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 1tq0_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSA DATA SEQUENCE GAXGcDXXKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.331 61.300 0.051 0.000 1.566 16 I CB 0.000 38.016 38.000 0.027 0.000 1.214 17 V N 5.986 125.938 119.914 0.063 0.000 2.465 17 V HA 0.425 4.545 4.120 -0.000 0.000 0.279 17 V C 0.815 176.942 176.094 0.055 0.000 1.045 17 V CA -0.311 62.021 62.300 0.054 0.000 0.938 17 V CB 1.188 33.045 31.823 0.056 0.000 0.986 17 V HN 0.846 nan 8.190 nan 0.000 0.467 18 E N 1.726 121.948 120.200 0.036 0.000 2.586 18 E HA -0.186 4.164 4.350 -0.000 0.000 0.259 18 E C 0.681 177.300 176.600 0.031 0.000 1.107 18 E CA 1.004 57.419 56.400 0.026 0.000 0.754 18 E CB -1.271 28.441 29.700 0.020 0.000 1.335 18 E HN 1.008 nan 8.360 nan 0.000 0.411 19 G N -0.014 108.804 108.800 0.029 0.000 2.714 19 G HA2 0.646 4.606 3.960 -0.000 0.000 0.197 19 G HA3 0.646 4.606 3.960 -0.000 0.000 0.197 19 G C -0.020 174.886 174.900 0.010 0.000 1.449 19 G CA 0.499 45.613 45.100 0.023 0.000 1.065 19 G HN 0.596 nan 8.290 nan 0.000 0.575 20 S N -1.196 114.502 115.700 -0.002 0.000 2.565 20 S HA 0.331 4.801 4.470 -0.000 0.000 0.274 20 S C -1.888 172.704 174.600 -0.014 0.000 1.144 20 S CA -0.899 57.299 58.200 -0.003 0.000 0.849 20 S CB 1.721 64.923 63.200 0.003 0.000 1.103 20 S HN 0.413 nan 8.310 nan 0.000 0.455 21 D N 1.805 122.202 120.400 -0.005 0.000 2.533 21 D HA 0.427 5.067 4.640 -0.000 0.000 0.236 21 D C 0.720 177.029 176.300 0.016 0.000 1.137 21 D CA 0.663 54.663 54.000 -0.000 0.000 0.867 21 D CB 0.742 41.563 40.800 0.035 0.000 1.170 21 D HN 0.890 nan 8.370 nan 0.000 0.474 22 A N 3.107 125.937 122.820 0.017 0.000 2.332 22 A HA 0.222 4.542 4.320 -0.000 0.000 0.258 22 A C 0.466 178.115 177.584 0.107 0.000 1.087 22 A CA -0.427 51.623 52.037 0.021 0.000 0.802 22 A CB 0.430 19.407 19.000 -0.040 0.000 1.042 22 A HN 0.527 nan 8.150 nan 0.000 0.489 23 E N 0.737 120.936 120.200 -0.003 0.000 2.319 23 E HA 0.302 4.652 4.350 -0.000 0.000 0.268 23 E C -0.141 176.381 176.600 -0.130 0.000 1.050 23 E CA -0.549 55.819 56.400 -0.053 0.000 0.878 23 E CB 0.777 30.438 29.700 -0.064 0.000 1.066 23 E HN 0.492 nan 8.360 nan 0.000 0.406 24 I N 1.707 122.131 120.570 -0.243 0.000 2.872 24 I HA -0.092 4.078 4.170 -0.000 0.000 0.291 24 I C 1.585 177.624 176.117 -0.130 0.000 1.216 24 I CA 0.942 62.069 61.300 -0.289 0.000 1.424 24 I CB -0.307 37.523 38.000 -0.284 0.000 1.351 24 I HN 0.957 nan 8.210 nan 0.000 0.592 25 G N 5.033 113.792 108.800 -0.068 0.000 2.200 25 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.267 25 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.267 25 G C 1.004 175.745 174.900 -0.264 0.000 0.993 25 G CA 0.890 45.932 45.100 -0.096 0.000 0.701 25 G HN 0.764 nan 8.290 nan 0.000 0.524 26 M N -0.263 119.169 119.600 -0.280 0.000 2.254 26 M HA 0.243 4.722 4.480 -0.000 0.000 0.265 26 M C 1.452 177.353 176.300 -0.665 0.000 1.066 26 M CA 2.046 57.120 55.300 -0.377 0.000 1.123 26 M CB 0.327 32.770 32.600 -0.261 0.000 1.388 26 M HN 0.344 nan 8.290 nan 0.000 0.425 27 S N 1.073 116.347 115.700 -0.710 0.000 2.327 27 S HA 0.338 4.808 4.470 -0.000 0.000 0.203 27 S C -1.875 172.048 174.600 -1.129 0.000 1.326 27 S CA -1.315 56.206 58.200 -1.132 0.000 1.248 27 S CB 0.388 63.196 63.200 -0.653 0.000 1.199 27 S HN 0.291 nan 8.310 nan 0.000 0.422 28 P HA -0.055 nan 4.420 nan 0.000 0.227 28 P C 0.558 177.703 177.300 -0.258 0.000 1.145 28 P CA 0.748 63.542 63.100 -0.511 0.000 0.769 28 P CB -0.365 31.111 31.700 -0.372 0.000 0.769 29 W N -1.297 119.986 121.300 -0.028 0.000 3.220 29 W HA 0.436 5.096 4.660 -0.000 0.000 0.328 29 W C 0.564 177.102 176.519 0.032 0.000 1.205 29 W CA -0.686 56.660 57.345 0.001 0.000 1.773 29 W CB -1.356 28.095 29.460 -0.014 0.000 1.086 29 W HN -0.189 nan 8.180 nan 0.000 0.622 30 Q N 2.551 122.353 119.800 0.004 0.000 2.255 30 Q HA 0.256 4.596 4.340 -0.000 0.000 0.280 30 Q C -0.716 175.387 176.000 0.170 0.000 1.068 30 Q CA 0.346 56.182 55.803 0.056 0.000 0.911 30 Q CB 0.685 29.330 28.738 -0.154 0.000 1.157 30 Q HN 0.143 nan 8.270 nan 0.000 0.380 31 V N 5.801 125.852 119.914 0.228 0.000 2.628 31 V HA 0.446 4.566 4.120 -0.000 0.000 0.306 31 V C -0.244 176.060 176.094 0.349 0.000 1.045 31 V CA -0.882 61.576 62.300 0.264 0.000 0.905 31 V CB 1.873 33.826 31.823 0.216 0.000 0.997 31 V HN 0.929 nan 8.190 nan 0.000 0.436 32 M N 4.607 124.398 119.600 0.319 0.000 2.101 32 M HA 0.520 5.000 4.480 -0.000 0.000 0.340 32 M C -1.389 175.023 176.300 0.186 0.000 1.057 32 M CA -0.858 54.607 55.300 0.274 0.000 0.984 32 M CB 1.112 33.690 32.600 -0.037 0.000 1.560 32 M HN 0.583 nan 8.290 nan 0.000 0.435 33 L N 6.574 127.919 121.223 0.204 0.000 2.325 33 L HA 0.394 4.734 4.340 -0.000 0.000 0.284 33 L C -1.692 175.314 176.870 0.226 0.000 1.089 33 L CA 0.569 55.515 54.840 0.177 0.000 0.836 33 L CB 0.082 42.220 42.059 0.132 0.000 1.184 33 L HN 0.666 nan 8.230 nan 0.000 0.444 34 F N 4.957 124.916 119.950 0.014 0.000 2.450 34 F HA 0.558 5.085 4.527 -0.000 0.000 0.332 34 F C 0.531 176.328 175.800 -0.004 0.000 1.093 34 F CA -0.778 57.218 58.000 -0.007 0.000 1.003 34 F CB 1.086 40.076 39.000 -0.017 0.000 1.151 34 F HN 0.511 nan 8.300 nan 0.000 0.474 35 R N 1.718 121.884 120.500 -0.557 0.000 2.730 35 R HA 0.344 4.684 4.340 -0.000 0.000 0.228 35 R C -0.509 175.433 176.300 -0.598 0.000 1.312 35 R CA -0.703 55.139 56.100 -0.428 0.000 1.093 