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 1bud_1_A DATA FIRST_RESID 4 DATA SEQUENCE FQRYMEIVIV VDHSMVKKYN GDSDSIKAWV YEMINTITES YSYLKIDISL DATA SEQUENCE SGLEIWSGKD LIDVEASAGN TLKSFGEWRA KDLIHRISHD NAQLLTATDF DATA SEQUENCE DGATIGLAYV ASMcNPKRSV GVIQDHSSVN RLVAITLAHE MAHNLGVSHD DATA SEQUENCE EGScScGGKS cIMSPSISDE TIKYFSDcSY IQCRDYISKE NPPcILN 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.750 175.800 -0.083 0.000 0.967 4 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 4 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 5 Q N 2.894 122.688 119.800 -0.009 0.000 2.337 5 Q HA 0.385 4.728 4.340 0.006 0.000 0.270 5 Q C -0.606 175.133 176.000 -0.436 0.000 1.002 5 Q CA 0.474 56.146 55.803 -0.219 0.000 0.888 5 Q CB 0.568 29.209 28.738 -0.162 0.000 1.222 5 Q HN 0.056 nan 8.270 nan 0.000 0.400 6 R N 2.818 122.970 120.500 -0.580 0.000 2.854 6 R HA 0.462 4.805 4.340 0.006 0.000 0.271 6 R C -1.218 174.617 176.300 -0.775 0.000 0.996 6 R CA -0.711 55.060 56.100 -0.547 0.000 0.961 6 R CB 1.268 31.382 30.300 -0.309 0.000 1.182 6 R HN 0.669 nan 8.270 nan 0.000 0.479 7 Y N 0.435 120.701 120.300 -0.057 0.000 2.361 7 Y HA 0.503 5.056 4.550 0.005 0.000 0.337 7 Y C 0.312 176.178 175.900 -0.056 0.000 0.965 7 Y CA -0.537 57.535 58.100 -0.048 0.000 1.091 7 Y CB 2.021 40.461 38.460 -0.034 0.000 1.182 7 Y HN 0.252 nan 8.280 nan 0.000 0.450 8 M N 3.518 123.141 119.600 0.039 0.000 2.072 8 M HA 0.355 4.839 4.480 0.006 0.000 0.331 8 M C -1.133 175.177 176.300 0.018 0.000 1.004 8 M CA -0.380 54.916 55.300 -0.007 0.000 0.952 8 M CB 0.908 33.447 32.600 -0.102 0.000 1.511 8 M HN 0.713 nan 8.290 nan 0.000 0.422 9 E N 5.975 126.200 120.200 0.041 0.000 2.105 9 E HA 0.361 4.714 4.350 0.006 0.000 0.285 9 E C -0.721 175.935 176.600 0.093 0.000 1.055 9 E CA -0.255 56.182 56.400 0.062 0.000 0.843 9 E CB 0.770 30.513 29.700 0.072 0.000 1.067 9 E HN 0.618 nan 8.360 nan 0.000 0.398 10 I N -0.706 119.908 120.570 0.073 0.000 2.693 10 I HA 0.670 4.843 4.170 0.006 0.000 0.303 10 I C -0.784 175.367 176.117 0.058 0.000 1.025 10 I CA -1.229 60.126 61.300 0.092 0.000 1.086 10 I CB 1.743 39.773 38.000 0.051 0.000 1.268 10 I HN 0.089 nan 8.210 nan 0.000 0.440 11 V N 5.831 125.772 119.914 0.045 0.000 2.531 11 V HA 0.455 4.578 4.120 0.006 0.000 0.301 11 V C -0.166 175.958 176.094 0.049 0.000 1.034 11 V CA -0.527 61.748 62.300 -0.042 0.000 0.865 11 V CB 1.758 33.395 31.823 -0.311 0.000 0.995 11 V HN 0.483 nan 8.190 nan 0.000 0.424 12 I N 5.263 125.855 120.570 0.037 0.000 2.392 12 I HA 0.473 4.646 4.170 0.006 0.000 0.295 12 I C -0.068 176.042 176.117 -0.011 0.000 0.985 12 I CA -0.580 60.738 61.300 0.030 0.000 1.221 12 I CB 1.802 39.808 38.000 0.010 0.000 1.366 12 I HN 0.229 nan 8.210 nan 0.000 0.467 13 V N 6.975 126.849 119.914 -0.068 0.000 2.378 13 V HA 0.368 4.492 4.120 0.006 0.000 0.288 13 V C -0.014 175.826 176.094 -0.423 0.000 1.016 13 V CA -0.747 61.397 62.300 -0.261 0.000 0.840 13 V CB 2.114 33.809 31.823 -0.213 0.000 0.994 13 V HN 0.408 nan 8.190 nan 0.000 0.431 14 V N 5.300 124.966 119.914 -0.413 0.000 2.407 14 V HA 0.339 4.462 4.120 0.006 0.000 0.278 14 V C 0.112 175.975 176.094 -0.386 0.000 1.037 14 V CA -0.645 61.467 62.300 -0.314 0.000 0.900 14 V CB 1.638 33.354 31.823 -0.178 0.000 0.983 14 V HN 1.031 nan 8.190 nan 0.000 0.459 15 D N 2.663 122.899 120.400 -0.273 0.000 2.433 15 D HA 0.037 4.680 4.640 0.006 0.000 0.255 15 D C 1.218 177.608 176.300 0.151 0.000 1.226 15 D CA -0.280 53.700 54.000 -0.033 0.000 1.015 15 D CB 0.435 41.255 40.800 0.033 0.000 1.091 15 D HN 0.555 nan 8.370 nan 0.000 0.527 16 H N -0.627 118.556 119.070 0.188 0.000 2.387 16 H HA -0.154 4.405 4.556 0.006 0.000 0.299 16 H C 1.877 177.240 175.328 0.057 0.000 1.090 16 H CA 1.909 58.030 56.048 0.121 0.000 1.332 16 H CB 0.288 30.116 29.762 0.111 0.000 1.386 16 H HN 0.519 nan 8.280 nan 0.000 0.516 17 S N 0.172 115.867 115.700 -0.008 0.000 2.399 17 S HA -0.155 4.318 4.470 0.006 0.000 0.231 17 S C 2.206 176.753 174.600 -0.088 0.000 1.022 17 S CA 0.994 59.144 58.200 -0.083 0.000 0.983 17 S CB -0.287 62.885 63.200 -0.048 0.000 0.803 17 S HN 0.276 nan 8.310 nan 0.000 0.480 18 M N 1.369 120.945 119.600 -0.040 0.000 2.117 18 M HA 0.003 4.487 4.480 0.006 0.000 0.262 18 M C 2.338 178.669 176.300 0.051 0.000 1.065 18 M CA 1.139 56.451 55.300 0.020 0.000 1.114 18 M CB -1.316 31.280 32.600 -0.006 0.000 1.361 18 M HN 0.303 nan 8.290 nan 0.000 0.408 19 V N 0.413 120.306 119.914 -0.036 0.000 2.407 19 V HA -0.266 3.858 4.120 0.006 0.000 0.248 19 V C 2.265 178.303 176.094 -0.093 0.000 1.055 19 V CA 1.517 63.790 62.300 -0.044 0.000 1.049 19 V CB -0.819 30.977 31.823 -0.045 0.000 0.662 19 V HN 0.466 nan 8.190 nan 0.000 0.455 20 K N 0.310 120.586 120.400 -0.207 0.000 2.155 20 K HA -0.150 4.173 4.320 0.006 0.000 0.203 20 K C 2.229 178.747 176.600 -0.136 0.000 1.052 20 K CA 1.039 57.214 56.287 -0.186 0.000 0.948 20 K CB -0.153 32.211 32.500 -0.227 0.000 0.728 20 K HN 0.393 nan 8.250 nan 0.000 0.448 21 K N 0.535 120.857 120.400 -0.129 0.000 2.097 21 K HA -0.140 4.183 4.320 0.006 0.000 0.206 21 K C 0.816 177.191 176.600 -0.376 0.000 1.049 21 K CA 1.309 57.459 56.287 -0.229 0.000 0.933 21 K CB 0.041 32.406 32.500 -0.225 0.000 0.717 21 K HN 0.097 nan 8.250 nan 0.000 0.442 22 Y N 0.976 121.173 120.300 -0.172 0.000 2.532 22 Y HA 0.188 4.741 4.550 0.004 0.000 0.283 22 Y C -0.363 175.463 175.900 -0.124 0.000 1.181 22 Y CA -0.224 57.775 58.100 -0.167 0.000 1.256 22 Y CB -0.271 38.081 38.460 -0.180 0.000 1.112 22 Y HN 0.178 nan 8.280 nan 0.000 0.521 23 N N 0.155 118.824 118.700 -0.052 0.000 2.727 23 N HA -0.224 4.519 4.740 0.006 0.000 0.249 23 N C 1.173 176.677 175.510 -0.010 0.000 1.048 23 N CA 0.872 53.895 53.050 -0.044 0.000 0.714 23 N CB -1.125 37.329 38.487 -0.055 0.000 0.959 23 N HN 0.639 nan 8.380 nan 0.000 0.544 24 G N -0.564 108.236 108.800 0.001 0.000 2.166 24 G HA2 -0.357 3.607 3.960 0.006 0.000 0.260 24 G HA3 -0.357 3.607 3.960 0.006 0.000 0.260 24 G C -0.222 174.689 174.900 0.020 0.000 0.986 24 G CA 0.362 45.470 45.100 0.013 0.000 0.683 24 G HN 0.625 nan 8.290 nan 0.000 0.527 25 D N 0.559 120.977 120.400 0.030 0.000 2.402 25 D HA 0.504 5.147 4.640 0.006 0.000 0.235 25 D C 1.528 177.821 176.300 -0.010 0.000 1.226 25 D CA 0.388 54.399 54.000 0.019 0.000 0.918 25 D CB 0.418 41.238 40.800 0.033 0.000 1.043 25 D HN 0.053 nan 8.370 nan 0.000 0.506 26 S N 2.448 118.137 115.700 -0.017 0.000 2.382 26 S HA -0.134 4.339 4.470 0.006 0.000 0.228 26 S C 1.254 175.810 174.600 -0.074 0.000 1.027 26 S CA 0.745 58.920 58.200 -0.042 0.000 0.991 26 S CB 0.173 63.364 63.200 -0.015 0.000 0.823 26 S HN 0.545 nan 8.310 nan 0.000 0.469 27 D N 0.186 120.556 120.400 -0.049 0.000 2.194 27 D HA 0.007 4.650 4.640 0.006 0.000 0.204 27 D C 2.064 178.318 176.300 -0.076 0.000 0.964 27 D CA 0.553 54.518 54.000 -0.058 0.000 0.846 27 D CB -0.270 40.519 40.800 -0.018 0.000 0.962 27 D