan 8.250 nan 0.000 0.439 87 K N 0.346 120.775 120.400 0.048 0.000 2.487 87 K HA 0.081 4.401 4.320 -0.000 0.000 0.192 87 K C 1.095 177.717 176.600 0.038 0.000 1.027 87 K CA 0.407 56.723 56.287 0.049 0.000 1.054 87 K CB 0.377 32.917 32.500 0.067 0.000 0.824 87 K HN 0.095 nan 8.250 nan 0.000 0.510 88 L N -0.467 120.775 121.223 0.031 0.000 3.327 88 L HA 0.117 4.457 4.340 -0.000 0.000 0.299 88 L C -0.417 176.460 176.870 0.011 0.000 1.201 88 L CA -0.101 54.751 54.840 0.019 0.000 1.059 88 L CB 0.542 42.612 42.059 0.017 0.000 1.488 88 L HN -0.035 nan 8.230 nan 0.000 0.609 89 K N 1.544 121.952 120.400 0.014 0.000 3.177 89 K HA -0.234 4.086 4.320 -0.000 0.000 0.266 89 K C -0.323 176.277 176.600 -0.000 0.000 0.937 89 K CA 0.734 57.026 56.287 0.009 0.000 0.702 89 K CB -1.273 31.232 32.500 0.008 0.000 1.365 89 K HN 0.448 nan 8.250 nan 0.000 0.466 90 Q N -0.429 119.367 119.800 -0.006 0.000 2.482 90 Q HA 0.440 4.780 4.340 -0.000 0.000 0.286 90 Q C -0.475 175.494 176.000 -0.052 0.000 1.007 90 Q CA -0.986 54.801 55.803 -0.026 0.000 0.801 90 Q CB 1.881 30.604 28.738 -0.025 0.000 1.455 90 Q HN 0.186 nan 8.270 nan 0.000 0.398 91 I N 1.722 122.229 120.570 -0.105 0.000 2.556 91 I HA 0.160 4.330 4.170 -0.000 0.000 0.284 91 I C -0.287 175.624 176.117 -0.343 0.000 1.114 91 I CA -0.378 60.786 61.300 -0.226 0.000 1.418 91 I CB 0.448 38.267 38.000 -0.301 0.000 1.394 91 I HN 0.161 nan 8.210 nan 0.000 0.552 92 V N 6.881 126.618 119.914 -0.295 0.000 2.459 92 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 92 V C -0.544 175.529 176.094 -0.034 0.000 1.029 92 V CA -0.584 61.621 62.300 -0.158 0.000 0.874 92 V CB 1.379 33.269 31.823 0.113 0.000 0.985 92 V HN 0.347 nan 8.190 nan 0.000 0.438 93 F N 3.824 123.922 119.950 0.247 0.000 2.547 93 F HA 0.715 5.242 4.527 -0.000 0.000 0.316 93 F C -0.609 175.376 175.800 0.309 0.000 1.121 93 F CA -1.620 56.586 58.000 0.343 0.000 0.911 93 F CB 1.785 40.929 39.000 0.240 0.000 1.179 93 F HN 0.268 nan 8.300 nan 0.000 0.443 94 F N 1.200 121.382 119.950 0.388 0.000 2.436 94 F HA 0.699 5.226 4.527 -0.000 0.000 0.340 94 F C 0.512 176.493 175.800 0.302 0.000 1.113 94 F CA -0.705 57.472 58.000 0.296 0.000 1.022 94 F CB 1.914 41.033 39.000 0.200 0.000 1.128 94 F HN 0.296 nan 8.300 nan 0.000 0.466 95 T N 1.210 116.050 114.554 0.477 0.000 2.858 95 T HA 0.826 5.176 4.350 -0.000 0.000 0.285 95 T C -0.680 174.209 174.700 0.316 0.000 1.052 95 T CA -0.750 61.565 62.100 0.359 0.000 1.009 95 T CB 1.872 70.874 68.868 0.224 0.000 1.241 95 T HN 0.637 nan 8.240 nan 0.000 0.542 96 A N 0.844 123.751 122.820 0.146 0.000 2.306 96 A HA 0.656 4.976 4.320 -0.000 0.000 0.330 96 A C -0.286 177.299 177.584 0.002 0.000 1.146 96 A CA -0.533 51.520 52.037 0.027 0.000 0.827 96 A CB 0.806 19.549 19.000 -0.429 0.000 1.178 96 A HN 0.583 nan 8.150 nan 0.000 0.490 97 Q N 1.847 121.708 119.800 0.101 0.000 2.452 97 Q HA 0.183 4.523 4.340 -0.000 0.000 0.230 97 Q C -0.473 175.516 176.000 -0.019 0.000 1.180 97 Q CA 0.330 56.133 55.803 -0.000 0.000 0.914 97 Q CB -0.121 28.693 28.738 0.127 0.000 1.408 97 Q HN 0.547 nan 8.270 nan 0.000 0.520 98 R N 3.175 123.609 120.500 -0.110 0.000 2.312 98 R HA 0.361 4.701 4.340 -0.000 0.000 0.311 98 R C -0.432 175.795 176.300 -0.123 0.000 1.004 98 R CA -0.576 55.442 56.100 -0.137 0.000 0.902 98 R CB 0.999 31.233 30.300 -0.110 0.000 1.073 98 R HN 0.376 nan 8.270 nan 0.000 0.457 99 K N 3.943 124.258 120.400 -0.142 0.000 2.235 99 K HA 0.364 4.684 4.320 -0.000 0.000 0.266 99 K C -0.463 176.066 176.600 -0.118 0.000 0.980 99 K CA -0.502 55.721 56.287 -0.108 0.000 0.849 99 K CB 0.867 33.307 32.500 -0.100 0.000 1.098 99 K HN 0.517 nan 8.250 nan 0.000 0.445 100 I N 3.465 123.972 120.570 -0.104 0.000 2.440 100 I HA 0.181 4.351 4.170 -0.000 0.000 0.294 100 I C 0.490 176.547 176.117 -0.099 0.000 0.995 100 I CA -0.724 60.504 61.300 -0.119 0.000 1.306 100 I CB 1.321 39.232 38.000 -0.148 0.000 1.407 100 I HN 0.535 nan 8.210 nan 0.000 0.501 101 E N 