35 R CB 1.479 31.588 30.300 -0.319 0.000 1.583 35 R HN 0.621 nan 8.270 nan 0.000 0.535 36 S N 1.566 117.184 115.700 -0.137 0.000 2.571 36 S HA 0.113 4.583 4.470 -0.000 0.000 0.297 36 S C -2.053 172.481 174.600 -0.110 0.000 1.234 36 S CA -1.209 56.926 58.200 -0.108 0.000 1.120 36 S CB -0.007 63.152 63.200 -0.068 0.000 0.923 36 S HN 0.314 nan 8.310 nan 0.000 0.504 37 P HA 0.284 nan 4.420 nan 0.000 0.288 37 P C -0.927 176.252 177.300 -0.203 0.000 1.267 37 P CA -0.661 62.367 63.100 -0.119 0.000 0.815 37 P CB 0.478 32.129 31.700 -0.082 0.000 0.989 38 Q N 2.061 121.735 119.800 -0.211 0.000 2.262 38 Q HA 0.098 4.438 4.340 -0.000 0.000 0.298 38 Q C 0.232 176.052 176.000 -0.300 0.000 1.083 38 Q CA 0.889 56.463 55.803 -0.383 0.000 0.962 38 Q CB 0.032 28.746 28.738 -0.039 0.000 1.104 38 Q HN 0.531 nan 8.270 nan 0.000 0.376 39 E N 1.735 121.613 120.200 -0.537 0.000 2.416 39 E HA 0.399 4.748 4.350 -0.000 0.000 0.280 39 E C -1.571 174.972 176.600 -0.094 0.000 1.055 39 E CA -0.926 55.378 56.400 -0.161 0.000 0.825 39 E CB 0.793 30.422 29.700 -0.120 0.000 1.312 39 E HN 0.419 nan 8.360 nan 0.000 0.452 40 L N 2.974 124.267 121.223 0.116 0.000 2.265 40 L HA 0.355 4.695 4.340 -0.000 0.000 0.288 40 L C -0.198 176.725 176.870 0.089 0.000 1.058 40 L CA -0.489 54.458 54.840 0.179 0.000 0.809 40 L CB 0.451 42.599 42.059 0.147 0.000 1.179 40 L HN 0.711 nan 8.230 nan 0.000 0.429 41 L N 4.174 125.446 121.223 0.082 0.000 2.228 41 L HA 0.210 4.550 4.340 -0.000 0.000 0.196 41 L C 0.475 177.384 176.870 0.065 0.000 1.162 41 L CA 0.295 55.161 54.840 0.043 0.000 0.801 41 L CB -0.083 41.983 42.059 0.013 0.000 0.983 41 L HN 0.578 nan 8.230 nan 0.000 0.471 42 c N -1.331 117.321 118.600 0.086 0.000 3.161 42 c HA 0.726 5.296 4.570 -0.000 0.000 0.330 42 c C 0.613 174.807 174.090 0.174 0.000 1.396 42 c CA -0.831 55.556 56.329 0.097 0.000 1.536 42 c CB 1.288 43.814 42.510 0.027 0.000 1.978 42 c HN 0.539 nan 8.230 nan 0.000 0.454 43 G N -0.296 108.610 108.800 0.176 0.000 2.531 43 G HA2 0.814 4.774 3.960 -0.000 0.000 0.313 43 G HA3 0.814 4.774 3.960 -0.000 0.000 0.313 43 G C -0.756 174.258 174.900 0.189 0.000 1.238 43 G CA 0.410 45.640 45.100 0.217 0.000 0.994 43 G HN 1.526 nan 8.290 nan 0.000 0.493 44 A N -1.250 121.691 122.820 0.201 0.000 2.456 44 A HA 0.802 5.121 4.320 -0.000 0.000 0.294 44 A C -0.471 177.242 177.584 0.215 0.000 1.057 44 A CA 0.236 52.390 52.037 0.196 0.000 0.623 44 A CB 0.744 19.856 19.000 0.186 0.000 1.338 44 A HN 2.209 nan 8.150 nan 0.000 0.464 45 S N -0.857 114.973 115.700 0.217 0.000 2.564 45 S HA 0.700 5.170 4.470 -0.000 0.000 0.274 45 S C -1.388 173.348 174.600 0.228 0.000 1.124 45 S CA -0.553 57.794 58.200 0.245 0.000 0.869 45 S CB 1.484 64.826 63.200 0.237 0.000 1.105 45 S HN 1.980 nan 8.310 nan 0.000 0.472 46 L N 3.079 124.453 121.223 0.252 0.000 2.255 46 L HA 0.564 4.904 4.340 -0.000 0.000 0.289 46 L C 0.453 177.434 176.870 0.184 0.000 1.046 46 L CA -0.502 54.473 54.840 0.225 0.000 0.816 46 L CB 0.514 42.710 42.059 0.229 0.000 1.197 46 L HN 0.853 nan 8.230 nan 0.000 0.427 47 I N 1.420 122.096 120.570 0.176 0.000 4.018 47 I HA 0.407 4.577 4.170 -0.000 0.000 0.337 47 I C 0.145 176.346 176.117 0.139 0.000 1.327 47 I CA 0.244 61.613 61.300 0.114 0.000 1.100 47 I CB -0.063 37.993 38.000 0.093 0.000 1.025 47 I HN 0.604 nan 8.210 nan 0.000 0.396 48 S N 0.209 116.047 115.700 0.229 0.000 2.655 48 S HA 0.160 4.630 4.470 -0.000 0.000 0.266 48 S C -0.115 174.706 174.600 0.368 0.000 1.149 48 S CA -0.087 58.291 58.200 0.296 0.000 0.818 48 S CB 0.840 64.249 63.200 0.348 0.000 1.130 48 S HN 0.309 nan 8.310 nan 0.000 0.476 49 D N -0.295 120.310 120.400 0.341 0.000 2.352 49 D HA 0.078 4.717 4.640 -0.000 0.000 0.232 49 D C 0.893 177.226 176.300 0.056 0.000 1.055 49 D CA 0.124 54.214 54.000 0.151 0.000 0.891 49 D CB -0.213 40.485 40.800 -0.170 0.000 0.897 49 D HN 0.595 nan 8.370 nan 0.000 0.529 50 R N -1.945 118.598 120.500 0.072 0.000 2.532 50 R HA 0.183 4.523 4.340 -0.000 0.000 0.312 50 R C -0.636 175.423 176.300 -0.402 0.000 0.923 50 R CA -0.382 55.612 56.100 -0.178 0.000 1.115 50 R CB 0.438 30.574 30.300 -0.273 0.000 1.703 50 R HN 0.001 nan 8.270 nan 0.000 0.498 51 W N 0.694 122.048 121.300 0.089 0.000 2.761 51 W HA 0.595 5.255 4.660 -0.000 0.000 0.340 51 W C -0.575 175.997 176.519 0.089 0.000 1.072 51 W CA -0.790 56.599 57.345 0.073 0.000 1.215 51 W CB 1.688 31.167 29.460 0.031 0.000 1.420 51 W HN -0.369 nan 8.180 nan 0.000 0.519 52 V N 4.063 124.169 119.914 0.322 0.000 2.577 52 V HA 0.375 4.495 4.120 -0.000 0.000 0.303 52 V C -0.909 175.331 176.094 0.243 0.000 1.042 52 V CA -1.010 61.435 62.300 0.243 0.000 0.872 52 V CB 1.401 33.336 31.823 0.186 0.000 0.998 52 V HN 0.389 nan 8.190 nan 0.000 0.423 53 L N 4.549 125.900 121.223 0.213 0.000 2.307 53 L HA 0.899 5.239 4.340 -0.000 0.000 0.282 53 L C 0.044 177.032 176.870 0.196 0.000 1.051 53 L CA 1.099 56.059 54.840 0.199 0.000 0.804 53 L CB 1.721 43.884 42.059 0.174 0.000 1.197 53 L HN 0.879 nan 8.230 nan 0.000 0.431 54 T N 2.759 117.430 114.554 0.195 0.000 2.665 54 T HA 0.782 5.131 4.350 -0.000 0.000 0.303 54 T C -0.966 173.826 174.700 0.153 0.000 1.334 54 T CA -0.017 62.184 62.100 0.167 0.000 1.011 54 T CB 0.875 69.826 68.868 0.139 0.000 1.573 54 T HN 0.939 nan 8.240 nan 0.000 0.492 55 A N 0.324 123.212 122.820 0.113 0.000 2.296 55 A HA 0.754 5.074 4.320 -0.000 0.000 0.264 55 A C 1.436 179.021 177.584 0.002 0.000 1.097 55 