HN 0.312 nan 8.370 nan 0.000 0.490 28 S N 0.199 115.863 115.700 -0.059 0.000 2.368 28 S HA -0.069 4.404 4.470 0.006 0.000 0.224 28 S C 2.114 176.608 174.600 -0.175 0.000 1.029 28 S CA 0.438 58.607 58.200 -0.051 0.000 0.988 28 S CB -0.089 63.129 63.200 0.031 0.000 0.838 28 S HN 0.126 nan 8.310 nan 0.000 0.462 29 I N 1.150 121.548 120.570 -0.286 0.000 2.315 29 I HA -0.152 4.021 4.170 0.006 0.000 0.248 29 I C 2.494 178.442 176.117 -0.282 0.000 1.117 29 I CA 1.192 62.237 61.300 -0.425 0.000 1.404 29 I CB -0.183 37.594 38.000 -0.372 0.000 1.071 29 I HN 0.226 nan 8.210 nan 0.000 0.419 30 K N 0.691 120.905 120.400 -0.310 0.000 2.097 30 K HA -0.106 4.217 4.320 0.006 0.000 0.205 30 K C 2.254 178.466 176.600 -0.647 0.000 1.050 30 K CA 1.398 57.339 56.287 -0.577 0.000 0.938 30 K CB -0.257 31.891 32.500 -0.586 0.000 0.718 30 K HN 0.309 nan 8.250 nan 0.000 0.442 31 A N 1.305 123.965 122.820 -0.266 0.000 1.933 31 A HA -0.185 4.138 4.320 0.006 0.000 0.218 31 A C 1.902 179.509 177.584 0.038 0.000 1.175 31 A CA 0.959 52.962 52.037 -0.057 0.000 0.628 31 A CB -0.856 18.166 19.000 0.037 0.000 0.814 31 A HN 0.593 nan 8.150 nan 0.000 0.444 32 W N 0.668 121.852 121.300 -0.194 0.000 2.355 32 W HA -0.173 4.489 4.660 0.003 0.000 0.309 32 W C 1.754 178.199 176.519 -0.123 0.000 1.206 32 W CA 2.132 59.383 57.345 -0.156 0.000 1.284 32 W CB -0.108 29.193 29.460 -0.265 0.000 1.145 32 W HN 0.207 nan 8.180 nan 0.000 0.502 33 V N 0.264 120.118 119.914 -0.100 0.000 2.427 33 V HA -0.321 3.802 4.120 0.006 0.000 0.248 33 V C 2.095 178.195 176.094 0.009 0.000 1.051 33 V CA 1.594 63.822 62.300 -0.120 0.000 1.048 33 V CB -1.310 30.455 31.823 -0.098 0.000 0.666 33 V HN 0.098 nan 8.190 nan 0.000 0.456 34 Y N 0.721 120.981 120.300 -0.068 0.000 2.181 34 Y HA -0.194 4.358 4.550 0.004 0.000 0.288 34 Y C 2.605 178.457 175.900 -0.080 0.000 1.146 34 Y CA 1.576 59.643 58.100 -0.055 0.000 1.164 34 Y CB -0.791 37.654 38.460 -0.025 0.000 0.982 34 Y HN 0.330 nan 8.280 nan 0.000 0.515 35 E N -0.090 120.141 120.200 0.052 0.000 2.106 35 E HA -0.161 4.193 4.350 0.006 0.000 0.192 35 E C 2.173 178.705 176.600 -0.114 0.000 0.984 35 E CA 1.216 57.588 56.400 -0.046 0.000 0.806 35 E CB -0.294 29.347 29.700 -0.097 0.000 0.750 35 E HN 0.416 nan 8.360 nan 0.000 0.458 36 M N -0.336 119.151 119.600 -0.188 0.000 2.117 36 M HA -0.141 4.342 4.480 0.006 0.000 0.262 36 M C 1.757 178.014 176.300 -0.071 0.000 1.065 36 M CA 0.930 56.118 55.300 -0.186 0.000 1.114 36 M CB -0.218 32.240 32.600 -0.238 0.000 1.361 36 M HN 0.157 nan 8.290 nan 0.000 0.408 37 I N 0.526 121.083 120.570 -0.022 0.000 2.226 37 I HA -0.259 3.914 4.170 0.006 0.000 0.245 37 I C 2.096 178.217 176.117 0.006 0.000 1.100 37 I CA 1.533 62.840 61.300 0.012 0.000 1.374 37 I CB -1.696 36.325 38.000 0.035 0.000 1.057 37 I HN 0.389 nan 8.210 nan 0.000 0.413 38 N N 0.755 119.451 118.700 -0.006 0.000 2.104 38 N HA -0.173 4.570 4.740 0.006 0.000 0.190 38 N C 1.758 177.268 175.510 -0.001 0.000 1.024 38 N CA 2.149 55.194 53.050 -0.007 0.000 0.853 38 N CB -0.022 38.459 38.487 -0.010 0.000 1.008 38 N HN 0.225 nan 8.380 nan 0.000 0.424 39 T N 0.821 115.363 114.554 -0.020 0.000 2.668 39 T HA -0.089 4.265 4.350 0.006 0.000 0.262 39 T C 1.891 176.599 174.700 0.014 0.000 1.045 39 T CA 1.559 63.645 62.100 -0.023 0.000 1.152 39 T CB -0.429 68.393 68.868 -0.077 0.000 0.864 39 T HN 0.522 nan 8.240 nan 0.000 0.419 40 I N 0.149 120.742 120.570 0.039 0.000 2.361 40 I HA -0.110 4.064 4.170 0.006 0.000 0.251 40 I C 2.266 178.510 176.117 0.212 0.000 1.133 40 I CA 1.276 62.661 61.300 0.142 0.000 1.413 40 I CB -1.059 37.063 38.000 0.204 0.000 1.073 40 I HN 0.073 nan 8.210 nan 0.000 0.424 41 T N 0.852 115.475 114.554 0.115 0.000 2.720 41 T HA -0.241 4.112 4.350 0.006 0.000 0.268 41 T C 1.772 176.500 174.700 0.046 0.000 1.037 41 T CA 2.125 64.277 62.100 0.086 0.000 1.144 41 T CB -0.322 68.565 68.868 0.031 0.000 0.864 41 T HN 0.593 nan 8.240 nan 0.000 0.444 42 E N 0.605 120.816 120.200 0.018 0.000 2.047 42 E HA -0.125 4.228 4.350 0.006 0.000 0.191 42 E C 2.351 178.870 176.600 -0.135 0.000 0.987 42 E CA 1.285 57.641 56.400 -0.073 0.000 0.799 42 E CB -0.058 29.680 29.700 0.064 0.000 0.752 42 E HN 0.377 nan 8.360 nan 0.000 0.449 43 S N -0.160 115.603 115.700 0.106 0.000 2.370 43 S HA -0.175 4.298 4.470 0.006 0.000 0.226 43 S C 1.698 176.421 174.600 0.204 0.000 1.033 43 S CA 1.315 59.644 58.200 0.215 0.000 1.011 43 S CB -0.436 62.763 63.200 -0.001 0.000 0.852 43 S HN 0.383 nan 8.310 nan 0.000 0.457 44 Y N 2.102 122.522 120.300 0.199 0.000 2.395 44 Y HA -0.065 4.488 4.550 0.005 0.000 0.293 44 Y C 2.905 178.795 175.900 -0.016 0.000 1.123 44 Y CA 0.805 58.991 58.100 0.143 0.000 1.227 44 Y CB -0.506 38.012 38.460 0.097 0.000 1.012 44 Y HN 0.372 nan 8.280 nan 0.000 0.552 45 S N -0.753 114.927 115.700 -0.033 0.000 2.400 45 S HA -0.255 4.218 4.470 0.006 0.000 0.232 45 S C 1.467 176.011 174.600 -0.094 0.000 1.025 45 S CA 1.295 59.412 58.200 -0.138 0.000 0.993 45 S CB -0.997 62.040 63.200 -0.272 0.000 0.808 45 S HN 0.448 nan 8.310 nan 0.000 0.478 46 Y N 0.642 121.025 120.300 0.138 0.000 2.632 46 Y HA 0.360 4.912 4.550 0.004 0.000 0.301 46 Y C 1.331 177.358 175.900 0.210 0.000 1.172 46 Y CA -0.415 57.770 58.100 0.142 0.000 1.328 46 Y CB -0.384 38.139 38.460 0.105 0.000 1.016 46 Y HN 0.276 nan 8.280 nan 0.000 0.529 47 L N -0.610 120.736 121.223 0.205 0.000 2.766 47 L HA 0.201 4.544 4.340 0.006 0.000 0.242 47 L C 0.468 177.289 176.870 -0.083 0.000 1.136 47 L CA -0.201 54.634 54.840 -0.008 0.000 0.933 47 L CB -0.127 41.830 42.059 -0.169 0.000 1.241 47 L HN -0.152 nan 8.230 nan 0.000 0.522 48 K N 0.031 120.449 120.400 0.030 0.000 3.167 48 K HA -0.141 4.183 4.320 0.006 0.000 0.272 48 K C -0.584 175.929 176.600 -0.144 0.000 1.137 48 K CA 0.658 56.931 56.287 -0.023 0.000 0.800 48 K CB -1.681 30.835 32.500 0.028 0.000 1.253 48 K HN 0.224 nan 8.250 nan 0.000 0.497 49 I N 0.380 120.898 120.570 -0.087 0.000 2.447 49 I HA 0.179 4.353 4.170 0.006 0.000 0.287 49 I C -0.209 175.866 176.117 -0.071 0.000 1.023 49 I CA -1.073 60.154 61.300 -0.123 0.000 1.083 49 I CB 1.741 39.713 38.000 -0.047 0.000 1.245 49 I HN 0.002 nan 8.210 nan 0.000 0.434 50 D N 7.186 127.504 120.400 -0.138 0.000 2.249 50 D HA 0.339 4.983 4.640 0.006 0.000 0.246 50 D C -0.579 175.718 176.300 -0.005 0.000 1.114 50 D CA -0.191 53.791 54.000 -0.030 0.000 0.854 50 D CB 1.054 41.884 40.800 0.049 0.000 1.132 50 D HN 0.118 nan 8.370 nan 0.000 0.461 51 I N 2.843 123.413 120.570 0.000 0.000 2.331 51 I HA 0.225 4.398 4.170 0.006 0.000 0.292 51 I C -0.024 176.100 176.117 0.012 0.000 0.998 51 I CA -0.500 60.787 61.300 -0.022 0.000 1.267 51 I CB 0.965 38.946 38.000 -0.032 0.000 1.386 51 I HN 0.282 nan 8.210 nan 0.000 0.476 52 S N 7.044 122.755 115.700 0.017 0.000 2.596 52 S HA 0.429 4.903 4.470 0.006 0.000 0.318 52 S C -0.095 174.513 174.600 0.014 0.000 1.097 52 S CA -0.579 57.634 58.200 