3.471 123.607 120.200 -0.106 0.000 2.250 101 E HA 0.306 4.656 4.350 -0.000 0.000 0.269 101 E C -0.393 176.150 176.600 -0.095 0.000 1.018 101 E CA -0.372 55.974 56.400 -0.090 0.000 0.873 101 E CB 1.868 31.508 29.700 -0.099 0.000 1.134 101 E HN 0.661 nan 8.360 nan 0.000 0.403 102 S N 0.680 116.336 115.700 -0.074 0.000 2.632 102 S HA 0.264 4.734 4.470 -0.000 0.000 0.271 102 S C 0.832 175.342 174.600 -0.150 0.000 1.260 102 S CA -0.549 57.609 58.200 -0.070 0.000 1.010 102 S CB 1.721 64.912 63.200 -0.015 0.000 0.965 102 S HN 0.352 nan 8.310 nan 0.000 0.534 103 K N 0.690 120.961 120.400 -0.215 0.000 2.029 103 K HA 0.055 4.375 4.320 -0.000 0.000 0.205 103 K C 1.386 177.592 176.600 -0.657 0.000 1.042 103 K CA 1.012 56.935 56.287 -0.607 0.000 0.949 103 K CB -0.088 31.684 32.500 -1.213 0.000 0.740 103 K HN 0.774 nan 8.250 nan 0.000 0.442 104 W N 0.999 122.284 121.300 -0.026 0.000 3.114 104 W HA 0.098 4.758 4.660 -0.000 0.000 0.279 104 W C 0.974 177.476 176.519 -0.029 0.000 1.277 104 W CA 0.123 57.453 57.345 -0.025 0.000 1.630 104 W CB 0.247 29.694 29.460 -0.021 0.000 1.087 104 W HN -0.223 nan 8.180 nan 0.000 0.637 105 V N 1.186 121.177 119.914 0.128 0.000 3.413 105 V HA -0.007 4.113 4.120 -0.000 0.000 0.344 105 V C 0.730 176.820 176.094 -0.006 0.000 1.225 105 V CA 0.266 62.602 62.300 0.060 0.000 1.324 105 V CB -1.655 30.196 31.823 0.046 0.000 1.161 105 V HN -0.069 nan 8.190 nan 0.000 0.432 106 K N 2.082 122.471 120.400 -0.018 0.000 2.414 106 K HA 0.103 4.423 4.320 -0.000 0.000 0.272 106 K C 1.097 177.651 176.600 -0.076 0.000 0.993 106 K CA 0.514 56.775 56.287 -0.043 0.000 0.964 106 K CB 0.522 32.999 32.500 -0.038 0.000 0.925 106 K HN 0.677 nan 8.250 nan 0.000 0.487 107 E N 0.671 120.774 120.200 -0.163 0.000 2.576 107 E HA 0.007 4.357 4.350 -0.000 0.000 0.214 107 E C -0.290 176.140 176.600 -0.284 0.000 0.859 107 E CA -0.233 56.016 56.400 -0.252 0.000 1.399 107 E CB 0.253 29.741 29.700 -0.353 0.000 1.374 107 E HN 0.499 nan 8.360 nan 0.000 0.718 108 H N 2.391 121.451 119.070 -0.017 0.000 2.908 108 H HA 0.256 4.812 4.556 -0.000 0.000 0.269 108 H C 0.169 175.485 175.328 -0.019 0.000 1.303 108 H CA -0.260 55.778 56.048 -0.018 0.000 1.341 108 H CB 1.278 31.026 29.762 -0.023 0.000 1.519 108 H HN -0.003 nan 8.280 nan 0.000 0.505 109 K N 1.382 121.817 120.400 0.059 0.000 2.127 109 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 109 K C 1.473 178.092 176.600 0.033 0.000 1.050 109 K CA 1.780 58.086 56.287 0.031 0.000 0.929 109 K CB -0.076 32.435 32.500 0.018 0.000 0.715 109 K HN 0.456 nan 8.250 nan 0.000 0.457 110 S N 0.349 116.074 115.700 0.043 0.000 2.596 110 S HA 0.190 4.660 4.470 -0.000 0.000 0.248 110 S C -0.287 174.322 174.600 0.015 0.000 1.162 110 S CA -0.644 57.569 58.200 0.021 0.000 1.185 110 S CB 0.033 63.241 63.200 0.012 0.000 0.833 110 S HN -0.001 nan 8.310 nan 0.000 0.472 111 Q N 1.664 121.483 119.800 0.031 0.000 2.263 111 Q HA 0.319 4.659 4.340 -0.000 0.000 0.266 111 Q C -1.290 174.709 176.000 -0.000 0.000 1.002 111 Q CA -0.061 55.748 55.803 0.010 0.000 0.790 111 Q CB 2.225 30.982 28.738 0.031 0.000 1.272 111 Q HN 0.694 nan 8.270 nan 0.000 0.435 112 Q N 2.036 121.818 119.800 -0.030 0.000 2.230 112 Q HA 0.344 4.684 4.340 -0.000 0.000 0.253 112 Q C -0.415 175.546 176.000 -0.065 0.000 0.919 112 Q CA -0.535 55.240 55.803 -0.047 0.000 0.908 112 Q CB 1.343 30.050 28.738 -0.053 0.000 1.245 112 Q HN 0.449 nan 8.270 nan 0.000 0.437 113 R N 5.900 126.352 120.500 -0.081 0.000 2.325 113 R HA 0.229 4.569 4.340 -0.000 0.000 0.323 113 R C -2.081 174.143 176.300 -0.127 0.000 1.177 113 R CA -1.315 54.724 56.100 -0.103 0.000 1.018 113 R CB 0.264 30.492 30.300 -0.121 0.000 1.070 113 R HN 0.455 nan 8.270 nan 0.000 0.495 114 P HA -0.023 nan 4.420 nan 0.000 0.263 114 P C -0.112 177.071 177.300 -0.196 0.000 1.195 114 P CA -0.023 62.989 63.100 -0.145 0.000 0.762 114 P CB 0.895 32.518 31.700 -0.129 0.000 0.799 115 R N 2.955 123.306 120.500 -0.248 0.000 2.185 