A CA 0.454 52.549 52.037 0.097 0.000 0.811 55 A CB -0.175 18.933 19.000 0.181 0.000 1.072 55 A HN 1.223 nan 8.150 nan 0.000 0.495 56 A N -0.389 122.359 122.820 -0.121 0.000 1.924 56 A HA 0.038 4.357 4.320 -0.000 0.000 0.211 56 A C 1.689 179.144 177.584 -0.216 0.000 1.198 56 A CA 1.136 52.958 52.037 -0.359 0.000 0.657 56 A CB -0.864 17.433 19.000 -1.171 0.000 0.852 56 A HN 1.082 nan 8.150 nan 0.000 0.454 57 H N -0.995 117.962 119.070 -0.188 0.000 2.568 57 H HA -0.019 4.537 4.556 -0.000 0.000 0.281 57 H C 1.304 176.659 175.328 0.046 0.000 1.028 57 H CA 1.195 57.283 56.048 0.067 0.000 1.199 57 H CB -0.893 28.957 29.762 0.147 0.000 1.352 57 H HN 0.380 nan 8.280 nan 0.000 0.605 58 c N 0.631 119.033 118.600 -0.330 0.000 2.551 58 c HA 0.338 4.907 4.570 -0.000 0.000 0.277 58 c C 1.360 175.392 174.090 -0.097 0.000 1.349 58 c CA -0.318 55.843 56.329 -0.279 0.000 1.750 58 c CB -0.138 42.242 42.510 -0.217 0.000 2.058 58 c HN 0.359 nan 8.230 nan 0.000 0.518 59 L N -0.412 120.787 121.223 -0.040 0.000 2.286 59 L HA 0.463 4.803 4.340 -0.000 0.000 0.265 59 L C 0.251 177.143 176.870 0.036 0.000 1.012 59 L CA -0.043 54.801 54.840 0.007 0.000 0.818 59 L CB 1.180 43.261 42.059 0.036 0.000 1.337 59 L HN -0.084 nan 8.230 nan 0.000 0.438 60 T N -1.344 113.202 114.554 -0.013 0.000 2.902 60 T HA 0.146 4.496 4.350 -0.000 0.000 0.280 60 T C 0.702 175.393 174.700 -0.015 0.000 0.992 60 T CA -0.323 61.768 62.100 -0.015 0.000 1.015 60 T CB 0.996 69.852 68.868 -0.019 0.000 1.044 60 T HN 0.639 nan 8.240 nan 0.000 0.520 61 E N 1.356 121.542 120.200 -0.022 0.000 2.510 61 E HA -0.028 4.322 4.350 -0.000 0.000 0.202 61 E C 1.240 177.829 176.600 -0.018 0.000 1.072 61 E CA 0.500 56.886 56.400 -0.023 0.000 0.883 61 E CB -0.022 29.651 29.700 -0.045 0.000 0.818 61 E HN 0.528 nan 8.360 nan 0.000 0.548 62 N N -0.221 118.468 118.700 -0.019 0.000 2.250 62 N HA -0.033 4.707 4.740 -0.000 0.000 0.190 62 N C 0.334 175.833 175.510 -0.018 0.000 1.116 62 N CA 0.357 53.397 53.050 -0.016 0.000 0.881 62 N CB 0.585 39.061 38.487 -0.018 0.000 1.006 62 N HN -0.070 nan 8.380 nan 0.000 0.491 63 D N -0.197 120.189 120.400 -0.023 0.000 2.350 63 D HA 0.159 4.799 4.640 -0.000 0.000 0.213 63 D C 0.186 176.461 176.300 -0.041 0.000 1.031 63 D CA 0.374 54.352 54.000 -0.036 0.000 0.861 63 D CB 0.942 41.717 40.800 -0.042 0.000 0.926 63 D HN 0.325 nan 8.370 nan 0.000 0.520 64 L N 0.012 121.225 121.223 -0.016 0.000 2.256 64 L HA 0.629 4.969 4.340 -0.000 0.000 0.261 64 L C -0.928 175.967 176.870 0.041 0.000 1.022 64 L CA -1.350 53.492 54.840 0.004 0.000 0.828 64 L CB 1.632 43.702 42.059 0.018 0.000 1.374 64 L HN -0.237 nan 8.230 nan 0.000 0.436 65 L N -0.671 120.607 121.223 0.091 0.000 2.653 65 L HA 0.809 5.148 4.340 -0.000 0.000 0.257 65 L C -0.928 176.034 176.870 0.153 0.000 0.969 65 L CA -0.850 54.059 54.840 0.115 0.000 0.869 65 L CB 1.266 43.406 42.059 0.135 0.000 1.439 65 L HN 0.333 nan 8.230 nan 0.000 0.414 66 V N -0.777 119.207 119.914 0.118 0.000 2.628 66 V HA 0.827 4.947 4.120 -0.000 0.000 0.306 66 V C -0.222 175.922 176.094 0.082 0.000 1.045 66 V CA -0.747 61.624 62.300 0.118 0.000 0.905 66 V CB 1.599 33.490 31.823 0.113 0.000 0.997 66 V HN 0.860 nan 8.190 nan 0.000 0.436 67 R N 3.938 124.468 120.500 0.049 0.000 2.338 67 R HA 0.792 5.132 4.340 -0.000 0.000 0.317 67 R C -1.099 175.226 176.300 0.041 0.000 0.968 67 R CA -0.485 55.608 56.100 -0.013 0.000 0.849 67 R CB 1.938 32.142 30.300 -0.160 0.000 1.128 67 R HN 0.750 nan 8.270 nan 0.000 0.448 68 I N 0.635 121.236 120.570 0.052 0.000 2.569 68 I HA 0.417 4.587 4.170 -0.000 0.000 0.296 68 I C 0.944 177.113 176.117 0.086 0.000 1.028 68 I CA -0.425 60.936 61.300 0.100 0.000 1.082 68 I CB 2.190 40.262 38.000 0.120 0.000 1.264 68 I HN 0.896 nan 8.210 nan 0.000 0.429 69 G N 3.373 112.246 108.800 0.121 0.000 2.157 69 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 69 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 69 G C 0.188 175.150 174.900 0.103 0.000 0.979 69 G CA -0.324 44.852 45.100 0.127 0.000 0.650 69 G HN 0.568 nan 8.290 nan 0.000 0.529 70 K N -1.290 119.189 120.400 0.132 0.000 2.120 70 K HA 0.572 4.892 4.320 -0.000 0.000 0.245 70 K C 0.814 177.618 176.600 0.339 0.000 1.024 70 K CA -0.017 56.353 56.287 0.138 0.000 0.906 70 K CB 0.825 33.324 32.500 -0.001 0.000 1.051 70 K HN 0.324 nan 8.250 nan 0.000 0.491 71 H N -1.001 118.170 119.070 0.168 0.000 2.276 71 H HA 0.111 4.666 4.556 -0.000 0.000 0.199 71 H C -0.046 175.451 175.328 0.281 0.000 0.867 71 H CA 0.153 56.323 56.048 0.203 0.000 0.948 71 H CB 0.445 30.224 29.762 0.028 0.000 1.251 71 H HN 0.449 nan 8.280 nan 0.000 0.388 72 S N 0.625 116.371 115.700 0.077 0.000 2.565 72 S HA 0.131 4.601 4.470 -0.000 0.000 0.276 72 S C 1.377 175.846 174.600 -0.218 0.000 1.326 72 S CA -0.375 57.799 58.200 -0.043 0.000 1.045 72 S CB 1.029 64.195 63.200 -0.058 0.000 0.918 72 S HN 0.543 nan 8.310 nan 0.000 0.505 73 R N 1.973 122.331 120.500 -0.237 0.000 2.119 73 R HA -0.041 4.299 4.340 -0.000 0.000 0.222 73 R C 1.690 177.756 176.300 -0.390 0.000 1.088 73 R CA 1.965 57.743 56.100 -0.536 0.000 0.984 73 R CB -0.445 29.742 30.300 -0.188 0.000 0.884 73 R HN 0.880 nan 8.270 nan 0.000 0.447 74 T N -2.117 112.308 114.554 -0.215 0.000 3.111 74 T HA 0.200 4.549 4.350 -0.000 0.000 0.236 74 T C 0.699 175.323 174.700 -0.127 0.000 0.984 74 T CA -0.434 61.577 62.100 -0.148 0.000 1.195 74 T CB -0.208 68.617 68.868 -0.072 0.000 