0.020 0.000 1.080 52 S CB 1.589 64.810 63.200 0.036 0.000 0.991 52 S HN 0.427 nan 8.310 nan 0.000 0.471 53 L N 3.582 124.806 121.223 0.003 0.000 2.433 53 L HA 0.160 4.504 4.340 0.006 0.000 0.284 53 L C 0.930 177.807 176.870 0.013 0.000 1.120 53 L CA 0.036 54.883 54.840 0.011 0.000 0.879 53 L CB 0.496 42.556 42.059 0.003 0.000 1.232 53 L HN 0.709 nan 8.230 nan 0.000 0.454 54 S N 2.773 118.486 115.700 0.021 0.000 2.395 54 S HA 0.124 4.597 4.470 0.006 0.000 0.225 54 S C 0.699 175.303 174.600 0.007 0.000 1.027 54 S CA 0.738 58.949 58.200 0.018 0.000 0.965 54 S CB 0.304 63.526 63.200 0.037 0.000 0.812 54 S HN 0.836 nan 8.310 nan 0.000 0.482 55 G N 0.215 109.015 108.800 0.001 0.000 2.601 55 G HA2 0.524 4.488 3.960 0.006 0.000 0.291 55 G HA3 0.524 4.488 3.960 0.006 0.000 0.291 55 G C -2.375 172.542 174.900 0.028 0.000 1.456 55 G CA -0.695 44.412 45.100 0.012 0.000 0.804 55 G HN 0.155 nan 8.290 nan 0.000 0.499 56 L N 0.385 121.638 121.223 0.051 0.000 2.415 56 L HA 0.741 5.085 4.340 0.006 0.000 0.268 56 L C -0.468 176.423 176.870 0.035 0.000 0.984 56 L CA -0.829 54.036 54.840 0.043 0.000 0.853 56 L CB 1.708 43.809 42.059 0.071 0.000 1.215 56 L HN 0.666 nan 8.230 nan 0.000 0.419 57 E N 5.044 125.258 120.200 0.024 0.000 2.156 57 E HA 0.546 4.899 4.350 0.006 0.000 0.279 57 E C -1.225 175.355 176.600 -0.032 0.000 0.965 57 E CA -0.445 55.992 56.400 0.060 0.000 0.789 57 E CB 1.057 30.856 29.700 0.166 0.000 1.098 57 E HN 0.708 nan 8.360 nan 0.000 0.397 58 I N 4.538 125.139 120.570 0.051 0.000 2.362 58 I HA 0.198 4.372 4.170 0.006 0.000 0.289 58 I C -0.553 175.708 176.117 0.241 0.000 0.994 58 I CA -0.876 60.447 61.300 0.039 0.000 1.158 58 I CB 0.944 38.959 38.000 0.025 0.000 1.315 58 I HN 0.576 nan 8.210 nan 0.000 0.451 59 W N 5.825 127.146 121.300 0.035 0.000 1.664 59 W HA 0.215 4.879 4.660 0.007 0.000 0.428 59 W C 1.339 177.921 176.519 0.105 0.000 0.726 59 W CA -0.705 56.662 57.345 0.036 0.000 1.774 59 W CB -0.667 28.788 29.460 -0.008 0.000 1.801 59 W HN 0.545 nan 8.180 nan 0.000 0.243 60 S N 0.492 116.361 115.700 0.282 0.000 2.368 60 S HA -0.124 4.349 4.470 0.006 0.000 0.224 60 S C 2.168 176.879 174.600 0.185 0.000 1.029 60 S CA 1.639 59.981 58.200 0.237 0.000 0.988 60 S CB -0.280 63.005 63.200 0.143 0.000 0.838 60 S HN 0.521 nan 8.310 nan 0.000 0.462 61 G N 2.400 111.231 108.800 0.053 0.000 2.496 61 G HA2 0.034 3.998 3.960 0.006 0.000 0.214 61 G HA3 0.034 3.998 3.960 0.006 0.000 0.214 61 G C 0.330 175.052 174.900 -0.297 0.000 1.234 61 G CA 0.719 45.778 45.100 -0.070 0.000 0.807 61 G HN 0.620 nan 8.290 nan 0.000 0.543 62 K N -0.776 119.437 120.400 -0.312 0.000 2.579 62 K HA 0.374 4.697 4.320 0.006 0.000 0.284 62 K C -2.041 174.352 176.600 -0.346 0.000 0.990 62 K CA -1.001 55.018 56.287 -0.447 0.000 0.880 62 K CB 1.263 33.568 32.500 -0.326 0.000 1.488 62 K HN -0.129 nan 8.250 nan 0.000 0.425 63 D N 0.975 121.213 120.400 -0.271 0.000 2.399 63 D HA 0.085 4.729 4.640 0.006 0.000 0.241 63 D C 0.502 176.350 176.300 -0.754 0.000 1.133 63 D CA -0.159 53.631 54.000 -0.350 0.000 0.890 63 D CB 0.951 41.716 40.800 -0.058 0.000 1.201 63 D HN 0.381 nan 8.370 nan 0.000 0.432 64 L N 1.860 122.156 121.223 -1.545 0.000 2.592 64 L HA 0.256 4.600 4.340 0.006 0.000 0.227 64 L C 0.624 177.086 176.870 -0.680 0.000 1.127 64 L CA 0.380 54.538 54.840 -1.137 0.000 0.884 64 L CB -0.632 40.557 42.059 -1.451 0.000 1.065 64 L HN 0.421 nan 8.230 nan 0.000 0.457 65 I N -6.373 113.901 120.570 -0.493 0.000 3.191 65 I HA 0.472 4.645 4.170 0.006 0.000 0.313 65 I C -1.127 174.976 176.117 -0.024 0.000 1.193 65 I CA -0.941 60.287 61.300 -0.120 0.000 0.968 65 I CB 2.033 40.078 38.000 0.076 0.000 1.262 65 I HN -0.342 nan 8.210 nan 0.000 0.456 66 D N 3.263 123.688 120.400 0.041 0.000 2.339 66 D HA 0.295 4.938 4.640 0.006 0.000 0.241 66 D C -0.422 175.941 176.300 0.105 0.000 1.183 66 D CA 0.045 54.079 54.000 0.057 0.000 0.859 66 D CB 2.007 42.839 40.800 0.053 0.000 1.067 66 D HN 0.290 nan 8.370 nan 0.000 0.484 67 V N 4.023 124.005 119.914 0.113 0.000 2.408 67 V HA 0.118 4.242 4.120 0.006 0.000 0.267 67 V C 0.673 176.845 176.094 0.130 0.000 1.047 67 V CA -0.317 62.070 62.300 0.145 0.000 0.937 67 V CB 0.758 32.662 31.823 0.136 0.000 0.999 67 V HN 0.350 nan 8.190 nan 0.000 0.472 68 E N 2.913 123.210 120.200 0.163 0.000 2.243 68 E HA 0.614 4.968 4.350 0.006 0.000 0.260 68 E C 0.990 177.721 176.600 0.219 0.000 0.985 68 E CA -0.408 56.079 56.400 0.145 0.000 0.858 68 E CB 1.637 31.406 29.700 0.115 0.000 1.210 68 E HN 0.575 nan 8.360 nan 0.000 0.411 69 A N 1.108 124.028 122.820 0.167 0.000 2.019 69 A HA -0.089 4.234 4.320 0.006 0.000 0.219 69 A C 1.380 179.130 177.584 0.276 0.000 1.164 69 A CA 0.808 52.968 52.037 0.206 0.000 0.644 69 A CB -0.105 18.960 19.000 0.109 0.000 0.805 69 A HN 0.339 nan 8.150 nan 0.000 0.449 70 S N -0.121 115.674 115.700 0.159 0.000 2.430 70 S HA 0.443 4.916 4.470 0.006 0.000 0.282 70 S C 1.277 175.848 174.600 -0.049 0.000 1.186 70 S CA 0.058 58.293 58.200 0.058 0.000 1.060 70 S CB 0.701 63.920 63.200 0.032 0.000 0.966 70 S HN 0.652 nan 8.310 nan 0.000 0.501 71 A N 5.316 127.951 122.820 -0.308 0.000 1.940 71 A HA 0.043 4.366 4.320 0.006 0.000 0.219 71 A C 2.165 179.516 177.584 -0.388 0.000 1.176 71 A CA 1.817 53.369 52.037 -0.810 0.000 0.631 71 A CB -1.372 17.016 19.000 -1.021 0.000 0.814 71 A HN 0.962 nan 8.150 nan 0.000 0.446 72 G N -0.166 108.498 108.800 -0.228 0.000 2.422 72 G HA2 -0.256 3.707 3.960 0.006 0.000 0.218 72 G HA3 -0.256 3.707 3.960 0.006 0.000 0.218 72 G C 1.377 176.236 174.900 -0.069 0.000 1.146 72 G CA 1.105 46.116 45.100 -0.148 0.000 0.769 72 G HN 0.544 nan 8.290 nan 0.000 0.547 73 N N 0.260 118.944 118.700 -0.026 0.000 2.300 73 N HA -0.041 4.703 4.740 0.006 0.000 0.179 73 N C 2.345 177.899 175.510 0.073 0.000 1.016 73 N CA 1.317 54.388 53.050 0.035 0.000 0.876 73 N CB -0.592 37.923 38.487 0.047 0.000 0.979 73 N HN 0.193 nan 8.380 nan 0.000 0.432 74 T N 1.677 116.266 114.554 0.059 0.000 2.777 74 T HA -0.074 4.279 4.350 0.006 0.000 0.266 74 T C 1.953 176.752 174.700 0.165 0.000 1.040 74 T CA 0.549 62.726 62.100 0.127 0.000 1.141 74 T CB -0.307 68.661 68.868 0.167 0.000 0.868 74 T HN 0.075 nan 8.240 nan 0.000 0.444 75 L N 1.554 122.820 121.223 0.071 0.000 2.017 75 L HA -0.021 4.322 4.340 0.006 0.000 0.208 75 L C 2.356 179.385 176.870 0.265 0.000 1.073 75 L CA 1.943 56.862 54.840 0.133 0.000 0.745 75 L CB -0.547 41.449 42.059 -0.105 0.000 0.894 75 L HN 0.114 nan 8.230 nan 0.000 0.432 76 K N -1.150 119.363 120.400 0.190 0.000 2.026 76 K HA -0.156 4.167 4.320 0.006 0.000 0.208 76 K C 2.132 178.889 176.600 0.262 0.000 1.048 76 K CA 1.725 58.168 56.287 0.259 0.000 0.929 76 K CB -0.241 32.368 32.500 0.181 0.000 0.713 76 K HN 0.350 nan 8.250 nan 0.000 0.439 77 S N 0.313 116.160 115.700 0.244 0.000 2.370 77 S HA -0.153 4.321 4.470 0.006 0.000 0.226 77 S C 1.519 176.348 174.600 0.382 0.000 1.033 77 S CA 