115 R HA -0.180 4.160 4.340 -0.000 0.000 0.247 115 R C 2.261 178.298 176.300 -0.437 0.000 1.159 115 R CA 2.258 58.116 56.100 -0.403 0.000 0.988 115 R CB -0.605 29.384 30.300 -0.519 0.000 0.871 115 R HN 0.613 nan 8.270 nan 0.000 0.458 116 S N 0.623 116.152 115.700 -0.285 0.000 2.407 116 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 116 S C 0.901 175.404 174.600 -0.161 0.000 1.036 116 S CA 1.347 59.432 58.200 -0.192 0.000 1.013 116 S CB -0.287 62.824 63.200 -0.147 0.000 0.820 116 S HN 0.392 nan 8.310 nan 0.000 0.476 117 R N 0.363 120.756 120.500 -0.179 0.000 3.135 117 R HA 0.514 4.854 4.340 -0.000 0.000 0.343 117 R C -1.028 175.190 176.300 -0.137 0.000 1.227 117 R CA -0.344 55.664 56.100 -0.154 0.000 1.227 117 R CB -1.198 29.001 30.300 -0.169 0.000 1.436 117 R HN 0.238 nan 8.270 nan 0.000 0.595 118 C N 0.663 119.894 119.300 -0.115 0.000 2.399 118 C HA 0.277 4.737 4.460 -0.000 0.000 0.348 118 C C 2.021 176.984 174.990 -0.046 0.000 1.183 118 C CA -0.770 58.191 59.018 -0.094 0.000 2.023 118 C CB 1.405 29.084 27.740 -0.102 0.000 2.361 118 C HN 0.628 nan 8.230 nan 0.000 0.521 119 L N 2.221 123.383 121.223 -0.101 0.000 2.042 119 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 119 L C 2.379 179.206 176.870 -0.071 0.000 1.076 119 L CA 2.261 56.988 54.840 -0.188 0.000 0.749 119 L CB -0.943 40.974 42.059 -0.237 0.000 0.893 119 L HN 0.919 nan 8.230 nan 0.000 0.432 120 T N -1.219 113.375 114.554 0.066 0.000 2.652 120 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 120 T C 1.703 176.455 174.700 0.087 0.000 1.039 120 T CA 2.162 64.322 62.100 0.098 0.000 1.153 120 T CB -0.503 68.437 68.868 0.119 0.000 0.863 120 T HN 0.350 nan 8.240 nan 0.000 0.428 121 Y N 0.666 120.968 120.300 0.003 0.000 2.293 121 Y HA -0.006 4.544 4.550 -0.000 0.000 0.291 121 Y C 2.455 178.370 175.900 0.025 0.000 1.137 121 Y CA -0.062 58.048 58.100 0.018 0.000 1.202 121 Y CB -0.874 37.580 38.460 -0.010 0.000 0.990 121 Y HN 0.024 nan 8.280 nan 0.000 0.537 122 V N -1.374 118.621 119.914 0.136 0.000 2.255 122 V HA -0.271 3.849 4.120 -0.000 0.000 0.243 122 V C 1.965 178.160 176.094 0.168 0.000 1.038 122 V CA 1.555 63.902 62.300 0.077 0.000 1.008 122 V CB -0.752 31.048 31.823 -0.038 0.000 0.645 122 V HN 0.260 nan 8.190 nan 0.000 0.449 123 Y N 0.750 121.040 120.300 -0.017 0.000 2.256 123 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 123 Y C 2.502 178.417 175.900 0.026 0.000 1.155 123 Y CA 0.960 59.015 58.100 -0.075 0.000 1.203 123 Y CB -0.725 37.654 38.460 -0.136 0.000 0.980 123 Y HN 0.389 nan 8.280 nan 0.000 0.530 124 D N -0.737 119.793 120.400 0.217 0.000 2.269 124 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 124 D C 2.190 178.590 176.300 0.167 0.000 0.963 124 D CA 0.862 54.969 54.000 0.178 0.000 0.864 124 D CB -0.049 40.785 40.800 0.057 0.000 0.936 124 D HN 0.287 nan 8.370 nan 0.000 0.505 125 A N 1.308 124.225 122.820 0.163 0.000 1.845 125 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 125 A C 2.373 180.058 177.584 0.169 0.000 1.195 125 A CA 0.902 53.029 52.037 0.150 0.000 0.616 125 A CB -0.883 18.193 19.000 0.127 0.000 0.832 125 A HN 0.205 nan 8.150 nan 0.000 0.443 126 L N -0.697 120.644 121.223 0.197 0.000 2.034 126 L HA -0.289 4.051 4.340 -0.000 0.000 0.217 126 L C 2.636 179.613 176.870 0.178 0.000 1.077 126 L CA 1.611 56.578 54.840 0.211 0.000 0.769 126 L CB -0.960 41.252 42.059 0.255 0.000 0.890 126 L HN 0.374 nan 8.230 nan 0.000 0.435 127 L N -0.349 120.977 121.223 0.172 0.000 2.042 127 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 127 L C 2.477 179.346 176.870 -0.001 0.000 1.076 127 L CA 1.368 56.166 54.840 -0.069 0.000 0.749 127 L CB -0.559 41.365 42.059 -0.226 0.000 0.893 127 L HN 0.378 nan 8.230 nan 0.000 0.432 128 D N -0.238 120.198 120.400 0.060 0.000 2.097 128 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 128 D C 1.684 178.040 176.300 0.093 0.000 0.989 128 D CA 1.361 55.406 54.000 0.075 0.000 0.827 128 D CB -0.224 40.639 40.800 0.105 0.000 0.966 128 D HN 0.356 nan 8.370 nan 0.000 0.456 129 D N 0.978 121.458 120.400 0.133 0.000 2.116 129 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 129 D C 2.447 178.815 176.300 0.113 0.000 0.998 129 D CA 0.556 54.659 54.000 0.172 0.000 0.836 129 D CB -0.351 40.585 40.800 0.227 0.000 0.951 129 D HN 0.261 nan 8.370 nan 0.000 0.449 130 L N 0.496 121.709 121.223 -0.018 0.000 1.948 130 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 130 L C 2.559 179.321 176.870 -0.179 0.000 1.074 130 L CA 0.967 55.634 54.840 -0.289 0.000 0.753 130 L CB -1.062 40.692 42.059 -0.509 0.000 0.888 130 L HN 0.037 nan 8.230 nan 0.000 0.432 131 L N -0.567 120.592 121.223 -0.107 0.000 2.651 131 L HA -0.179 4.161 4.340 -0.000 0.000 0.236 131 L C 2.239 179.217 176.870 0.181 0.000 1.173 131 L CA -0.152 54.694 54.840 0.010 0.000 0.843 131 L CB -0.899 41.172 42.059 0.019 0.000 0.964 131 L HN 0.194 nan 8.230 nan 0.000 0.454 132 L N 0.675 121.990 121.223 0.154 0.000 2.645 132 L HA -0.323 4.017 4.340 -0.000 0.000 0.241 132 L C -0.204 176.718 176.870 0.087 0.000 2.000 132 L CA 2.996 57.917 54.840 0.136 0.000 0.772 132 L CB -2.207 39.950 42.059 0.163 0.000 1.505 132 L HN 0.208 nan 8.230 nan 0.000 0.393 133 P HA -0.164 nan 4.420 nan 0.000 0.222 133 P C 0.073 177.384 177.300 0.018 0.000 1.154 133 P CA 2.158 65.225 63.100 -0.055 0.000 0.874 133 P CB -0.047 31.521 31.700 -0.221 0.000 0.787 134 S N -2.281 113.479 115.700 0.099 0.000 2.557 134 S HA 0.417 4.887 4.470 -0.000 0.000 0.291 134 S C -0.484 174.163 174.600 0.078 0.000 1.116 134 S CA -0.645 57.606 58.200 0.084 0.000 0.992 134 S CB 0.733 64.002 63.200 0.116 0.000 1.028 134 S HN -0.199 nan 8.310 nan 0.000 0.484 135 T N 5.541 120.128 114.554 0.054 0.000 2.882 135 T HA 0.404 4.754 4.350 -0.000 0.000 0.287 135 T C 0.467 175.193 174.700 0.043 0.000 0.992 135 T CA -0.624 61.505 62.100 0.048 0.000 1.076 135 T CB 0.427 69.318 68.868 0.039 0.000 0.961 135 T HN 0.696 nan 8.240 nan 0.000 0.490 136 L N 1.379 122.623 121.223 0.033 0.000 2.492 136 L HA 0.308 4.648 4.340 -0.000 0.000 0.280 136 L C 0.874 177.752 176.870 0.012 0.000 1.240 136 L CA -0.289 54.561 54.840 0.017 0.000 0.831 136 L CB 0.089 42.145 42.059 -0.006 0.000 1.100 136 L HN 0.616 nan 8.230 nan 0.000 0.505 137 I N 0.032 120.605 120.570 0.005 0.000 2.729 137 I HA 0.207 4.377 4.170 -0.000 0.000 0.256 137 I C 1.165 177.278 176.117 -0.006 0.000 1.115 137 I CA 0.740 62.045 61.300 0.009 0.000 1.446 137 I CB 0.404 38.417 38.000 0.021 0.000 1.176 137 I HN 0.849 nan 8.210 nan 0.000 0.446 138 G N 1.344 110.129 108.800 -0.025 0.000 2.617 138 G HA2 0.486 4.446 3.960 -0.000 0.000 0.306 138 G HA3 0.486 4.446 3.960 -0.000 0.000 0.306 138 G C -1.306 173.552 174.900 -0.071 0.000 1.360 138 G CA -0.321 44.755 45.100 -0.040 0.000 0.983 138 G HN -0.103 nan 8.290 nan 0.000 0.496 139 K N 1.416 121.769 120.400 -0.078 0.000 2.378 139 K HA 0.704 5.024 4.320 -0.000 0.000 0.252 139 K C -0.572 175.947 176.600 -0.135 0.000 0.931 139 K CA -0.786 55.438 56.287 -0.105 0.000 0.794 139 K CB 1.740 34.193 32.500 -0.077 0.000 1.181 139 K HN 0.588 nan 8.250 nan 0.000 0.425 140 R N 3.237 123.627 120.500 -0.184 0.000 2.739 140 R HA 0.543 4.883 4.340 -0.000 0.000 0.271 140 R C -0.879 175.212 176.300 -0.348 0.000 1.010 140 R CA -0.864 55.107 56.100 -0.215 0.000 0.897 140 R CB 1.663 31.882 30.300 -0.136 0.000 1.236 140 R HN 0.501 nan 8.270 nan 0.000 0.466 141 I N 0.925 121.294 120.570 -0.335 0.000 2.646 141 I HA 0.544 4.714 4.170 -0.000 0.000 0.299 141 I C -0.456 175.544 176.117 -0.194 0.000 1.036 141 I CA -0.965 60.106 61.300 -0.380 0.000 1.074 141 I CB 2.346 40.092 38.000 -0.424 0.000 1.258 141 I HN 0.443 nan 8.210 nan 0.000 0.430 142 R N 3.767 124.175 120.500 -0.153 0.000 2.744 142 R HA 0.835 5.175 4.340 -0.000 0.000 0.279 142 R C -1.664 174.488 176.300 -0.246 0.000 0.977 142 R CA -0.505 55.514 56.100 -0.136 0.000 0.906 142 R CB 2.110 32.391 30.300 -0.031 0.000 1.197 