0.929 74 T HN 0.062 nan 8.240 nan 0.000 0.431 75 R N 1.612 122.056 120.500 -0.094 0.000 2.504 75 R HA 0.169 4.509 4.340 -0.000 0.000 0.291 75 R C 0.040 176.291 176.300 -0.081 0.000 0.974 75 R CA -0.191 55.874 56.100 -0.058 0.000 1.077 75 R CB -0.022 30.250 30.300 -0.047 0.000 0.926 75 R HN 0.492 nan 8.270 nan 0.000 0.407 76 Y N 3.106 123.332 120.300 -0.123 0.000 2.557 76 Y HA 0.156 4.706 4.550 -0.000 0.000 0.436 76 Y C 0.093 175.936 175.900 -0.096 0.000 1.403 76 Y CA -0.041 57.980 58.100 -0.131 0.000 1.960 76 Y CB 0.735 39.127 38.460 -0.113 0.000 1.785 76 Y HN 0.425 nan 8.280 nan 0.000 0.640 77 R N 1.206 121.597 120.500 -0.181 0.000 2.522 77 R HA 0.233 4.573 4.340 -0.000 0.000 0.283 77 R C -0.974 175.295 176.300 -0.051 0.000 1.074 77 R CA -0.634 55.456 56.100 -0.016 0.000 0.925 77 R CB 1.247 31.591 30.300 0.073 0.000 1.205 77 R HN 0.801 nan 8.270 nan 0.000 0.436 78 N N 1.532 120.227 118.700 -0.009 0.000 2.713 78 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 78 N C 0.227 175.723 175.510 -0.024 0.000 1.117 78 N CA 1.367 54.418 53.050 0.001 0.000 0.770 78 N CB -0.670 37.825 38.487 0.012 0.000 1.137 78 N HN 0.551 nan 8.380 nan 0.000 0.566 79 I N -0.014 120.498 120.570 -0.096 0.000 3.818 79 I HA 0.018 4.188 4.170 -0.000 0.000 0.242 79 I C 1.351 177.432 176.117 -0.061 0.000 1.111 79 I CA 0.422 61.657 61.300 -0.109 0.000 1.576 79 I CB -0.844 37.013 38.000 -0.239 0.000 1.572 79 I HN 0.147 nan 8.210 nan 0.000 0.450 80 E N 2.757 122.852 120.200 -0.175 0.000 2.369 80 E HA 0.216 4.566 4.350 -0.000 0.000 0.255 80 E C -0.278 176.275 176.600 -0.078 0.000 1.172 80 E CA -0.410 55.906 56.400 -0.139 0.000 0.932 80 E CB 1.164 30.703 29.700 -0.269 0.000 1.040 80 E HN -0.044 nan 8.360 nan 0.000 0.454 81 K N 1.676 122.068 120.400 -0.013 0.000 2.471 81 K HA 0.402 4.722 4.320 -0.000 0.000 0.252 81 K C -1.095 175.533 176.600 0.045 0.000 0.938 81 K CA -0.731 55.577 56.287 0.035 0.000 0.796 81 K CB 1.502 34.034 32.500 0.055 0.000 1.161 81 K HN 0.603 nan 8.250 nan 0.000 0.425 82 I N 2.112 122.728 120.570 0.076 0.000 2.365 82 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 82 I C 0.001 176.155 176.117 0.061 0.000 1.004 82 I CA -0.126 61.219 61.300 0.076 0.000 1.311 82 I CB 1.523 39.586 38.000 0.105 0.000 1.401 82 I HN 0.357 nan 8.210 nan 0.000 0.491 83 S N 6.813 122.549 115.700 0.059 0.000 2.538 83 S HA 0.591 5.061 4.470 -0.000 0.000 0.288 83 S C -0.502 174.124 174.600 0.042 0.000 1.108 83 S CA -0.823 57.403 58.200 0.043 0.000 0.971 83 S CB 1.893 65.115 63.200 0.038 0.000 1.041 83 S HN 0.348 nan 8.310 nan 0.000 0.483 84 M N 2.647 122.261 119.600 0.024 0.000 2.277 84 M HA 0.427 4.907 4.480 -0.000 0.000 0.350 84 M C -0.582 175.717 176.300 -0.001 0.000 1.180 84 M CA -0.669 54.642 55.300 0.018 0.000 1.103 84 M CB 0.144 32.750 32.600 0.011 0.000 1.577 84 M HN 0.518 nan 8.290 nan 0.000 0.459 85 L N 2.015 123.237 121.223 -0.000 0.000 2.361 85 L HA 0.127 4.467 4.340 -0.000 0.000 0.278 85 L C 1.513 178.357 176.870 -0.043 0.000 1.113 85 L CA -0.040 54.788 54.840 -0.020 0.000 0.849 85 L CB 0.262 42.320 42.059 -0.002 0.000 1.155 85 L HN 0.806 nan 8.230 nan 0.000 0.452 86 E N 2.785 122.941 120.200 -0.074 0.000 2.086 86 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 86 E C 0.184 176.715 176.600 -0.116 0.000 0.975 86 E CA 0.784 57.136 56.400 -0.081 0.000 0.813 86 E CB 0.550 30.199 29.700 -0.085 0.000 0.768 86 E HN 0.461 nan 8.360 nan 0.000 0.457 87 K N 0.057 120.370 120.400 -0.145 0.000 2.557 87 K HA 0.381 4.701 4.320 -0.000 0.000 0.257 87 K C -1.681 174.831 176.600 -0.147 0.000 0.933 87 K CA -0.340 55.815 56.287 -0.220 0.000 0.820 87 K CB 1.324 33.589 32.500 -0.392 0.000 1.330 87 K HN 0.007 nan 8.250 nan 0.000 0.432 88 I N 3.304 123.768 120.570 -0.176 0.000 2.676 88 I HA 0.422 4.592 4.170 -0.000 0.000 0.309 88 I C -0.797 175.261 176.117 -0.098 0.000 0.990 88 I CA -1.000 60.291 61.300 -0.014 0.000 1.168 88 I CB 1.272 39.286 38.000 0.023 0.000 1.343 88 I HN 0.600 nan 8.210 nan 0.000 0.482 89 Y N 4.753 125.152 120.300 0.166 0.000 2.541 89 Y HA 0.339 4.889 4.550 -0.000 0.000 0.350 89 Y C -0.040 176.083 175.900 0.371 0.000 1.075 89 Y CA -0.677 57.559 58.100 0.228 0.000 1.302 89 Y CB 0.586 39.154 38.460 0.180 0.000 1.094 89 Y HN 0.220 nan 8.280 nan 0.000 0.579 90 I N 1.759 122.577 120.570 0.413 0.000 3.060 90 I HA -0.052 4.118 4.170 -0.000 0.000 0.285 90 I C 0.999 177.349 176.117 0.389 0.000 1.190 90 I CA 0.046 61.563 61.300 0.361 0.000 1.363 90 I CB 0.352 38.516 38.000 0.273 0.000 1.396 90 I HN 0.548 nan 8.210 nan 0.000 0.607 91 H N 5.572 124.624 119.070 -0.030 0.000 2.683 91 H HA 0.128 4.684 4.556 -0.000 0.000 0.339 91 H C -1.821 173.375 175.328 -0.220 0.000 1.081 91 H CA -1.525 54.151 56.048 -0.620 0.000 1.432 91 H CB 1.540 30.746 29.762 -0.927 0.000 1.462 91 H HN 0.232 nan 8.280 nan 0.000 0.557 92 P HA -0.133 nan 4.420 nan 0.000 0.213 92 P C 0.689 178.090 177.300 0.168 0.000 1.176 92 P CA 1.695 64.815 63.100 0.034 0.000 0.919 92 P CB 0.233 31.880 31.700 -0.088 0.000 0.791 93 R N -1.593 119.078 120.500 0.285 0.000 2.788 93 R HA 0.078 4.418 4.340 -0.000 0.000 0.264 93 R C 0.061 176.333 176.300 -0.047 0.000 1.267 93 R CA -0.411 55.721 56.100 0.054 0.000 1.213 93 R CB -0.793 29.501 30.300 -0.009 0.000 1.256 93 R HN 0.265 nan 8.270 nan 0.000 0.556 94 Y N 1.731 121.985 120.300 -0.077 0.000 2.496 94 Y HA 0.065 4.615 4.550 -0.000 0.000 0.334 94 Y C -0.351 175.510 175.900 -0.064 0.000 1.080 94 Y CA -0.897 57.142 58.100 -0.101 0.000 1.355 94 Y CB 0.237 38.706 38.460 0.015 0.000 1.193 94 Y HN -0.061 nan 8.280 nan 0.000 0.523 95 N N 8.413 126.829 118.700 -0.474 0.000 2.518 95 N HA 0.087 4.827 4.740 -0.000 0.000 0.254 95 N C -0.578 174.526 175.510 -0.678 0.000 0.979 95 N CA -0.587 52.074 53.050 -0.648 0.000 0.930 95 N CB 0.425 38.677 38.487 -0.392 0.000 1.152 95 N HN 0.905 nan 8.380 nan 0.000 0.505 96 W N 4.355 125.231 121.300 -0.707 0.000 1.992 96 W HA 0.208 4.868 4.660 -0.000 0.000 0.449 96 W C 0.788 177.218 176.519 -0.149 0.000 0.617 96 W CA -0.602 56.525 57.345 -0.364 0.000 2.341 96 W CB -0.696 28.599 29.460 -0.275 0.000 1.156 96 W HN 0.630 nan 8.180 nan 0.000 0.538 97 E N 3.646 123.756 120.200 -0.150 0.000 2.103 97 E HA -0.367 3.983 4.350 -0.000 0.000 0.229 97 E C 1.307 177.904 176.600 -0.005 0.000 1.061 97 E CA 3.530 59.893 56.400 -0.061 0.000 0.916 97 E CB -0.291 29.355 29.700 -0.089 0.000 0.806 97 E HN 0.478 nan 8.360 nan 0.000 0.489 98 N N -0.654 118.033 118.700 -0.021 0.000 2.235 98 N HA 0.148 4.888 4.740 -0.000 0.000 0.231 98 N C -0.480 175.067 175.510 0.062 0.000 1.177 98 N CA 0.165 53.231 53.050 0.027 0.000 0.874 98 N CB 0.338 38.806 38.487 -0.031 0.000 1.097 98 N HN 0.319 nan 8.380 nan 0.000 0.518 99 L N -0.254 121.018 121.223 0.081 0.000 3.632 99 L HA -0.201 4.139 4.340 -0.000 0.000 0.510 99 L C -0.721 176.236 176.870 0.145 0.000 1.299 99 L CA 0.399 55.363 54.840 0.206 0.000 0.829 99 L CB -1.315 40.853 42.059 0.182 0.000 1.559 99 L HN 0.430 nan 8.230 nan 0.000 0.857 100 D N 2.253 122.685 120.400 0.053 0.000 2.348 100 D HA 0.218 4.858 4.640 -0.000 0.000 0.253 100 D C 0.808 177.095 176.300 -0.022 0.000 1.161 100 D CA -0.017 53.970 54.000 -0.021 0.000 0.876 100 D CB 0.507 41.253 40.800 -0.089 0.000 1.160 100 D HN 0.248 nan 8.370 nan 0.000 0.459 101 R N 2.042 122.483 120.500 -0.099 0.000 3.261 101 R HA -0.185 4.155 4.340 -0.000 0.000 0.257 101 R C -0.663 175.559 176.300 -0.131 0.000 1.014 101 R CA 0.188 56.133 56.100 -0.260 0.000 0.681 101 R CB -1.302 28.553 30.300 -0.742 0.000 1.155 101 R HN 0.387 nan 8.270 nan 0.000 0.424 102 D N 1.602 121.989 120.400 -0.021 0.000 2.470 102 D HA 0.370 5.010 4.640 -0.000 0.000 0.226 102 D C 0.002 176.280 176.300 -0.037 0.000 1.196 102 D CA 0.170 54.124 54.000 -0.076 0.000 0.979 102 D CB 0.176 40.999 40.800 0.038 0.000 1.059 102 D HN 0.413 nan 8.370 nan 0.000 0.515 103 I N 0.834 121.364 120.570 -0.066 0.000 2.984 103 I HA 0.685 4.855 4.170 -0.000 0.000 0.303 103 I C -2.054 174.206 176.117 0.238 0.000 1.381 103 I CA -0.576 60.809 61.300 0.141 0.000 0.988 103 I CB 1.852 40.024 38.000 0.286 0.000 1.307 103 I HN 0.315 nan 8.210 nan 0.000 0.460 104 A N 5.640 128.707 122.820 0.412 0.000 2.597 104 A HA 0.729 5.049 4.320 -0.000 0.000 0.292 104 A C -2.288 175.529 177.584 0.389 0.000 1.057 104 A CA -0.544 51.806 52.037 0.521 0.000 0.674 104 A CB 1.404 20.581 19.000 0.294 0.000 1.278 104 A HN 0.613 nan 8.150 nan 0.000 0.416 105 L N 0.582 122.016 121.223 0.352 0.000 2.301 105 L HA 0.815 5.155 4.340 -0.000 0.000 0.264 105 L C -0.414 176.696 176.870 0.401 0.000 1.016 105 L CA -0.656 54.355 54.840 0.284 0.000 0.821 105 L CB 2.153 44.255 42.059 0.071 0.000 1.346 105 L HN 0.790 nan 8.230 nan 0.000 0.429 106 M N 1.557 121.399 119.600 0.403 0.000 2.378 106 M HA 0.412 4.892 4.480 -0.000 0.000 0.289 106 M C -1.068 175.301 176.300 0.114 0.000 1.136 106 M CA -0.532 54.931 55.300 0.270 0.000 0.917 106 M CB 2.996 35.694 32.600 0.164 0.000 1.669 106 M HN 0.385 nan 8.290 nan 0.000 0.461 107 K N 2.540 122.877 120.400 -0.105 0.000 2.123 107 K HA 0.763 5.083 4.320 -0.000 0.000 0.259 107 K C -1.471 174.961 176.600 -0.279 0.000 0.960 107 K CA -0.567 55.395 56.287 -0.542 0.000 0.872 107 K CB 1.346 33.423 32.500 -0.704 0.000 1.079 107 K HN 0.656 nan 8.250 nan 0.000 0.440 108 L N 4.227 125.275 121.223 -0.292 0.000 2.309 108 L HA 0.317 4.657 4.340 -0.000 0.000 0.282 108 L C 1.229 178.028 176.870 -0.118 0.000 1.036 108 L CA -0.696 54.059 54.840 -0.143 0.000 0.806 108 L CB 1.494 43.493 42.059 -0.100 0.000 1.220 108 L HN 0.686 nan 8.230 nan 0.000 0.429 109 K N 1.339 121.700 120.400 -0.066 0.000 2.113 109 K HA -0.112 4.207 4.320 -0.000 0.000 0.208 109 K C 0.105 176.683 176.600 -0.037 0.000 1.047 109 K CA 1.531 57.794 56.287 -0.040 0.000 0.928 109 K CB 0.020 32.507 32.500 -0.020 0.000 0.716 109 K HN 0.516 nan 8.250 nan 0.000 0.446 110 K N -0.061 120.313 120.400 -0.042 0.000 2.443 110 K HA 0.338 4.657 4.320 -0.000 0.000 0.251 110 K C -2.762 173.804 176.600 -0.056 0.000 0.972 110 K CA -2.187 54.076 56.287 -0.040 0.000 0.833 110 K CB 1.982 34.467 32.500 -0.026 0.000 1.317 110 K HN -0.262 nan 8.250 nan 0.000 0.441 111 P HA 0.112 nan 4.420 nan 0.000 0.274 111 P C -1.205 176.048 177.300 -0.078 0.000 1.237 111 P CA -0.633 62.419 63.100 -0.081 0.000 0.793 111 P CB 0.715 32.358 31.700 -0.095 0.000 0.977 112 V N 1.341 121.200 119.914 -0.091 0.000 2.417 112 V HA 0.638 4.758 4.120 -0.000 0.000 0.291 112 V C -0.439 175.546 176.094 -0.181 0.000 1.024 112 V CA -0.895 61.369 62.300 -0.061 0.000 0.861 112 V CB 0.958 32.809 31.823 0.047 0.000 0.985 112 V HN 0.684 nan 8.190 nan 0.000 0.436 113 A N 7.123 129.872 122.820 -0.119 0.000 2.404 113 A HA 0.583 4.903 4.320 -0.000 0.000 0.273 113 A C -0.249 177.334 177.584 -0.002 0.000 1.144 113 A CA -0.189 51.755 52.037 -0.155 0.000 0.806 113 A CB -0.295 18.667 19.000 -0.063 0.000 1.080 