1.400 59.759 58.200 0.265 0.000 1.011 77 S CB -0.464 62.875 63.200 0.231 0.000 0.852 77 S HN 0.430 nan 8.310 nan 0.000 0.457 78 F N 2.377 122.496 119.950 0.282 0.000 2.102 78 F HA 0.005 4.536 4.527 0.006 0.000 0.298 78 F C 2.267 178.321 175.800 0.424 0.000 1.105 78 F CA 1.335 59.567 58.000 0.386 0.000 1.239 78 F CB -1.104 38.074 39.000 0.295 0.000 0.991 78 F HN 0.203 nan 8.300 nan 0.000 0.474 79 G N -0.351 108.588 108.800 0.231 0.000 2.440 79 G HA2 -0.259 3.704 3.960 0.006 0.000 0.218 79 G HA3 -0.259 3.704 3.960 0.006 0.000 0.218 79 G C 1.552 176.469 174.900 0.028 0.000 1.154 79 G CA 0.915 46.057 45.100 0.070 0.000 0.767 79 G HN 0.473 nan 8.290 nan 0.000 0.552 80 E N -0.922 119.355 120.200 0.128 0.000 2.150 80 E HA -0.103 4.251 4.350 0.006 0.000 0.193 80 E C 1.999 178.671 176.600 0.119 0.000 0.985 80 E CA 0.717 57.178 56.400 0.102 0.000 0.814 80 E CB -0.187 29.590 29.700 0.130 0.000 0.752 80 E HN 0.678 nan 8.360 nan 0.000 0.466 81 W N 1.672 122.987 121.300 0.026 0.000 2.436 81 W HA -0.052 4.611 4.660 0.005 0.000 0.284 81 W C 2.088 178.603 176.519 -0.007 0.000 1.225 81 W CA 0.732 58.106 57.345 0.048 0.000 1.271 81 W CB 0.117 29.663 29.460 0.143 0.000 1.114 81 W HN -0.186 nan 8.180 nan 0.000 0.559 82 R N 0.900 121.243 120.500 -0.263 0.000 2.080 82 R HA -0.161 4.182 4.340 0.006 0.000 0.236 82 R C 2.162 178.196 176.300 -0.444 0.000 1.137 82 R CA 1.980 57.758 56.100 -0.537 0.000 0.943 82 R CB -1.174 28.894 30.300 -0.386 0.000 0.846 82 R HN 0.300 nan 8.270 nan 0.000 0.431 83 A N 0.704 123.360 122.820 -0.274 0.000 1.969 83 A HA -0.138 4.185 4.320 0.006 0.000 0.218 83 A C 2.137 179.614 177.584 -0.178 0.000 1.169 83 A CA 1.379 53.281 52.037 -0.225 0.000 0.635 83 A CB -0.271 18.650 19.000 -0.132 0.000 0.810 83 A HN 0.290 nan 8.150 nan 0.000 0.445 84 K N -1.279 119.034 120.400 -0.145 0.000 2.137 84 K HA -0.089 4.234 4.320 0.006 0.000 0.202 84 K C 1.360 177.955 176.600 -0.009 0.000 1.052 84 K CA 1.457 57.729 56.287 -0.025 0.000 0.961 84 K CB 0.033 32.534 32.500 0.001 0.000 0.741 84 K HN 0.463 nan 8.250 nan 0.000 0.452 85 D N -0.350 119.873 120.400 -0.294 0.000 3.136 85 D HA -0.082 4.561 4.640 0.006 0.000 0.254 85 D C 1.738 177.823 176.300 -0.359 0.000 1.563 85 D CA 0.116 53.941 54.000 -0.292 0.000 1.225 85 D CB -0.460 40.050 40.800 -0.484 0.000 1.079 85 D HN 0.003 nan 8.370 nan 0.000 0.314 86 L N 1.776 122.562 121.223 -0.729 0.000 2.034 86 L HA -0.161 4.182 4.340 0.006 0.000 0.217 86 L C 2.422 179.160 176.870 -0.221 0.000 1.077 86 L CA 2.276 56.834 54.840 -0.470 0.000 0.769 86 L CB -1.056 40.606 42.059 -0.661 0.000 0.890 86 L HN 0.508 nan 8.230 nan 0.000 0.435 87 I N -3.778 116.606 120.570 -0.310 0.000 2.530 87 I HA -0.257 3.916 4.170 0.006 0.000 0.257 87 I C 1.760 177.683 176.117 -0.323 0.000 1.179 87 I CA 1.545 62.670 61.300 -0.292 0.000 1.440 87 I CB -0.889 36.841 38.000 -0.449 0.000 1.087 87 I HN 0.314 nan 8.210 nan 0.000 0.440 88 H N 0.676 119.706 119.070 -0.066 0.000 2.548 88 H HA 0.199 4.758 4.556 0.006 0.000 0.265 88 H C 1.844 177.159 175.328 -0.022 0.000 0.969 88 H CA 0.466 56.487 56.048 -0.045 0.000 1.155 88 H CB 0.240 29.969 29.762 -0.055 0.000 1.394 88 H HN 0.426 nan 8.280 nan 0.000 0.570 89 R N -0.098 120.429 120.500 0.046 0.000 2.121 89 R HA 0.178 4.522 4.340 0.006 0.000 0.206 89 R C -0.111 176.212 176.300 0.039 0.000 1.094 89 R CA 0.580 56.708 56.100 0.047 0.000 1.055 89 R CB 0.881 31.204 30.300 0.038 0.000 0.964 89 R HN -0.054 nan 8.270 nan 0.000 0.473 90 I N 0.663 121.255 120.570 0.036 0.000 2.499 90 I HA 0.277 4.450 4.170 0.006 0.000 0.288 90 I C -0.672 175.552 176.117 0.178 0.000 1.048 90 I CA -0.595 60.739 61.300 0.056 0.000 1.062 90 I CB 1.897 39.880 38.000 -0.029 0.000 1.238 90 I HN -0.038 nan 8.210 nan 0.000 0.426 91 S N 6.948 122.723 115.700 0.124 0.000 2.481 91 S HA 0.403 4.877 4.470 0.006 0.000 0.276 91 S C -0.234 174.483 174.600 0.195 0.000 1.247 91 S CA -0.152 58.113 58.200 0.108 0.000 1.053 91 S CB -0.153 63.068 63.200 0.034 0.000 0.925 91 S HN 0.721 nan 8.310 nan 0.000 0.491 92 H N 1.274 120.319 119.070 -0.042 0.000 2.948 92 H HA 0.409 4.969 4.556 0.006 0.000 0.315 92 H C -1.069 174.239 175.328 -0.033 0.000 1.360 92 H CA -0.979 55.053 56.048 -0.027 0.000 1.125 92 H CB 0.397 30.151 29.762 -0.014 0.000 1.844 92 H HN 0.379 nan 8.280 nan 0.000 0.529 93 D N -0.337 120.023 120.400 -0.066 0.000 2.388 93 D HA 0.049 4.692 4.640 0.006 0.000 0.208 93 D C 0.151 176.403 176.300 -0.081 0.000 1.035 93 D CA 0.491 54.426 54.000 -0.107 0.000 0.875 93 D CB 1.124 41.905 40.800 -0.031 0.000 0.984 93 D HN 0.505 nan 8.370 nan 0.000 0.508 94 N N -0.040 118.683 118.700 0.040 0.000 2.504 94 N HA 0.417 5.160 4.740 0.006 0.000 0.268 94 N C -2.009 173.662 175.510 0.269 0.000 1.184 94 N CA -0.298 52.815 53.050 0.105 0.000 0.875 94 N CB 2.476 41.006 38.487 0.072 0.000 1.630 94 N HN -0.100 nan 8.380 nan 0.000 0.486 95 A N 2.112 125.099 122.820 0.279 0.000 2.414 95 A HA 0.626 4.950 4.320 0.006 0.000 0.306 95 A C -1.257 176.595 177.584 0.447 0.000 1.054 95 A CA -0.556 51.693 52.037 0.354 0.000 0.724 95 A CB 1.710 20.933 19.000 0.372 0.000 1.267 95 A HN 0.551 nan 8.150 nan 0.000 0.418 96 Q N 0.921 120.938 119.800 0.361 0.000 2.353 96 Q HA 0.459 4.802 4.340 0.006 0.000 0.268 96 Q C -1.544 174.464 176.000 0.014 0.000 1.045 96 Q CA -0.755 55.188 55.803 0.235 0.000 0.811 96 Q CB 2.430 31.247 28.738 0.132 0.000 1.305 96 Q HN 0.667 nan 8.270 nan 0.000 0.447 97 L N 3.016 124.031 121.223 -0.346 0.000 2.275 97 L HA 0.381 4.725 4.340 0.006 0.000 0.288 97 L C -1.299 175.400 176.870 -0.285 0.000 1.046 97 L CA -0.330 54.126 54.840 -0.641 0.000 0.805 97 L CB 0.723 42.032 42.059 -1.250 0.000 1.193 97 L HN 0.433 nan 8.230 nan 0.000 0.426 98 L N 5.013 126.096 121.223 -0.232 0.000 2.287 98 L HA 0.540 4.884 4.340 0.006 0.000 0.287 98 L C -0.143 176.652 176.870 -0.125 0.000 1.022 98 L CA 0.055 54.830 54.840 -0.108 0.000 0.814 98 L CB 1.264 43.283 42.059 -0.065 0.000 1.217 98 L HN 0.792 nan 8.230 nan 0.000 0.420 99 T N 2.107 116.614 114.554 -0.078 0.000 2.903 99 T HA 0.623 4.977 4.350 0.006 0.000 0.299 99 T C 0.495 175.130 174.700 -0.109 0.000 1.093 99 T CA 0.083 62.120 62.100 -0.104 0.000 1.002 99 T CB 1.751 70.542 68.868 -0.129 0.000 1.127 99 T HN 0.627 nan 8.240 nan 0.000 0.488 100 A N 2.489 125.245 122.820 -0.107 0.000 2.275 100 A HA 0.350 4.674 4.320 0.006 0.000 0.212 100 A C 1.030 178.508 177.584 -0.177 0.000 1.201 100 A CA 0.015 51.987 52.037 -0.107 0.000 0.843 100 A CB -0.367 18.586 19.000 -0.078 0.000 0.873 100 A HN 0.761 nan 8.150 nan 0.000 0.492 101 T N 1.213 115.605 114.554 -0.271 0.000 2.916 101 T HA 0.208 4.562 4.350 0.006 0.000 0.303 101 T C -0.369 174.040 174.700 -0.485 0.000 1.025 101 T CA 0.216 62.106 62.100 -0.351 0.000 1.142 101 T CB 0.850 69.465 68.868 -0.421 0.000 0.947 101 T HN 0.367 nan 8.240 nan 0.000 0.544 102 D N 2.248 122.474 120.400 -0.291 0.000 2.380 102 D HA 0.261 4.905 4.640 0.006 