142 R HN 0.738 nan 8.270 nan 0.000 0.463 143 A N 3.899 126.586 122.820 -0.220 0.000 2.293 143 A HA 0.483 4.803 4.320 -0.000 0.000 0.312 143 A C -0.663 176.767 177.584 -0.256 0.000 1.309 143 A CA -0.733 51.154 52.037 -0.249 0.000 0.839 143 A CB 0.777 19.689 19.000 -0.147 0.000 1.155 143 A HN 0.677 nan 8.150 nan 0.000 0.501 144 R N 1.725 121.978 120.500 -0.411 0.000 2.827 144 R HA 0.290 4.630 4.340 -0.000 0.000 0.269 144 R C 1.223 177.443 176.300 -0.134 0.000 1.048 144 R CA -0.470 55.478 56.100 -0.254 0.000 1.173 144 R CB -0.124 30.000 30.300 -0.295 0.000 1.070 144 R HN 0.727 nan 8.270 nan 0.000 0.498 145 L N 1.467 122.655 121.223 -0.059 0.000 1.941 145 L HA -0.341 3.999 4.340 -0.000 0.000 0.224 145 L C 1.899 178.745 176.870 -0.039 0.000 1.081 145 L CA 2.148 56.965 54.840 -0.038 0.000 0.784 145 L CB -0.916 41.136 42.059 -0.012 0.000 0.894 145 L HN 0.796 nan 8.230 nan 0.000 0.436 146 D N 0.072 120.459 120.400 -0.022 0.000 2.421 146 D HA -0.257 4.383 4.640 -0.000 0.000 0.195 146 D C 1.373 177.654 176.300 -0.032 0.000 1.022 146 D CA 2.097 56.088 54.000 -0.015 0.000 0.871 146 D CB -0.529 40.273 40.800 0.003 0.000 1.026 146 D HN 0.535 nan 8.370 nan 0.000 0.462 147 G N -0.674 108.093 108.800 -0.055 0.000 4.726 147 G HA2 0.056 4.016 3.960 -0.000 0.000 0.222 147 G HA3 0.056 4.016 3.960 -0.000 0.000 0.222 147 G C 0.033 174.877 174.900 -0.093 0.000 0.744 147 G CA 0.249 45.309 45.100 -0.066 0.000 1.166 147 G HN 0.517 nan 8.290 nan 0.000 0.755 148 T N 0.716 115.175 114.554 -0.159 0.000 2.828 148 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 148 T C 0.524 175.005 174.700 -0.364 0.000 1.019 148 T CA 0.306 62.281 62.100 -0.209 0.000 1.031 148 T CB 1.676 70.398 68.868 -0.244 0.000 1.001 148 T HN 1.020 nan 8.240 nan 0.000 0.531 149 S N 0.502 116.062 115.700 -0.232 0.000 2.756 149 S HA 0.622 5.092 4.470 -0.000 0.000 0.303 149 S C -1.244 173.431 174.600 0.124 0.000 1.135 149 S CA -1.004 57.112 58.200 -0.140 0.000 1.066 149 S CB 0.200 63.436 63.200 0.060 0.000 1.008 149 S HN 0.399 nan 8.310 nan 0.000 0.482 150 F N 2.032 122.045 119.950 0.105 0.000 2.421 150 F HA 0.472 4.999 4.527 -0.000 0.000 0.337 150 F C -0.352 175.533 175.800 0.141 0.000 1.105 150 F CA -1.883 56.188 58.000 0.119 0.000 1.049 150 F CB 0.676 39.699 39.000 0.039 0.000 1.139 150 F HN 0.570 nan 8.300 nan 0.000 0.479 151 Y N 2.172 122.525 120.300 0.090 0.000 2.841 151 Y HA 0.313 4.863 4.550 -0.000 0.000 0.329 151 Y C 0.520 176.312 175.900 -0.179 0.000 1.062 151 Y CA -1.084 56.978 58.100 -0.063 0.000 1.281 151 Y CB 0.542 38.929 38.460 -0.121 0.000 1.147 151 Y HN 0.464 nan 8.280 nan 0.000 0.521 152 R N 3.219 123.696 120.500 -0.038 0.000 2.267 152 R HA 0.550 4.890 4.340 -0.000 0.000 0.319 152 R C -1.258 174.914 176.300 -0.213 0.000 1.067 152 R CA -0.016 56.006 56.100 -0.130 0.000 0.936 152 R CB 0.249 30.514 30.300 -0.059 0.000 1.006 152 R HN 0.531 nan 8.270 nan 0.000 0.452 153 I N 3.563 123.896 120.570 -0.394 0.000 2.441 153 I HA 0.170 4.340 4.170 -0.000 0.000 0.295 153 I C -0.191 175.780 176.117 -0.244 0.000 0.994 153 I CA -1.359 59.719 61.300 -0.370 0.000 1.144 153 I CB 2.102 39.737 38.000 -0.607 0.000 1.314 153 I HN 0.547 nan 8.210 nan 0.000 0.445 154 Q N 6.834 126.548 119.800 -0.143 0.000 2.337 154 Q HA 0.471 4.811 4.340 -0.000 0.000 0.255 154 Q C -0.751 175.203 176.000 -0.076 0.000 0.997 154 Q CA -0.056 55.692 55.803 -0.091 0.000 0.925 154 Q CB 1.304 30.013 28.738 -0.049 0.000 1.212 154 Q HN 0.510 nan 8.270 nan 0.000 0.436 155 L N 1.514 122.656 121.223 -0.135 0.000 2.325 155 L HA 0.355 4.695 4.340 -0.000 0.000 0.278 155 L C 0.606 177.484 176.870 0.014 0.000 1.023 155 L CA -0.981 53.784 54.840 -0.126 0.000 0.811 155 L CB 1.489 43.323 42.059 -0.375 0.000 1.249 155 L HN 0.507 nan 8.230 nan 0.000 0.431 156 D N 1.425 121.880 120.400 0.091 0.000 2.449 156 D HA -0.092 4.548 4.640 -0.000 0.000 0.236 156 D C 0.554 177.015 176.300 0.269 0.000 1.149 156 D CA 0.210 54.297 54.000 0.146 0.000 