113 A HN 0.673 nan 8.150 nan 0.000 0.509 114 F N 1.948 121.907 119.950 0.016 0.000 2.490 114 F HA 0.404 4.931 4.527 -0.000 0.000 0.336 114 F C 1.382 177.193 175.800 0.019 0.000 1.178 114 F CA 0.323 58.338 58.000 0.025 0.000 1.301 114 F CB 0.503 39.516 39.000 0.021 0.000 1.175 114 F HN 0.750 nan 8.300 nan 0.000 0.593 115 S N -0.625 115.199 115.700 0.208 0.000 2.843 115 S HA 0.358 4.828 4.470 -0.000 0.000 0.301 115 S C 0.136 174.628 174.600 -0.181 0.000 1.206 115 S CA -0.746 57.454 58.200 0.001 0.000 0.875 115 S CB 1.386 64.580 63.200 -0.009 0.000 1.248 115 S HN 0.433 nan 8.310 nan 0.000 0.555 116 D N 0.025 120.087 120.400 -0.563 0.000 2.269 116 D HA 0.038 4.678 4.640 -0.000 0.000 0.208 116 D C 0.716 176.569 176.300 -0.746 0.000 0.963 116 D CA 1.354 54.924 54.000 -0.717 0.000 0.864 116 D CB -0.184 40.062 40.800 -0.923 0.000 0.936 116 D HN 0.594 nan 8.370 nan 0.000 0.505 117 Y N -0.106 120.178 120.300 -0.027 0.000 2.458 117 Y HA 0.373 4.922 4.550 -0.000 0.000 0.256 117 Y C 0.830 176.719 175.900 -0.019 0.000 1.159 117 Y CA -0.255 57.813 58.100 -0.053 0.000 1.261 117 Y CB 0.510 38.943 38.460 -0.045 0.000 1.119 117 Y HN -0.205 nan 8.280 nan 0.000 0.524 118 I N 0.294 120.891 120.570 0.045 0.000 2.512 118 I HA 0.394 4.564 4.170 -0.000 0.000 0.287 118 I C -1.238 174.945 176.117 0.110 0.000 1.069 118 I CA -0.562 60.811 61.300 0.122 0.000 1.056 118 I CB 1.991 40.114 38.000 0.205 0.000 1.229 118 I HN 0.065 nan 8.210 nan 0.000 0.429 119 H N 6.684 125.682 119.070 -0.119 0.000 3.094 119 H HA 0.415 4.971 4.556 -0.000 0.000 0.335 119 H C -3.009 172.220 175.328 -0.165 0.000 1.254 119 H CA -0.910 54.917 56.048 -0.368 0.000 1.240 119 H CB 3.022 32.658 29.762 -0.210 0.000 1.936 119 H HN 0.191 nan 8.280 nan 0.000 0.536 120 P HA 0.217 nan 4.420 nan 0.000 0.288 120 P C -0.829 176.477 177.300 0.010 0.000 1.267 120 P CA -0.476 62.539 63.100 -0.143 0.000 0.815 120 P CB 1.653 33.192 31.700 -0.270 0.000 0.989 121 V N 2.938 122.766 119.914 -0.143 0.000 3.295 121 V HA 0.334 4.454 4.120 -0.000 0.000 0.308 121 V C -0.333 175.546 176.094 -0.359 0.000 1.068 121 V CA -0.368 61.558 62.300 -0.624 0.000 1.062 121 V CB 1.239 32.286 31.823 -1.293 0.000 1.162 121 V HN 0.652 nan 8.190 nan 0.000 0.456 122 C N 3.488 122.533 119.300 -0.424 0.000 2.365 122 C HA 0.583 5.043 4.460 -0.000 0.000 0.349 122 C C -0.316 174.652 174.990 -0.036 0.000 1.191 122 C CA -0.885 57.951 59.018 -0.304 0.000 2.114 122 C CB 0.846 28.147 27.740 -0.732 0.000 2.367 122 C HN 0.642 nan 8.230 nan 0.000 0.530 123 L N 3.782 125.071 121.223 0.110 0.000 2.312 123 L HA 0.458 4.798 4.340 -0.000 0.000 0.281 123 L C -1.968 175.130 176.870 0.379 0.000 1.070 123 L CA -2.017 52.948 54.840 0.208 0.000 0.805 123 L CB 0.263 42.396 42.059 0.123 0.000 1.174 123 L HN 0.436 nan 8.230 nan 0.000 0.434 124 P HA 0.155 nan 4.420 nan 0.000 0.269 124 P C -1.405 176.006 177.300 0.186 0.000 1.217 124 P CA -0.245 62.925 63.100 0.116 0.000 0.783 124 P CB 0.469 32.232 31.700 0.104 0.000 0.898 125 D N -1.630 118.718 120.400 -0.086 0.000 2.450 125 D HA 0.346 4.986 4.640 -0.000 0.000 0.238 125 D C 0.961 177.031 176.300 -0.384 0.000 1.020 125 D CA -1.003 53.000 54.000 0.004 0.000 1.010 125 D CB 0.971 41.751 40.800 -0.033 0.000 1.342 125 D HN 0.143 nan 8.370 nan 0.000 0.530 126 R N 0.025 120.360 120.500 -0.274 0.000 2.091 126 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 126 R C 1.329 177.374 176.300 -0.426 0.000 1.136 126 R CA 1.757 57.528 56.100 -0.550 0.000 0.959 126 R CB -0.069 30.184 30.300 -0.078 0.000 0.856 126 R HN 0.641 nan 8.270 nan 0.000 0.437 127 E N -0.388 119.654 120.200 -0.263 0.000 2.072 127 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 127 E C 0.091 176.532 176.600 -0.264 0.000 0.982 127 E CA 0.994 57.265 56.400 -0.215 0.000 0.803 127 E CB 0.043 29.659 29.700 -0.139 0.000 0.755 127 E HN 0.217 nan 8.360 nan 0.000 0.453 128 T N 1.748 116.098 114.554 -0.339 0.000 2.793 128 T HA 0.073 4.423 4.350 -0.000 0.000 0.289 128 T C 0.921 175.394 174.700 -0.380 0.000 0.956 128 T CA 0.515 62.370 62.100 -0.408 0.000 1.177 128 T CB 0.210 68.649 68.868 -0.716 0.000 0.897 128 T HN 0.234 nan 8.240 nan 0.000 0.533 129 L N 1.641 122.858 121.223 -0.010 0.000 2.057 129 L HA -0.168 4.172 4.340 -0.000 0.000 0.489 129 L C 0.709 177.625 176.870 0.077 0.000 0.713 129 L CA 0.504 55.405 54.840 0.102 0.000 3.232 129 L CB -1.154 40.881 42.059 -0.040 0.000 0.661 129 L HN 0.486 nan 8.230 nan 0.000 0.772 130 L N 2.572 123.721 121.223 -0.124 0.000 2.546 130 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 130 L C 0.403 177.118 176.870 -0.259 0.000 1.327 130 L CA 0.886 55.589 54.840 -0.229 0.000 1.199 130 L CB -0.204 41.696 42.059 -0.265 0.000 1.401 130 L HN 0.254 nan 8.230 nan 0.000 0.440 131 Q N 1.238 120.832 119.800 -0.343 0.000 2.421 131 Q HA 0.675 5.015 4.340 -0.000 0.000 0.280 131 Q C -0.790 174.967 176.000 -0.405 0.000 1.085 131 Q CA -0.825 54.645 55.803 -0.555 0.000 0.807 131 Q CB 2.625 30.601 28.738 -1.269 0.000 1.405 131 Q HN 0.542 nan 8.270 nan 0.000 0.419 132 A N 0.749 123.383 122.820 -0.309 0.000 2.450 132 A HA 0.547 4.867 4.320 -0.000 0.000 0.255 132 A C 0.955 178.471 177.584 -0.113 0.000 1.096 132 A CA 0.956 52.890 52.037 -0.171 0.000 0.778 132 A CB -0.327 18.592 19.000 -0.135 0.000 1.031 132 A HN 1.148 nan 8.150 nan 0.000 0.494 133 G N 0.726 109.518 108.800 -0.014 0.000 2.345 133 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 