0.000 0.230 102 D C -0.536 175.675 176.300 -0.147 0.000 1.154 102 D CA -0.541 53.331 54.000 -0.213 0.000 0.859 102 D CB -0.015 40.730 40.800 -0.092 0.000 1.045 102 D HN 0.173 nan 8.370 nan 0.000 0.495 103 F N 2.527 122.474 119.950 -0.005 0.000 2.518 103 F HA 0.121 4.651 4.527 0.006 0.000 0.359 103 F C 1.126 176.920 175.800 -0.010 0.000 1.118 103 F CA -0.718 57.277 58.000 -0.008 0.000 1.287 103 F CB 0.196 39.188 39.000 -0.013 0.000 1.132 103 F HN 0.359 nan 8.300 nan 0.000 0.587 104 D N 0.406 120.930 120.400 0.207 0.000 2.362 104 D HA 0.501 5.144 4.640 0.006 0.000 0.242 104 D C 0.606 176.952 176.300 0.077 0.000 1.132 104 D CA 0.248 54.309 54.000 0.103 0.000 0.907 104 D CB 0.996 41.838 40.800 0.070 0.000 1.195 104 D HN 0.883 nan 8.370 nan 0.000 0.429 105 G N 0.196 109.024 108.800 0.047 0.000 2.660 105 G HA2 0.244 4.207 3.960 0.006 0.000 0.215 105 G HA3 0.244 4.207 3.960 0.006 0.000 0.215 105 G C -0.038 174.879 174.900 0.028 0.000 1.345 105 G CA -0.095 45.022 45.100 0.028 0.000 0.877 105 G HN 1.320 nan 8.290 nan 0.000 0.549 106 A N 0.083 122.910 122.820 0.012 0.000 3.197 106 A HA 0.633 4.956 4.320 0.006 0.000 0.263 106 A C 0.730 178.314 177.584 -0.000 0.000 1.524 106 A CA 1.148 53.186 52.037 0.002 0.000 1.176 106 A CB -0.520 18.473 19.000 -0.010 0.000 1.096 106 A HN 1.366 nan 8.150 nan 0.000 0.655 107 T N 1.100 115.676 114.554 0.036 0.000 2.756 107 T HA 0.437 4.791 4.350 0.006 0.000 0.290 107 T C 1.062 175.845 174.700 0.139 0.000 0.985 107 T CA -0.262 61.866 62.100 0.047 0.000 0.955 107 T CB 0.738 69.609 68.868 0.005 0.000 0.930 107 T HN 0.528 nan 8.240 nan 0.000 0.451 108 I N -0.199 120.397 120.570 0.043 0.000 4.082 108 I HA 0.621 4.795 4.170 0.006 0.000 0.337 108 I C 0.696 176.888 176.117 0.124 0.000 1.352 108 I CA -0.511 60.817 61.300 0.047 0.000 1.097 108 I CB 0.573 38.400 38.000 -0.288 0.000 1.048 108 I HN 0.628 nan 8.210 nan 0.000 0.393 109 G N 1.548 110.391 108.800 0.073 0.000 2.667 109 G HA2 0.611 4.575 3.960 0.006 0.000 0.294 109 G HA3 0.611 4.575 3.960 0.006 0.000 0.294 109 G C -2.346 172.557 174.900 0.005 0.000 1.467 109 G CA -0.493 44.651 45.100 0.074 0.000 0.852 109 G HN 0.049 nan 8.290 nan 0.000 0.521 110 L N 0.321 121.542 121.223 -0.003 0.000 2.545 110 L HA 0.926 5.269 4.340 0.006 0.000 0.258 110 L C -0.565 176.297 176.870 -0.012 0.000 0.942 110 L CA -0.083 54.724 54.840 -0.054 0.000 0.855 110 L CB 2.014 43.949 42.059 -0.208 0.000 1.374 110 L HN 1.685 nan 8.230 nan 0.000 0.411 111 A N 2.309 125.116 122.820 -0.021 0.000 2.606 111 A HA 0.721 5.044 4.320 0.006 0.000 0.293 111 A C -1.934 175.601 177.584 -0.081 0.000 1.082 111 A CA -0.504 51.542 52.037 0.015 0.000 0.685 111 A CB 0.812 19.928 19.000 0.194 0.000 1.284 111 A HN 0.511 nan 8.150 nan 0.000 0.408 112 Y N 0.058 120.389 120.300 0.053 0.000 2.326 112 Y HA 0.403 4.956 4.550 0.006 0.000 0.333 112 Y C 0.674 176.571 175.900 -0.005 0.000 1.240 112 Y CA 0.266 58.374 58.100 0.014 0.000 1.365 112 Y CB 1.000 39.477 38.460 0.028 0.000 1.289 112 Y HN 0.376 nan 8.280 nan 0.000 0.548 113 V N 2.186 122.169 119.914 0.115 0.000 2.427 113 V HA 0.541 4.665 4.120 0.006 0.000 0.286 113 V C 0.083 176.165 176.094 -0.021 0.000 1.034 113 V CA -0.923 61.385 62.300 0.013 0.000 0.893 113 V CB 0.677 32.466 31.823 -0.057 0.000 0.982 113 V HN 0.960 nan 8.190 nan 0.000 0.452 114 A N 4.260 126.990 122.820 -0.150 0.000 2.416 114 A HA -0.093 4.231 4.320 0.006 0.000 0.293 114 A C 0.816 178.394 177.584 -0.010 0.000 1.452 114 A CA 0.855 52.719 52.037 -0.288 0.000 0.738 114 A CB -1.701 17.186 19.000 -0.188 0.000 1.123 114 A HN 1.861 nan 8.150 nan 0.000 0.389 115 S N -1.169 114.547 115.700 0.027 0.000 3.031 115 S HA 0.505 4.978 4.470 0.006 0.000 0.253 115 S C 0.172 174.812 174.600 0.067 0.000 0.996 115 S CA 0.487 58.720 58.200 0.055 0.000 1.098 115 S CB -0.038 63.175 63.200 0.023 0.000 1.042 115 S HN 1.476 nan 8.310 nan 0.000 0.593 116 M N 2.217 121.904 119.600 0.145 0.000 2.260 116 M HA 0.271 4.754 4.480 0.006 0.000 0.348 116 M C 0.831 177.156 176.300 0.041 0.000 1.342 116 M CA 0.494 55.861 55.300 0.112 0.000 1.040 116 M CB -1.037 31.686 32.600 0.205 0.000 1.810 116 M HN 0.687 nan 8.290 nan 0.000 0.453 117 c N 1.239 119.830 118.600 -0.015 0.000 5.538 117 c HA -0.184 4.389 4.570 0.006 0.000 0.254 117 c C 0.754 174.795 174.090 -0.081 0.000 1.712 117 c CA 0.292 56.586 56.329 -0.059 0.000 1.530 117 c CB -3.043 39.437 42.510 -0.050 0.000 2.410 117 c HN 1.004 nan 8.230 nan 0.000 0.564 118 N N 2.362 121.019 118.700 -0.072 0.000 2.452 118 N HA 0.164 4.907 4.740 0.006 0.000 0.266 118 N C -0.883 174.547 175.510 -0.133 0.000 1.209 118 N CA -0.966 52.024 53.050 -0.100 0.000 0.929 118 N CB 1.267 39.687 38.487 -0.111 0.000 1.063 118 N HN 0.212 nan 8.380 nan 0.000 0.472 119 P HA -0.210 nan 4.420 nan 0.000 0.215 119 P C 0.723 177.921 177.300 -0.169 0.000 1.163 119 P CA 2.350 65.350 63.100 -0.167 0.000 0.894 119 P CB 0.157 31.770 31.700 -0.145 0.000 0.791 120 K N -1.339 118.966 120.400 -0.159 0.000 2.374 120 K HA 0.149 4.472 4.320 0.006 0.000 0.196 120 K C 1.540 177.997 176.600 -0.238 0.000 1.023 120 K CA 0.367 56.561 56.287 -0.155 0.000 1.103 120 K CB 0.236 32.669 32.500 -0.112 0.000 0.848 120 K HN 0.042 nan 8.250 nan 0.000 0.528 121 R N 0.080 120.398 120.500 -0.304 0.000 2.469 121 R HA 0.128 4.471 4.340 0.006 0.000 0.250 121 R C 0.440 176.668 176.300 -0.121 0.000 0.909 121 R CA -0.039 55.747 56.100 -0.524 0.000 1.050 121 R CB 0.964 30.816 30.300 -0.745 0.000 1.256 121 R HN -0.033 nan 8.270 nan 0.000 0.550 122 S N 1.913 117.585 115.700 -0.047 0.000 4.069 122 S HA 0.200 4.673 4.470 0.006 0.000 0.192 122 S C -0.126 174.546 174.600 0.120 0.000 1.441 122 S CA -0.472 57.751 58.200 0.038 0.000 0.994 122 S CB -0.711 62.477 63.200 -0.019 0.000 1.456 122 S HN 0.183 nan 8.310 nan 0.000 0.458 123 V N -0.611 119.451 119.914 0.246 0.000 3.188 123 V HA 1.060 5.184 4.120 0.006 0.000 0.305 123 V C 0.010 176.337 176.094 0.389 0.000 1.232 123 V CA -0.531 61.983 62.300 0.356 0.000 1.043 123 V CB 1.469 33.529 31.823 0.395 0.000 1.068 123 V HN 0.409 nan 8.190 nan 0.000 0.439 124 G N -0.401 108.632 108.800 0.388 0.000 2.695 124 G HA2 0.694 4.657 3.960 0.006 0.000 0.290 124 G HA3 0.694 4.657 3.960 0.006 0.000 0.290 124 G C -2.023 172.977 174.900 0.167 0.000 1.410 124 G CA -0.731 44.516 45.100 0.246 0.000 0.844 124 G HN 1.196 nan 8.290 nan 0.000 0.478 125 V N 0.981 120.947 119.914 0.086 0.000 2.638 125 V HA 0.689 4.812 4.120 0.006 0.000 0.306 125 V C -0.610 175.552 176.094 0.114 0.000 1.052 125 V CA -0.680 61.641 62.300 0.035 0.000 0.885 125 V CB 1.572 33.394 31.823 -0.001 0.000 0.999 125 V HN 0.860 nan 8.190 nan 0.000 0.424 126 I N 3.441 124.090 120.570 0.132 0.000 2.619 126 I HA 0.585 4.759 4.170 0.006 0.000 0.292 126 I C -0.677 175.551 176.117 0.184 0.000 1.100 126 I CA -0.453 60.955 61.300 0.181 0.000 1.043 126 I CB 2.028 40.113 38.000 0.141 0.000 1.239 126 I HN 0.758 nan 8.210 