0.878 156 D CB 1.550 42.417 40.800 0.112 0.000 1.198 156 D HN 0.496 nan 8.370 nan 0.000 0.446 157 Q N 2.478 122.403 119.800 0.208 0.000 2.049 157 Q HA -0.073 4.267 4.340 -0.000 0.000 0.198 157 Q C 1.363 177.424 176.000 0.101 0.000 0.971 157 Q CA 1.340 57.249 55.803 0.177 0.000 0.833 157 Q CB -0.186 28.605 28.738 0.089 0.000 0.896 157 Q HN 0.506 nan 8.270 nan 0.000 0.434 158 N N 0.725 119.475 118.700 0.084 0.000 2.588 158 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 158 N C 0.061 175.618 175.510 0.079 0.000 1.094 158 N CA 1.207 54.292 53.050 0.059 0.000 0.921 158 N CB -0.027 38.490 38.487 0.051 0.000 0.959 158 N HN 0.316 nan 8.380 nan 0.000 0.448 159 D N -0.536 119.943 120.400 0.133 0.000 2.398 159 D HA 0.112 4.752 4.640 -0.000 0.000 0.210 159 D C 1.593 178.011 176.300 0.198 0.000 1.094 159 D CA -0.197 53.907 54.000 0.173 0.000 0.839 159 D CB 0.302 41.226 40.800 0.207 0.000 0.963 159 D HN 0.055 nan 8.370 nan 0.000 0.506 160 R N 0.836 121.398 120.500 0.103 0.000 2.204 160 R HA -0.185 4.155 4.340 -0.000 0.000 0.253 160 R C 0.706 176.983 176.300 -0.038 0.000 1.172 160 R CA 1.502 57.531 56.100 -0.119 0.000 0.994 160 R CB 0.016 30.073 30.300 -0.406 0.000 0.874 160 R HN 0.247 nan 8.270 nan 0.000 0.462 161 D N 0.085 120.505 120.400 0.033 0.000 2.098 161 D HA -0.231 4.409 4.640 -0.000 0.000 0.207 161 D C 1.554 177.924 176.300 0.117 0.000 0.979 161 D CA 1.294 55.331 54.000 0.062 0.000 0.878 161 D CB -0.872 39.981 40.800 0.087 0.000 1.028 161 D HN 0.170 nan 8.370 nan 0.000 0.452 162 F N 1.451 121.427 119.950 0.044 0.000 2.120 162 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 162 F C 2.257 178.110 175.800 0.089 0.000 1.095 162 F CA 1.271 59.309 58.000 0.063 0.000 1.249 162 F CB -0.364 38.673 39.000 0.063 0.000 0.995 162 F HN -0.087 nan 8.300 nan 0.000 0.480 163 L N -0.438 120.749 121.223 -0.060 0.000 2.240 163 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 163 L C 2.352 179.182 176.870 -0.067 0.000 1.106 163 L CA 1.250 55.996 54.840 -0.157 0.000 0.793 163 L CB -0.875 41.211 42.059 0.045 0.000 0.927 163 L HN 0.166 nan 8.230 nan 0.000 0.446 164 E N 0.906 121.147 120.200 0.069 0.000 2.118 164 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 164 E C 1.913 178.494 176.600 -0.031 0.000 0.992 164 E CA 1.447 57.892 56.400 0.075 0.000 0.804 164 E CB 0.190 29.880 29.700 -0.017 0.000 0.741 164 E HN 0.530 nan 8.360 nan 0.000 0.458 165 E N 0.105 120.258 120.200 -0.078 0.000 2.028 165 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 165 E C 2.030 178.578 176.600 -0.087 0.000 0.984 165 E CA 0.773 57.127 56.400 -0.076 0.000 0.800 165 E CB -0.009 29.650 29.700 -0.068 0.000 0.758 165 E HN 0.081 nan 8.360 nan 0.000 0.448 166 K N 1.169 121.487 120.400 -0.136 0.000 2.209 166 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 166 K C 2.156 178.715 176.600 -0.067 0.000 1.048 166 K CA 0.377 56.667 56.287 0.004 0.000 0.940 166 K CB -0.651 31.926 32.500 0.129 0.000 0.729 166 K HN 0.079 nan 8.250 nan 0.000 0.451 167 L N 2.499 123.594 121.223 -0.214 0.000 2.149 167 L HA -0.305 4.035 4.340 -0.000 0.000 0.223 167 L C 1.381 178.107 176.870 -0.240 0.000 1.089 167 L CA 2.114 56.742 54.840 -0.353 0.000 0.800 167 L CB -0.450 41.467 42.059 -0.236 0.000 0.897 167 L HN 0.265 nan 8.230 nan 0.000 0.443 168 D N -1.131 119.215 120.400 -0.090 0.000 2.213 168 D HA -0.028 4.612 4.640 -0.000 0.000 0.205 168 D C 2.100 178.423 176.300 0.038 0.000 0.961 168 D CA 1.121 55.110 54.000 -0.019 0.000 0.853 168 D CB -0.088 40.709 40.800 -0.006 0.000 0.967 168 D HN 0.541 nan 8.370 nan 0.000 0.496 169 A N 1.893 124.753 122.820 0.066 0.000 1.845 169 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 169 A C 2.370 180.026 177.584 0.120 0.000 1.195 169 A CA 0.797 52.930 52.037 0.159 0.000 0.616 169 A CB -0.832 18.329 19.000 0.268 0.000 0.832 169 A HN 0.088 nan 8.150 nan 0.000 0.443 170 I N -0.303 120.279 120.570 0.020 0.000 2.087 170 I HA -0.326 3.844 4.170 -0.000 0.000 0.240 170 I C 2.685 178.787 176.117 -0.025 0.000 1.054 170 I CA 2.101 63.323 61.300 -0.130 0.000 1.311 170 I CB -1.024 36.773 38.000 -0.339 0.000 1.024 170 I HN 0.320 nan 8.210 nan 0.000 0.402 171 T N -0.886 113.681 114.554 0.022 0.000 2.597 171 T HA -0.344 4.006 4.350 -0.000 0.000 0.267 171 T C 1.891 176.649 174.700 0.097 0.000 1.053 171 T CA 2.302 64.466 62.100 0.106 0.000 1.165 171 T CB -0.622 68.314 68.868 0.115 0.000 0.863 171 T HN 0.445 nan 8.240 nan 0.000 0.427 172 H N 1.017 120.089 119.070 0.004 0.000 2.421 172 H HA 0.060 4.616 4.556 -0.000 0.000 0.298 172 H C 1.951 177.232 175.328 -0.078 0.000 1.087 172 H CA 1.259 57.298 56.048 -0.016 0.000 1.330 172 H CB -0.512 29.247 29.762 -0.004 0.000 1.388 172 H HN 0.428 nan 8.280 nan 0.000 0.526 173 I N -1.207 119.191 120.570 -0.287 0.000 2.286 173 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 173 I C 1.830 177.748 176.117 -0.332 0.000 1.104 173 I CA 1.034 62.024 61.300 -0.516 0.000 1.397 173 I CB -0.602 37.118 38.000 -0.467 0.000 1.072 173 I HN 0.200 nan 8.210 nan 0.000 0.417 174 Y N 2.295 122.413 120.300 -0.303 0.000 2.128 174 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 174 Y C 2.568 178.296 175.900 -0.287 0.000 1.154 174 Y CA 1.646 59.577 58.100 -0.281 0.000 1.149 174 Y CB -0.244 38.089 38.460 -0.211 0.000 0.976 174 Y HN 0.006 nan 8.280 nan 0.000 0.505 175 K N -1.127 119.214 120.400 -0.098 0.000 2.211 175 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 175 K C 1.782 178.272 176.600 -0.184 0.000 1.047 175 K CA 1.700 57.919 56.287 -0.114 0.000 0.935 175 K CB -0.238 32.248 32.500 -0.024 0.000 0.728 175 K HN 0.352 nan 8.250 nan 0.000 0.452 176 T N 0.353 114.741 114.554 -0.277 0.000 2.852 176 T HA -0.042 4.308 4.350 -0.000 0.000 0.256 176 T C 2.122 176.710 174.700 -0.186 0.000 1.038 176 T CA 0.940 62.907 62.100 -0.222 0.000 1.141 176 T CB -0.093 68.603 68.868 -0.286 0.000 0.869 176 T HN -0.063 nan 8.240 nan 0.000 0.439 177 V N 1.896 121.639 119.914 -0.284 0.000 2.249 177 V HA -0.113 4.007 4.120 -0.000 0.000 0.239 177 V C 2.594 178.362 176.094 -0.544 0.000 1.038 177 V CA 1.839 63.965 62.300 -0.291 0.000 1.005 177 V CB -1.610 30.017 31.823 -0.327 0.000 0.646 177 V HN 0.436 nan 8.190 nan 0.000 0.455 178 T N 0.999 114.932 114.554 -1.034 0.000 2.536 178 T HA -0.048 4.302 4.350 -0.000 0.000 0.236 178 T C 1.059 175.438 174.700 -0.535 0.000 1.227 178 T CA 2.619 63.874 62.100 -1.408 0.000 1.505 178 T CB -0.532 67.428 68.868 -1.513 0.000 0.969 178 T HN 0.747 nan 8.240 nan 0.000 0.390 179 T N -1.740 112.582 114.554 -0.386 0.000 5.388 179 T HA 0.021 4.371 4.350 -0.000 0.000 0.287 179 T C -0.189 174.452 174.700 -0.098 0.000 1.869 179 T CA -0.675 61.334 62.100 -0.151 0.000 0.800 179 T CB -0.872 67.966 68.868 -0.050 0.000 0.472 179 T HN 0.352 nan 8.240 nan 0.000 0.233 180 R N 2.572 122.979 120.500 -0.156 0.000 2.265 180 R HA 0.497 4.837 4.340 -0.000 0.000 0.319 180 R C -0.050 176.265 176.300 0.026 0.000 1.006 180 R CA -0.696 55.357 56.100 -0.078 0.000 0.880 180 R CB 1.060 31.210 30.300 -0.251 0.000 1.077 180 R HN 0.456 nan 8.270 nan 0.000 0.454 181 E N 2.740 122.992 120.200 0.087 0.000 2.344 181 E HA 0.108 4.458 4.350 -0.000 0.000 0.270 181 E C -0.481 176.161 176.600 0.069 0.000 1.021 181 E CA -0.219 56.241 56.400 0.100 0.000 0.887 181 E CB 1.109 30.904 29.700 0.159 0.000 0.997 181 E HN 0.182 nan 8.360 nan 0.000 0.429 182 V N 3.365 123.291 119.914 0.020 0.000 2.380 182 V HA 0.137 4.257 4.120 -0.000 0.000 0.272 182 V C -0.116 175.936 176.094 -0.069 0.000 1.011 182 V CA -0.746 61.500 62.300 -0.090 0.000 0.826 182 V CB 1.173 32.867 31.823 -0.215 0.000 1.040 182 V HN 0.624 nan 8.190 nan 0.000 0.441 183 T N 4.662 119.157 114.554 -0.098 0.000 2.909 183 T HA 0.682 5.032 4.350 -0.000 0.000 0.289 183 T C -0.401 174.198 174.700 -0.167 0.000 1.005 183 T CA 0.138 62.231 62.100 -0.011 0.000 1.084 183 T CB 0.854 69.699 68.868 -0.039 0.000 0.975 183 T HN 0.255 nan 8.240 nan 0.000 