133 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 133 G C 0.101 175.125 174.900 0.206 0.000 1.058 133 G CA 0.144 45.291 45.100 0.078 0.000 0.632 133 G HN 0.730 nan 8.290 nan 0.000 0.508 134 Y N 2.736 123.013 120.300 -0.039 0.000 2.526 134 Y HA 0.487 5.037 4.550 -0.000 0.000 0.330 134 Y C 1.255 177.154 175.900 -0.001 0.000 1.156 134 Y CA -0.321 57.760 58.100 -0.031 0.000 1.419 134 Y CB 0.466 38.894 38.460 -0.054 0.000 1.250 134 Y HN 0.203 nan 8.280 nan 0.000 0.540 135 K N 1.826 122.290 120.400 0.106 0.000 2.098 135 K HA 0.691 5.010 4.320 -0.000 0.000 0.258 135 K C 0.336 176.944 176.600 0.014 0.000 0.973 135 K CA -0.620 55.715 56.287 0.080 0.000 0.898 135 K CB 1.425 33.952 32.500 0.045 0.000 1.057 135 K HN 0.835 nan 8.250 nan 0.000 0.447 136 G N 0.713 109.447 108.800 -0.109 0.000 2.630 136 G HA2 0.500 4.460 3.960 -0.000 0.000 0.296 136 G HA3 0.500 4.460 3.960 -0.000 0.000 0.296 136 G C -1.453 173.064 174.900 -0.637 0.000 1.285 136 G CA -0.671 43.986 45.100 -0.738 0.000 0.958 136 G HN 0.508 nan 8.290 nan 0.000 0.479 137 R N -0.054 120.099 120.500 -0.578 0.000 2.494 137 R HA 0.636 4.976 4.340 -0.000 0.000 0.305 137 R C -1.438 174.733 176.300 -0.215 0.000 0.959 137 R CA -0.416 55.545 56.100 -0.232 0.000 0.864 137 R CB 1.893 32.186 30.300 -0.012 0.000 1.159 137 R HN 0.305 nan 8.270 nan 0.000 0.446 138 V N 3.150 123.032 119.914 -0.054 0.000 2.628 138 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 138 V C -0.284 175.830 176.094 0.033 0.000 1.045 138 V CA -0.629 61.715 62.300 0.073 0.000 0.905 138 V CB 1.962 33.925 31.823 0.234 0.000 0.997 138 V HN 1.002 nan 8.190 nan 0.000 0.436 139 T N 0.510 115.071 114.554 0.012 0.000 2.912 139 T HA 0.924 5.274 4.350 -0.000 0.000 0.299 139 T C -0.321 174.283 174.700 -0.159 0.000 1.052 139 T CA -0.199 61.840 62.100 -0.102 0.000 0.996 139 T CB 2.003 70.763 68.868 -0.180 0.000 1.070 139 T HN 1.380 nan 8.240 nan 0.000 0.465 140 G N 0.294 108.931 108.800 -0.270 0.000 2.451 140 G HA2 0.455 4.415 3.960 -0.000 0.000 0.292 140 G HA3 0.455 4.415 3.960 -0.000 0.000 0.292 140 G C -1.134 173.559 174.900 -0.346 0.000 1.427 140 G CA -0.826 44.087 45.100 -0.311 0.000 0.792 140 G HN 0.651 nan 8.290 nan 0.000 0.498 141 W N 1.111 122.420 121.300 0.015 0.000 3.102 141 W HA 0.362 5.022 4.660 -0.000 0.000 0.401 141 W C 1.121 177.649 176.519 0.015 0.000 1.070 141 W CA -0.210 57.135 57.345 -0.001 0.000 1.921 141 W CB 0.568 30.023 29.460 -0.007 0.000 1.118 141 W HN 0.789 nan 8.180 nan 0.000 0.647 142 G N 1.505 110.414 108.800 0.181 0.000 2.631 142 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.271 142 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.271 142 G C 0.537 175.497 174.900 0.100 0.000 1.302 142 G CA -0.456 44.724 45.100 0.132 0.000 1.002 142 G HN -0.067 nan 8.290 nan 0.000 0.519 143 N N -0.877 117.869 118.700 0.076 0.000 2.340 143 N HA 0.059 4.798 4.740 -0.000 0.000 0.236 143 N C 1.342 176.882 175.510 0.050 0.000 1.296 143 N CA -0.171 52.914 53.050 0.058 0.000 0.896 143 N CB 1.217 39.731 38.487 0.046 0.000 1.127 143 N HN 0.307 nan 8.380 nan 0.000 0.442 144 L N -0.431 120.816 121.223 0.041 0.000 2.357 144 L HA 0.180 4.520 4.340 -0.000 0.000 0.211 144 L C 0.672 177.561 176.870 0.030 0.000 1.075 144 L CA 0.825 55.686 54.840 0.035 0.000 0.830 144 L CB -0.001 42.076 42.059 0.029 0.000 0.996 144 L HN 0.326 nan 8.230 nan 0.000 0.467 145 K N -0.101 120.315 120.400 0.027 0.000 2.352 145 K HA 0.371 4.691 4.320 -0.000 0.000 0.240 145 K C -0.631 175.981 176.600 0.020 0.000 1.017 145 K CA -0.701 55.599 56.287 0.022 0.000 0.851 145 K CB 2.475 34.986 32.500 0.017 0.000 1.261 145 K HN -0.148 nan 8.250 nan 0.000 0.451 150 G N 1.479 110.293 108.800 0.024 0.000 3.374 150 G HA2 0.089 4.048 3.960 -0.000 0.000 0.252 150 G HA3 0.089 4.048 3.960 -0.000 0.000 0.252 150 G C -0.552 174.371 174.900 0.038 0.000 1.326 150 G CA 0.113 45.230 45.100 0.028 0.000 1.133 150 G HN 0.212 nan 8.290 nan 0.000 0.528 151 Q N 1.233 121.056 119.800 0.039 0.000 2.293 151 Q HA 0.339 4.679 4.340 -0.000 0.000 0.261 151 Q C -2.465 173.568 176.000 0.055 0.000 0.960 151 Q CA -2.242 53.593 55.803 0.053 0.000 0.882 151 Q CB 2.428 31.192 28.738 0.045 0.000 1.275 151 Q HN 0.169 nan 8.270 nan 0.000 0.445 152 P HA 0.091 nan 4.420 nan 0.000 0.278 152 P C 0.375 177.722 177.300 0.078 0.000 1.238 152 P CA -0.116 63.030 63.100 0.076 0.000 0.794 152 P CB 1.445 33.202 31.700 0.095 0.000 0.955 153 S N 1.680 117.406 115.700 0.043 0.000 2.395 153 S HA 0.037 4.506 4.470 -0.000 0.000 0.225 153 S C 0.881 175.494 174.600 0.020 0.000 1.027 153 S CA 0.939 59.153 58.200 0.023 0.000 0.965 153 S CB -0.417 62.789 63.200 0.011 0.000 0.812 153 S HN 0.478 nan 8.310 nan 0.000 0.482 154 V N -1.089 118.829 119.914 0.006 0.000 3.159 154 V HA 0.648 4.768 4.120 -0.000 0.000 0.308 154 V C -0.416 175.637 176.094 -0.069 0.000 1.190 154 V CA -1.559 60.686 62.300 -0.093 0.000 1.037 154 V CB 1.106 32.654 31.823 -0.458 0.000 1.060 154 V HN 0.193 nan 8.190 nan 0.000 0.437 155 L N 2.546 123.649 121.223 -0.199 0.000 2.678 155 L HA 0.182 4.522 4.340 -0.000 0.000 0.285 155 L C 0.237 176.895 176.870 -0.353 0.000 1.233 155 L CA 1.349 55.819 54.840 -0.618 0.000 0.920 155 L CB -0.185 41.495 42.059 -0.633 0.000 1.176 155 L HN 0.842 nan 8.230 nan 0.000 0.495 156 Q N 3.770 123.379 119.800 -0.318 0.000 2.226 156 Q HA 0.604 4.944 4.340 -0.000 0.000 0.256 156 Q C -0.978 174.931 176.000 -0.152 0.000 0.962 