nan 0.000 0.420 127 Q N 4.693 124.629 119.800 0.227 0.000 2.267 127 Q HA 0.128 4.472 4.340 0.006 0.000 0.255 127 Q C -0.590 175.530 176.000 0.199 0.000 0.923 127 Q CA -0.346 55.526 55.803 0.115 0.000 0.925 127 Q CB 1.227 29.995 28.738 0.050 0.000 1.195 127 Q HN 0.703 nan 8.270 nan 0.000 0.417 128 D N 2.277 122.743 120.400 0.110 0.000 2.662 128 D HA -0.024 4.619 4.640 0.006 0.000 0.228 128 D C 0.670 177.026 176.300 0.092 0.000 1.093 128 D CA 0.189 54.270 54.000 0.135 0.000 1.075 128 D CB -0.203 40.693 40.800 0.160 0.000 1.122 128 D HN 0.635 nan 8.370 nan 0.000 0.475 129 H N -0.971 118.141 119.070 0.069 0.000 2.555 129 H HA 0.196 4.756 4.556 0.006 0.000 0.269 129 H C 0.377 175.734 175.328 0.049 0.000 0.988 129 H CA -0.061 56.009 56.048 0.036 0.000 1.178 129 H CB 0.242 30.016 29.762 0.020 0.000 1.373 129 H HN 0.063 nan 8.280 nan 0.000 0.588 130 S N -0.635 114.983 115.700 -0.137 0.000 2.618 130 S HA 0.342 4.815 4.470 0.006 0.000 0.277 130 S C 0.820 175.475 174.600 0.092 0.000 1.138 130 S CA -0.301 57.880 58.200 -0.032 0.000 0.844 130 S CB 1.331 64.476 63.200 -0.091 0.000 1.127 130 S HN 0.397 nan 8.310 nan 0.000 0.474 131 S N 0.903 116.652 115.700 0.081 0.000 2.501 131 S HA 0.161 4.634 4.470 0.006 0.000 0.220 131 S C 0.369 175.132 174.600 0.272 0.000 0.997 131 S CA 0.042 58.315 58.200 0.122 0.000 0.919 131 S CB -0.283 62.928 63.200 0.019 0.000 0.778 131 S HN 0.524 nan 8.310 nan 0.000 0.523 132 V N 4.261 124.272 119.914 0.163 0.000 2.389 132 V HA 0.215 4.339 4.120 0.006 0.000 0.264 132 V C 1.548 177.669 176.094 0.044 0.000 1.049 132 V CA -0.566 61.795 62.300 0.101 0.000 0.932 132 V CB 0.569 32.407 31.823 0.024 0.000 1.011 132 V HN 0.430 nan 8.190 nan 0.000 0.475 133 N N 5.010 123.683 118.700 -0.045 0.000 2.094 133 N HA -0.217 4.527 4.740 0.006 0.000 0.191 133 N C 1.967 177.280 175.510 -0.330 0.000 1.023 133 N CA 1.960 54.721 53.050 -0.482 0.000 0.857 133 N CB 0.066 38.168 38.487 -0.641 0.000 1.013 133 N HN 0.694 nan 8.380 nan 0.000 0.426 134 R N 0.110 120.495 120.500 -0.192 0.000 2.091 134 R HA -0.134 4.209 4.340 0.006 0.000 0.238 134 R C 2.125 178.342 176.300 -0.139 0.000 1.136 134 R CA 1.109 57.114 56.100 -0.159 0.000 0.959 134 R CB -0.163 30.066 30.300 -0.119 0.000 0.856 134 R HN 0.136 nan 8.270 nan 0.000 0.437 135 L N 0.080 121.235 121.223 -0.113 0.000 2.046 135 L HA -0.133 4.210 4.340 0.006 0.000 0.208 135 L C 2.353 179.158 176.870 -0.109 0.000 1.077 135 L CA 1.234 56.029 54.840 -0.076 0.000 0.747 135 L CB -0.594 41.441 42.059 -0.040 0.000 0.896 135 L HN 0.038 nan 8.230 nan 0.000 0.432 136 V N -0.561 119.218 119.914 -0.225 0.000 2.358 136 V HA -0.221 3.902 4.120 0.006 0.000 0.246 136 V C 2.683 178.714 176.094 -0.106 0.000 1.047 136 V CA 1.398 63.570 62.300 -0.213 0.000 1.035 136 V CB -1.237 30.469 31.823 -0.195 0.000 0.658 136 V HN 0.466 nan 8.190 nan 0.000 0.452 137 A N -0.031 122.689 122.820 -0.166 0.000 1.978 137 A HA -0.181 4.142 4.320 0.006 0.000 0.220 137 A C 2.201 179.751 177.584 -0.056 0.000 1.170 137 A CA 1.849 53.812 52.037 -0.123 0.000 0.636 137 A CB -0.570 18.331 19.000 -0.166 0.000 0.810 137 A HN 0.517 nan 8.150 nan 0.000 0.448 138 I N -0.513 120.019 120.570 -0.065 0.000 2.252 138 I HA -0.209 3.965 4.170 0.006 0.000 0.245 138 I C 2.474 178.609 176.117 0.029 0.000 1.102 138 I CA 1.735 63.002 61.300 -0.055 0.000 1.385 138 I CB -0.564 37.392 38.000 -0.072 0.000 1.064 138 I HN 0.273 nan 8.210 nan 0.000 0.414 139 T N 1.255 115.851 114.554 0.071 0.000 2.821 139 T HA -0.159 4.195 4.350 0.006 0.000 0.267 139 T C 1.847 176.634 174.700 0.146 0.000 1.046 139 T CA 1.068 63.231 62.100 0.105 0.000 1.139 139 T CB -0.310 68.671 68.868 0.188 0.000 0.871 139 T HN 0.182 nan 8.240 nan 0.000 0.454 140 L N 1.728 123.020 121.223 0.116 0.000 2.012 140 L HA 0.040 4.383 4.340 0.006 0.000 0.210 140 L C 2.617 179.602 176.870 0.192 0.000 1.073 140 L CA 2.029 56.946 54.840 0.127 0.000 0.748 140 L CB -1.086 41.017 42.059 0.073 0.000 0.891 140 L HN 0.218 nan 8.230 nan 0.000 0.431 141 A N -1.585 121.353 122.820 0.197 0.000 1.933 141 A HA -0.298 4.026 4.320 0.006 0.000 0.218 141 A C 2.274 180.061 177.584 0.337 0.000 1.175 141 A CA 1.794 54.030 52.037 0.332 0.000 0.628 141 A CB -1.100 17.978 19.000 0.131 0.000 0.814 141 A HN 0.773 nan 8.150 nan 0.000 0.444 142 H N -0.442 118.690 119.070 0.103 0.000 2.321 142 H HA -0.103 4.456 4.556 0.005 0.000 0.300 142 H C 1.971 177.321 175.328 0.038 0.000 1.087 142 H CA 1.768 57.846 56.048 0.050 0.000 1.319 142 H CB 0.156 29.924 29.762 0.009 0.000 1.379 142 H HN 0.382 nan 8.280 nan 0.000 0.501 143 E N 0.301 120.705 120.200 0.340 0.000 2.106 143 E HA -0.148 4.206 4.350 0.006 0.000 0.192 143 E C 2.333 179.078 176.600 0.241 0.000 0.984 143 E CA 0.964 57.555 56.400 0.317 0.000 0.806 143 E CB -0.245 29.614 29.700 0.265 0.000 0.750 143 E HN 0.629 nan 8.360 nan 0.000 0.458 144 M N 0.500 120.238 119.600 0.231 0.000 2.159 144 M HA -0.122 4.361 4.480 0.006 0.000 0.263 144 M C 2.324 178.737 176.300 0.189 0.000 1.063 144 M CA 1.626 57.042 55.300 0.194 0.000 1.110 144 M CB -0.280 32.420 32.600 0.167 0.000 1.374 144 M HN 0.073 nan 8.290 nan 0.000 0.411 145 A N -0.690 122.268 122.820 0.230 0.000 1.972 145 A HA -0.186 4.138 4.320 0.006 0.000 0.219 145 A C 1.817 179.384 177.584 -0.027 0.000 1.169 145 A CA 1.483 53.580 52.037 0.100 0.000 0.635 145 A CB -0.935 18.115 19.000 0.084 0.000 0.810 145 A HN 0.432 nan 8.150 nan 0.000 0.446 146 H N 0.192 119.283 119.070 0.035 0.000 2.387 146 H HA -0.079 4.481 4.556 0.006 0.000 0.299 146 H C 1.885 177.182 175.328 -0.051 0.000 1.090 146 H CA 1.473 57.511 56.048 -0.017 0.000 1.332 146 H CB -0.454 29.332 29.762 0.040 0.000 1.386 146 H HN 0.682 nan 8.280 nan 0.000 0.516 147 N N 0.237 119.006 118.700 0.114 0.000 2.223 147 N HA -0.087 4.656 4.740 0.006 0.000 0.185 147 N C 1.132 176.570 175.510 -0.120 0.000 1.016 147 N CA 0.339 53.416 53.050 0.045 0.000 0.863 147 N CB 0.004 38.545 38.487 0.091 0.000 0.983 147 N HN 0.185 nan 8.380 nan 0.000 0.429 148 L N 0.097 121.232 121.223 -0.146 0.000 2.660 148 L HA 0.184 4.527 4.340 0.006 0.000 0.238 148 L C 1.149 177.594 176.870 -0.707 0.000 1.161 148 L CA -0.112 54.545 54.840 -0.305 0.000 0.937 148 L CB -0.220 41.809 42.059 -0.050 0.000 1.122 148 L HN 0.255 nan 8.230 nan 0.000 0.435 149 G N 0.341 108.777 108.800 -0.606 0.000 2.159 149 G HA2 -0.277 3.686 3.960 0.006 0.000 0.256 149 G HA3 -0.277 3.686 3.960 0.006 0.000 0.256 149 G C 0.357 175.142 174.900 -0.192 0.000 0.977 149 G CA 0.288 45.098 45.100 -0.485 0.000 0.652 149 G HN 0.310 nan 8.290 nan 0.000 0.531 150 V N -1.021 118.818 119.914 -0.125 0.000 2.686 150 V HA 0.868 4.991 4.120 0.006 0.000 0.295 150 V C 0.524 176.628 176.094 0.017 0.000 1.057 150 V CA 0.415 62.674 62.300 -0.068 0.000 1.012 150 V CB 1.697 33.453 31.823 -0.112 0.000 1.006 150 V HN 1.024 nan 8.190 nan 0.000 0.477 151 S N 2.446 118.155 115.700 0.015 0.000 2.747 151 S HA 0.528 5.001 4.470 