0.509 184 F N 1.151 121.036 119.950 -0.109 0.000 2.541 184 F HA 0.628 5.155 4.527 -0.000 0.000 0.331 184 F C 0.620 176.328 175.800 -0.153 0.000 1.057 184 F CA -1.241 56.654 58.000 -0.174 0.000 0.975 184 F CB 1.374 40.209 39.000 -0.274 0.000 1.246 184 F HN 0.470 nan 8.300 nan 0.000 0.484 185 E N 0.824 120.997 120.200 -0.044 0.000 2.304 185 E HA 0.393 4.743 4.350 -0.000 0.000 0.277 185 E C -1.991 174.554 176.600 -0.092 0.000 0.898 185 E CA -0.520 55.870 56.400 -0.016 0.000 0.764 185 E CB 1.324 31.021 29.700 -0.004 0.000 1.216 185 E HN 0.384 nan 8.360 nan 0.000 0.419 186 F N 2.925 122.908 119.950 0.054 0.000 2.394 186 F HA 0.463 4.990 4.527 -0.000 0.000 0.340 186 F C 0.510 176.324 175.800 0.024 0.000 1.105 186 F CA -0.272 57.753 58.000 0.042 0.000 1.124 186 F CB 1.235 40.252 39.000 0.029 0.000 1.145 186 F HN 0.099 nan 8.300 nan 0.000 0.505 187 K N 2.567 123.083 120.400 0.194 0.000 2.482 187 K HA 0.173 4.493 4.320 -0.000 0.000 0.251 187 K C -0.698 175.961 176.600 0.099 0.000 0.936 187 K CA -0.897 55.455 56.287 0.109 0.000 0.791 187 K CB 2.575 35.109 32.500 0.057 0.000 1.213 187 K HN 0.694 nan 8.250 nan 0.000 0.428 188 E N 2.008 122.245 120.200 0.061 0.000 2.467 188 E HA -0.127 4.223 4.350 -0.000 0.000 0.264 188 E C -0.389 176.226 176.600 0.026 0.000 1.020 188 E CA 0.122 56.543 56.400 0.036 0.000 0.945 188 E CB 0.593 30.292 29.700 -0.001 0.000 0.942 188 E HN 0.403 nan 8.360 nan 0.000 0.449 189 D N 2.282 122.697 120.400 0.026 0.000 2.406 189 D HA -0.077 4.563 4.640 -0.000 0.000 0.234 189 D C -0.467 175.822 176.300 -0.018 0.000 1.196 189 D CA 0.632 54.644 54.000 0.019 0.000 0.881 189 D CB 0.616 41.431 40.800 0.025 0.000 1.205 189 D HN 0.306 nan 8.370 nan 0.000 0.453 190 K N 1.439 121.834 120.400 -0.009 0.000 3.129 190 K HA 0.191 4.511 4.320 -0.000 0.000 0.224 190 K C -0.393 176.153 176.600 -0.089 0.000 1.249 190 K CA -0.406 55.854 56.287 -0.046 0.000 1.177 190 K CB 0.379 32.921 32.500 0.071 0.000 1.393 190 K HN 0.292 nan 8.250 nan 0.000 0.459 191 T N 0.996 115.465 114.554 -0.142 0.000 2.866 191 T HA -0.032 4.318 4.350 -0.000 0.000 0.293 191 T C 0.253 174.743 174.700 -0.350 0.000 1.005 191 T CA 0.595 62.571 62.100 -0.207 0.000 1.162 191 T CB 0.074 68.878 68.868 -0.107 0.000 0.968 191 T HN 0.260 nan 8.240 nan 0.000 0.530 192 F N 1.682 121.361 119.950 -0.451 0.000 2.688 192 F HA 0.199 4.726 4.527 -0.000 0.000 0.310 192 F C 1.472 177.147 175.800 -0.209 0.000 1.098 192 F CA -0.583 57.251 58.000 -0.277 0.000 1.228 192 F CB 0.266 39.151 39.000 -0.191 0.000 1.042 192 F HN 0.600 nan 8.300 nan 0.000 0.557 193 H N -0.472 118.698 119.070 0.166 0.000 2.765 193 H HA 0.064 4.620 4.556 -0.000 0.000 0.385 193 H C 0.474 175.908 175.328 0.177 0.000 1.562 193 H CA 0.381 56.519 56.048 0.150 0.000 1.473 193 H CB -0.103 29.724 29.762 0.109 0.000 1.536 193 H HN -0.180 nan 8.280 nan 0.000 0.610 194 T N 3.978 118.725 114.554 0.323 0.000 3.766 194 T HA 0.115 4.465 4.350 -0.000 0.000 0.327 194 T C 0.090 174.973 174.700 0.305 0.000 1.595 194 T CA -0.560 61.710 62.100 0.285 0.000 1.204 194 T CB -1.576 67.391 68.868 0.165 0.000 1.245 194 T HN 0.336 nan 8.240 nan 0.000 0.875 195 F N 1.174 121.165 119.950 0.068 0.000 2.604 195 F HA 0.317 4.844 4.527 -0.000 0.000 0.393 195 F C 0.346 176.164 175.800 0.031 0.000 1.043 195 F CA -0.994 57.032 58.000 0.043 0.000 1.227 195 F CB 0.328 39.343 39.000 0.026 0.000 1.016 195 F HN 0.072 nan 8.300 nan 0.000 0.556 196 K N 5.958 126.294 120.400 -0.107 0.000 2.656 196 K HA 0.281 4.601 4.320 -0.000 0.000 0.241 196 K C -0.885 175.628 176.600 -0.145 0.000 0.967 196 K CA -0.468 55.689 56.287 -0.217 0.000 0.946 196 K CB 0.994 33.432 32.500 -0.103 0.000 1.164 196 K HN 0.942 nan 8.250 nan 0.000 0.459 197 K N 0.000 120.282 120.400 -0.197 0.000 2.780 197 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 197 K CA 0.000 56.230 56.287 -0.095 0.000 0.838 197 K CB 0.000 32.452 32.500 -0.081 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543