0.006 0.000 0.300 151 S C -0.079 174.573 174.600 0.087 0.000 1.121 151 S CA -0.666 57.548 58.200 0.024 0.000 0.995 151 S CB 0.742 63.933 63.200 -0.016 0.000 1.113 151 S HN 0.984 nan 8.310 nan 0.000 0.547 152 H N 0.909 120.044 119.070 0.109 0.000 2.771 152 H HA 0.142 4.701 4.556 0.006 0.000 0.364 152 H C -0.249 175.116 175.328 0.062 0.000 1.133 152 H CA -0.478 55.622 56.048 0.087 0.000 1.423 152 H CB 0.350 30.189 29.762 0.129 0.000 1.425 152 H HN 0.539 nan 8.280 nan 0.000 0.606 153 D N 1.905 122.424 120.400 0.197 0.000 2.372 153 D HA 0.058 4.702 4.640 0.006 0.000 0.243 153 D C 0.350 176.715 176.300 0.109 0.000 1.121 153 D CA 0.218 54.291 54.000 0.121 0.000 0.898 153 D CB 0.950 41.805 40.800 0.092 0.000 1.202 153 D HN 0.684 nan 8.370 nan 0.000 0.428 154 E N -0.564 119.685 120.200 0.081 0.000 2.423 154 E HA 0.526 4.879 4.350 0.006 0.000 0.280 154 E C 0.494 177.124 176.600 0.049 0.000 1.030 154 E CA -0.983 55.456 56.400 0.065 0.000 0.812 154 E CB 0.864 30.605 29.700 0.067 0.000 1.313 154 E HN 0.404 nan 8.360 nan 0.000 0.456 155 G N 1.355 110.179 108.800 0.039 0.000 2.622 155 G HA2 -0.384 3.579 3.960 0.006 0.000 0.307 155 G HA3 -0.384 3.579 3.960 0.006 0.000 0.307 155 G C 0.684 175.601 174.900 0.028 0.000 1.226 155 G CA 0.475 45.594 45.100 0.031 0.000 0.997 155 G HN 0.658 nan 8.290 nan 0.000 0.551 156 S N 0.271 115.986 115.700 0.026 0.000 2.631 156 S HA 0.208 4.682 4.470 0.006 0.000 0.217 156 S C 1.028 175.643 174.600 0.026 0.000 0.958 156 S CA 0.365 58.579 58.200 0.022 0.000 0.920 156 S CB -0.437 62.773 63.200 0.017 0.000 0.776 156 S HN 0.767 nan 8.310 nan 0.000 0.517 157 c N 3.822 122.443 118.600 0.035 0.000 2.596 157 c HA 0.401 4.975 4.570 0.006 0.000 0.414 157 c C 1.164 175.278 174.090 0.041 0.000 1.396 157 c CA -0.513 55.842 56.329 0.043 0.000 1.698 157 c CB -1.279 41.266 42.510 0.058 0.000 2.572 157 c HN 0.600 nan 8.230 nan 0.000 0.604 158 S N 1.522 117.245 115.700 0.039 0.000 2.607 158 S HA 0.655 5.129 4.470 0.006 0.000 0.273 158 S C -0.510 174.115 174.600 0.042 0.000 1.148 158 S CA -0.588 57.633 58.200 0.035 0.000 0.833 158 S CB 1.174 64.385 63.200 0.019 0.000 1.130 158 S HN 1.168 nan 8.310 nan 0.000 0.470 159 c N -0.475 118.152 118.600 0.046 0.000 2.913 159 c HA 0.835 5.409 4.570 0.006 0.000 0.246 159 c C 1.224 175.341 174.090 0.044 0.000 1.857 159 c CA -0.383 55.982 56.329 0.060 0.000 1.690 159 c CB -0.911 41.669 42.510 0.115 0.000 3.235 159 c HN 2.276 nan 8.230 nan 0.000 0.475 160 G N 0.172 108.981 108.800 0.015 0.000 2.341 160 G HA2 0.447 4.410 3.960 0.006 0.000 0.278 160 G HA3 0.447 4.410 3.960 0.006 0.000 0.278 160 G C 0.454 175.367 174.900 0.022 0.000 1.111 160 G CA 0.298 45.402 45.100 0.008 0.000 0.982 160 G HN 2.723 nan 8.290 nan 0.000 0.502 161 G N -1.518 107.293 108.800 0.019 0.000 2.339 161 G HA2 0.464 4.427 3.960 0.006 0.000 0.381 161 G HA3 0.464 4.427 3.960 0.006 0.000 0.381 161 G C 0.030 174.942 174.900 0.021 0.000 1.400 161 G CA 0.353 45.463 45.100 0.017 0.000 1.002 161 G HN 0.636 nan 8.290 nan 0.000 0.633 162 K N -0.214 120.197 120.400 0.017 0.000 2.242 162 K HA 0.325 4.648 4.320 0.006 0.000 0.200 162 K C 1.502 178.114 176.600 0.021 0.000 1.050 162 K CA 0.980 57.279 56.287 0.021 0.000 0.981 162 K CB 0.136 32.647 32.500 0.018 0.000 0.795 162 K HN 0.457 nan 8.250 nan 0.000 0.477 163 S N 0.986 116.693 115.700 0.012 0.000 2.423 163 S HA 0.174 4.647 4.470 0.006 0.000 0.302 163 S C -0.239 174.360 174.600 -0.002 0.000 1.143 163 S CA -0.631 57.572 58.200 0.004 0.000 1.080 163 S CB -0.121 63.075 63.200 -0.006 0.000 1.081 163 S HN 0.187 nan 8.310 nan 0.000 0.522 164 c N 2.189 120.792 118.600 0.005 0.000 3.017 164 c HA 0.487 5.061 4.570 0.006 0.000 0.380 164 c C 2.231 176.299 174.090 -0.036 0.000 1.583 164 c CA -0.965 55.358 56.329 -0.011 0.000 1.616 164 c CB -0.029 42.501 42.510 0.033 0.000 2.145 164 c HN 0.809 nan 8.230 nan 0.000 0.466 165 I N 0.912 121.409 120.570 -0.121 0.000 2.145 165 I HA -0.223 3.950 4.170 0.006 0.000 0.244 165 I C 1.649 177.790 176.117 0.039 0.000 1.075 165 I CA 1.828 63.028 61.300 -0.165 0.000 1.332 165 I CB -0.220 37.419 38.000 -0.601 0.000 1.033 165 I HN 0.559 nan 8.210 nan 0.000 0.410 166 M N 0.551 120.177 119.600 0.042 0.000 2.608 166 M HA 0.106 4.590 4.480 0.006 0.000 0.224 166 M C 0.826 177.184 176.300 0.097 0.000 1.204 166 M CA 0.079 55.398 55.300 0.031 0.000 0.984 166 M CB -1.316 31.301 32.600 0.028 0.000 1.691 166 M HN 0.026 nan 8.290 nan 0.000 0.469 167 S N 2.727 118.475 115.700 0.080 0.000 2.562 167 S HA 0.177 4.650 4.470 0.006 0.000 0.281 167 S C -1.079 173.469 174.600 -0.087 0.000 1.333 167 S CA -0.960 57.248 58.200 0.013 0.000 1.052 167 S CB 0.791 63.989 63.200 -0.002 0.000 0.884 167 S HN 0.257 nan 8.310 nan 0.000 0.506 168 P HA 0.082 nan 4.420 nan 0.000 0.234 168 P C -0.352 176.833 177.300 -0.193 0.000 1.167 168 P CA 0.258 63.156 63.100 -0.336 0.000 0.763 168 P CB 0.116 31.737 31.700 -0.131 0.000 0.835 169 S N -0.268 115.358 115.700 -0.123 0.000 2.549 169 S HA 0.509 4.982 4.470 0.006 0.000 0.280 169 S C -0.597 173.950 174.600 -0.088 0.000 1.109 169 S CA -0.635 57.505 58.200 -0.100 0.000 0.905 169 S CB 1.908 65.072 63.200 -0.059 0.000 1.081 169 S HN -0.050 nan 8.310 nan 0.000 0.477 170 I N 3.023 123.538 120.570 -0.091 0.000 2.392 170 I HA 0.655 4.828 4.170 0.006 0.000 0.295 170 I C -0.189 175.913 176.117 -0.025 0.000 0.985 170 I CA 0.245 61.511 61.300 -0.056 0.000 1.221 170 I CB 1.036 39.007 38.000 -0.049 0.000 1.366 170 I HN 0.827 nan 8.210 nan 0.000 0.467 171 S N 2.444 118.136 115.700 -0.014 0.000 2.656 171 S HA 0.347 4.820 4.470 0.006 0.000 0.273 171 S C -0.316 174.280 174.600 -0.007 0.000 1.168 171 S CA -0.535 57.661 58.200 -0.006 0.000 0.817 171 S CB 1.408 64.601 63.200 -0.011 0.000 1.146 171 S HN 0.692 nan 8.310 nan 0.000 0.475 172 D N -0.425 119.972 120.400 -0.006 0.000 2.349 172 D HA 0.109 4.752 4.640 0.006 0.000 0.224 172 D C 0.818 177.105 176.300 -0.021 0.000 1.029 172 D CA 0.090 54.082 54.000 -0.013 0.000 0.879 172 D CB -0.025 40.770 40.800 -0.007 0.000 0.906 172 D HN 0.613 nan 8.370 nan 0.000 0.528 173 E N 0.039 120.228 120.200 -0.019 0.000 2.479 173 E HA 0.025 4.379 4.350 0.006 0.000 0.193 173 E C -0.053 176.530 176.600 -0.028 0.000 1.049 173 E CA 0.179 56.567 56.400 -0.020 0.000 0.870 173 E CB 0.375 30.067 29.700 -0.013 0.000 0.944 173 E HN 0.235 nan 8.360 nan 0.000 0.492 174 T N 1.787 116.319 114.554 -0.036 0.000 2.814 174 T HA 0.168 4.521 4.350 0.006 0.000 0.297 174 T C 0.380 175.031 174.700 -0.082 0.000 0.956 174 T CA 0.043 62.114 62.100 -0.049 0.000 1.123 174 T CB 1.093 69.932 68.868 -0.048 0.000 0.902 174 T HN 0.031 nan 8.240 nan 0.000 0.528 175 I N 3.871 124.387 120.570 -0.088 0.000 2.472 175 I HA 0.178 4.351 4.170 0.006 0.000 0.290 175 I C 1.483 177.449 176.117 -0.250 0.000 1.016 175 I CA -0.570 60.641 61.300 -0.148 0.000 1.348 175 I CB 1.204 39.163 38.000 -0.070 0.000 1.417 175 I HN 0.740 nan 8.210 nan 0.000 0.521 176 K N 5.859 126.007 120.400 -0.421 0.000 2.743 176 K HA 0.000 4.324 4.320 0.006 0.000 0.219 176 K C -1.255 174.989 176.600 -0.593 0.000 1.003 176 K CA 0.418 56.411 56.287 -0.490 0.000 1.156 176 K CB -0.209 32.012 32.500 -0.465 0.000 0.932 176 K HN 0.302 nan 8.250 nan 0.000 0.490 177 Y N -0.228 119.982 120.300 -0.149 0.000 2.570 177 Y HA 0.408 4.961 4.550 0.004 0.000 0.345 177 Y C -0.018 175.776 175.900 -0.178 0.000 1.014 177 Y CA -2.084 55.949 58.100 -0.113 0.000 1.063 177 Y CB 0.759 39.222 38.460 0.005 0.000 1.272 177 Y HN -0.136 nan 8.280 nan 0.000 0.477 178 F N 0.570 120.619 119.950 0.164 0.000 2.382 178 F HA 0.401 4.932 4.527 0.007 0.000 0.331 178 F C 0.934 176.782 175.800 0.081 0.000 1.121 178 F CA -0.406 57.630 58.000 0.060 0.000 1.183 178 F CB 0.931 39.933 39.000 0.004 0.000 1.207 178 F HN 0.468 nan 8.300 nan 0.000 0.555 179 S N 0.071 115.935 115.700 0.272 0.000 2.655 179 S HA 0.130 4.604 4.470 0.006 0.000 0.265 179 S C 0.756 175.452 174.600 0.159 0.000 1.240 179 S CA -0.293 58.006 58.200 0.164 0.000 0.986 179 S CB 0.921 64.194 63.200 0.121 0.000 0.985 179 S HN 0.638 nan 8.310 nan 0.000 0.562 180 D N 0.191 120.647 120.400 0.092 0.000 2.144 180 D HA -0.122 4.521 4.640 0.006 0.000 0.199 180 D C 1.836 178.204 176.300 0.113 0.000 0.984 180 D CA 1.123 55.163 54.000 0.068 0.000 0.834 180 D CB -1.364 39.438 40.800 0.003 0.000 0.955 180 D HN 0.497 nan 8.370 nan 0.000 0.465 181 c N 0.341 118.999 118.600 0.097 0.000 2.429 181 c HA -0.055 4.518 4.570 0.006 0.000 0.277 181 c C 3.038 177.185 174.090 0.095 0.000 1.262 181 c CA 1.128 57.511 56.329 0.090 0.000 1.733 181 c CB -1.138 41.417 42.510 0.075 0.000 2.010 181 c HN 0.377 nan 8.230 nan 0.000 0.483 182 S N -0.499 115.265 115.700 0.107 0.000 2.383 182 S HA -0.177 4.297 4.470 0.006 0.000 0.227 182 S C 1.590 176.183 174.600 -0.011 0.000 1.026 182 S CA 1.377 59.604 58.200 0.044 0.000 0.981 182 S CB -0.547 62.727 63.200 0.122 0.000 0.818 182 S HN 0.722 nan 8.310 nan 0.000 0.472 183 Y N 2.763 123.031 120.300 -0.053 0.000 2.114 183 Y HA -0.168 4.385 4.550 0.005 0.000 0.284 183 Y C 1.980 177.867 175.900 -0.023 0.000 1.143 183 Y CA 1.282 59.350 58.100 -0.054 0.000 1.135 183 Y CB -0.446 38.020 38.460 0.010 0.000 0.980 183 Y HN 0.110 nan 8.280 nan 0.000 0.499 184 I N 0.608 121.354 120.570 0.295 0.000 2.127 184 I HA -0.369 3.805 4.170 0.006 0.000 0.241 184 I C 2.278 178.440 176.117 0.074 0.000 1.075 184 I CA 1.870 63.290 61.300 0.201 0.000 1.334 184 I CB -1.601 36.488 38.000 0.149 0.000 1.040 184 I HN 0.436 nan 8.210 nan 0.000 0.405 185 Q N -0.229 119.595 119.800 0.040 0.000 2.084 185 Q HA -0.224 4.120 4.340 0.006 0.000 0.202 185 Q C 2.560 178.557 176.000 -0.005 0.000 0.978 185 Q CA 1.872 57.684 55.803 0.016 0.000 0.844 185 Q CB -0.440 28.297 28.738 -0.001 0.000 0.898 185 Q HN 0.604 nan 8.270 nan 0.000 0.426 186 C N 0.976 120.232 119.300 -0.074 0.000 2.436 186 C HA -0.083 4.380 4.460 0.006 0.000 0.277 186 C C 2.567 177.502 174.990 -0.092 0.000 1.241 186 C CA 0.676 59.632 59.018 -0.104 0.000 1.721 186 C CB -0.621 26.973 27.740 -0.244 0.000 2.043 186 C HN 0.398 nan 8.230 nan 0.000 0.472 187 R N 0.767 121.153 120.500 -0.191 0.000 2.115 187 R HA -0.039 4.304 4.340 0.006 0.000 0.230 187 R C 1.911 178.171 176.300 -0.068 0.000 1.111 187 R CA 1.203 57.179 56.100 -0.208 0.000 0.976 187 R CB -1.256 28.887 30.300 -0.261 0.000 0.870 187 R HN 0.664 nan 8.270 nan 0.000 0.445 188 D N -0.180 120.223 120.400 0.004 0.000 2.144 188 D HA -0.176 4.467 4.640 0.006 0.000 0.200 188 D C 1.699 178.032 176.300 0.054 0.000 0.978 188 D CA 0.812 54.835 54.000 0.039 0.000 0.833 188 D CB 0.035 40.870 40.800 0.058 0.000 0.961 188 D HN 0.168 nan 8.370 nan 0.000 0.470 189 Y N 1.438 121.703 120.300 -0.059 0.000 2.145 189 Y HA -0.190 4.363 4.550 0.006 0.000 0.286 189 Y C 2.178 178.035 175.900 -0.072 0.000 1.145 189 Y CA 1.177 59.243 58.100 -0.056 0.000 1.148 189 Y CB -0.378 38.047 38.460 -0.057 0.000 0.981 189 Y HN -0.102 nan 8.280 nan 0.000 0.507 190 I N -0.225 120.252 120.570 -0.156 0.000 2.163 190 I HA -0.320 3.854 4.170 0.006 0.000 0.243 190 I C 2.773 178.745 176.117 -0.241 0.000 1.085 190 I CA 1.910 63.041 61.300 -0.281 0.000 1.347 190 I CB -1.813 36.045 38.000 -0.237 0.000 1.044 190 I HN 0.360 nan 8.210 nan 0.000 0.408 191 S N 0.665 116.277 115.700 -0.147 0.000 2.351 191 S HA -0.226 4.248 4.470 0.006 0.000 0.220 191 S C 2.064 176.607 174.600 -0.096 0.000 1.035 191 S CA 1.629 59.777 58.200 -0.087 0.000 1.031 191 S CB -0.049 63.139 63.200 -0.020 0.000 0.928 191 S HN 0.407 nan 8.310 nan 0.000 0.433 192 K N 0.038 120.380 120.400 -0.095 0.000 2.062 192 K HA 0.053 4.376 4.320 0.006 0.000 0.205 192 K C 2.276 178.795 176.600 -0.136 0.000 1.051 192 K CA 1.192 57.428 56.287 -0.084 0.000 0.941 192 K CB -0.060 32.422 32.500 -0.031 0.000 0.719 192 K HN 0.406 nan 8.250 nan 0.000 0.440 193 E N 0.367 120.408 120.200 -0.265 0.000 2.276 193 E HA -0.064 4.290 4.350 0.006 0.000 0.193 193 E C 0.062 176.485 176.600 -0.295 0.000 0.983 193 E CA 0.073 56.285 56.400 -0.313 0.000 0.861 193 E CB -0.125 29.241 29.700 -0.556 0.000 0.817 193 E HN 0.148 nan 8.360 nan 0.000 0.485 194 N N 1.627 120.133 118.700 -0.323 0.000 2.669 194 N HA -0.121 4.622 4.740 0.006 0.000 0.266 194 N C -2.687 172.701 175.510 -0.203 0.000 1.024 194 N CA 0.186 53.097 53.050 -0.231 0.000 0.766 194 N CB -0.760 37.642 38.487 -0.142 0.000 0.898 194 N HN 0.010 nan 8.380 nan 0.000 0.548 195 P HA 0.038 nan 4.420 nan 0.000 0.257 195 P C -1.727 175.512 177.300 -0.102 0.000 1.189 195 P CA -0.864 62.143 63.100 -0.156 0.000 0.780 195 P CB 0.402 32.025 31.700 -0.128 0.000 0.772 196 P HA -0.168 nan 4.420 nan 0.000 0.220 196 P C 1.089 178.365 177.300 -0.040 0.000 1.148 196 P CA 0.959 64.026 63.100 -0.055 0.000 0.803 196 P CB -0.284 31.387 31.700 -0.049 0.000 0.782 197 c N -0.853 117.721 118.600 -0.043 0.000 2.437 197 c HA 0.036 4.609 4.570 0.006 0.000 0.283 197 c C 2.092 176.175 174.090 -0.012 0.000 1.424 197 c CA -0.128 56.180 56.329 -0.035 0.000 1.782 197 c CB -2.153 40.325 42.510 -0.053 0.000 1.833 197 c HN 0.316 nan 8.230 nan 0.000 0.532 198 I N -2.612 117.951 120.570 -0.012 0.000 3.884 198 I HA 0.297 4.470 4.170 0.006 0.000 0.330 198 I C 1.413 177.562 176.117 0.055 0.000 1.451 198 I CA -0.134 61.175 61.300 0.014 0.000 1.165 198 I CB -0.228 37.756 38.000 -0.027 0.000 1.097 198 I HN 0.074 nan 8.210 nan 0.000 0.404 199 L N 1.735 122.992 121.223 0.057 0.000 2.202 199 L HA 0.179 4.522 4.340 0.006 0.000 0.205 199 L C 1.549 178.523 176.870 0.173 0.000 1.083 199 L CA 0.924 55.817 54.840 0.089 0.000 0.790 199 L CB -0.864 41.211 42.059 0.026 0.000 0.942 199 L HN 0.611 nan 8.230 nan 0.000 0.452 200 N N 0.000 118.754 118.700 0.089 0.000 1.763 200 N HA 0.000 4.743 4.740 0.006 0.000 0.220 200 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 200 N CB 0.000 38.467 38.487 -0.034 0.000 1.341 200 N HN 0.000 nan 8.380 nan 0.000 0.667