156 Q CA -0.438 55.268 55.803 -0.161 0.000 0.887 156 Q CB 2.162 30.848 28.738 -0.086 0.000 1.282 156 Q HN 0.580 nan 8.270 nan 0.000 0.449 157 V N 1.580 121.443 119.914 -0.085 0.000 2.760 157 V HA 0.777 4.897 4.120 -0.000 0.000 0.309 157 V C -1.506 174.583 176.094 -0.007 0.000 1.077 157 V CA -0.624 61.639 62.300 -0.061 0.000 0.910 157 V CB 2.257 34.031 31.823 -0.081 0.000 1.008 157 V HN 0.527 nan 8.190 nan 0.000 0.424 158 V N 5.969 125.897 119.914 0.024 0.000 3.012 158 V HA 0.671 4.791 4.120 -0.000 0.000 0.307 158 V C -1.323 174.823 176.094 0.087 0.000 1.166 158 V CA -0.705 61.636 62.300 0.069 0.000 0.974 158 V CB 2.788 34.675 31.823 0.105 0.000 1.040 158 V HN 0.971 nan 8.190 nan 0.000 0.428 159 N N 4.949 123.721 118.700 0.120 0.000 2.419 159 N HA 0.674 5.414 4.740 -0.000 0.000 0.277 159 N C -1.198 174.440 175.510 0.214 0.000 1.006 159 N CA -0.159 52.962 53.050 0.118 0.000 0.923 159 N CB 1.784 40.336 38.487 0.108 0.000 1.140 159 N HN 0.577 nan 8.380 nan 0.000 0.488 160 L N 2.813 124.128 121.223 0.154 0.000 2.381 160 L HA 0.585 4.925 4.340 -0.000 0.000 0.268 160 L C -2.419 174.481 176.870 0.050 0.000 0.997 160 L CA -2.002 52.912 54.840 0.123 0.000 0.818 160 L CB 2.583 44.794 42.059 0.255 0.000 1.310 160 L HN 0.220 nan 8.230 nan 0.000 0.416 161 P HA 0.345 nan 4.420 nan 0.000 0.288 161 P C -0.572 176.705 177.300 -0.038 0.000 1.267 161 P CA -0.372 62.668 63.100 -0.100 0.000 0.815 161 P CB 0.899 32.454 31.700 -0.241 0.000 0.989 162 I N 1.543 122.132 120.570 0.033 0.000 2.638 162 I HA 0.179 4.348 4.170 -0.000 0.000 0.286 162 I C 0.160 176.222 176.117 -0.091 0.000 1.088 162 I CA -0.334 60.964 61.300 -0.002 0.000 1.397 162 I CB 0.662 38.636 38.000 -0.044 0.000 1.414 162 I HN -0.002 nan 8.210 nan 0.000 0.566 163 V N 4.047 123.883 119.914 -0.130 0.000 2.628 163 V HA 0.204 4.324 4.120 -0.000 0.000 0.306 163 V C -0.440 175.571 176.094 -0.139 0.000 1.045 163 V CA -0.995 61.174 62.300 -0.219 0.000 0.905 163 V CB 1.780 33.289 31.823 -0.522 0.000 0.997 163 V HN 0.654 nan 8.190 nan 0.000 0.436 164 E N 2.241 122.369 120.200 -0.119 0.000 2.558 164 E HA -0.007 4.343 4.350 -0.000 0.000 0.255 164 E C 1.135 177.702 176.600 -0.056 0.000 0.968 164 E CA 0.196 56.549 56.400 -0.079 0.000 0.939 164 E CB 0.178 29.840 29.700 -0.063 0.000 0.921 164 E HN 0.533 nan 8.360 nan 0.000 0.477 165 R N 4.273 124.751 120.500 -0.036 0.000 2.153 165 R HA -0.195 4.145 4.340 -0.000 0.000 0.252 165 R C -0.928 175.360 176.300 -0.019 0.000 1.158 165 R CA 1.671 57.758 56.100 -0.020 0.000 0.975 165 R CB -0.779 29.510 30.300 -0.020 0.000 0.871 165 R HN 0.482 nan 8.270 nan 0.000 0.450 166 P HA -0.147 nan 4.420 nan 0.000 0.208 166 P C 1.384 178.692 177.300 0.014 0.000 1.195 166 P CA 1.346 64.442 63.100 -0.007 0.000 0.927 166 P CB -0.070 31.625 31.700 -0.009 0.000 0.778 167 V N -0.299 119.626 119.914 0.019 0.000 2.277 167 V HA -0.360 3.760 4.120 -0.000 0.000 0.253 167 V C 2.583 178.753 176.094 0.126 0.000 1.067 167 V CA 2.270 64.612 62.300 0.069 0.000 1.047 167 V CB -1.821 30.034 31.823 0.053 0.000 0.649 167 V HN 0.241 nan 8.190 nan 0.000 0.447 168 c N -0.450 118.192 118.600 0.070 0.000 2.401 168 c HA -0.213 4.357 4.570 -0.000 0.000 0.276 168 c C 2.801 176.956 174.090 0.109 0.000 1.233 168 c CA 1.485 57.898 56.329 0.140 0.000 1.753 168 c CB -1.056 41.482 42.510 0.047 0.000 2.029 168 c HN 0.591 nan 8.230 nan 0.000 0.478 169 K N 0.674 121.096 120.400 0.038 0.000 2.103 169 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 169 K C 1.462 178.081 176.600 0.032 0.000 1.048 169 K CA 1.753 58.045 56.287 0.008 0.000 0.930 169 K CB -0.285 32.208 32.500 -0.011 0.000 0.716 169 K HN 0.530 nan 8.250 nan 0.000 0.444 170 D N 0.226 120.660 120.400 0.057 0.000 2.085 170 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 170 D C 2.061 178.401 176.300 0.066 0.000 0.981 170 D CA 1.686 55.719 54.000 0.055 0.000 0.834 170 D CB -0.468 40.368 40.800 0.060 0.000 0.992 170 D HN 0.309 nan 8.370 nan 0.000 0.457 171 S N -0.129 115.632 115.700 0.103 0.000 2.380 171 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 171 S C 1.367 176.010 174.600 0.072 0.000 1.043 171 S CA 1.384 59.632 58.200 0.080 0.000 1.038 171 S CB -0.723 62.529 63.200 0.087 0.000 0.872 171 S HN 0.203 nan 8.310 nan 0.000 0.456 172 T N 0.486 115.102 114.554 0.103 0.000 2.829 172 T HA 0.505 4.855 4.350 -0.000 0.000 0.282 172 T C 0.368 175.104 174.700 0.059 0.000 0.990 172 T CA -0.860 61.306 62.100 0.110 0.000 1.028 172 T CB 1.112 70.103 68.868 0.206 0.000 0.951 172 T HN 0.299 nan 8.240 nan 0.000 0.460 173 R N 3.038 123.570 120.500 0.054 0.000 2.320 173 R HA 0.282 4.622 4.340 -0.000 0.000 0.211 173 R C -0.147 176.166 176.300 0.021 0.000 0.931 173 R CA 0.003 56.120 56.100 0.029 0.000 1.071 173 R CB -0.199 30.116 30.300 0.025 0.000 1.025 173 R HN 0.452 nan 8.270 nan 0.000 0.495 174 I N 0.124 120.714 120.570 0.033 0.000 2.577 174 I HA 0.162 4.332 4.170 -0.000 0.000 0.300 174 I C 0.650 176.731 176.117 -0.059 0.000 0.990 174 I CA -0.837 60.471 61.300 0.013 0.000 1.283 174 I CB 1.067 39.123 38.000 0.092 0.000 1.411 174 I HN -0.116 nan 8.210 nan 0.000 0.515 175 R N 6.025 126.483 120.500 -0.070 0.000 2.609 175 R HA 0.195 4.534 4.340 -0.000 0.000 0.271 175 R C -0.138 176.075 176.300 -0.145 0.000 1.403 175 R CA -0.457 55.586 56.100 -0.095 0.000 1.138 175 R CB -0.130 30.125 30.300 -0.075 0.000 1.142 175 R HN 0.560 nan 8.270 nan 0.000 0.559 176 I N 2.742 123.195 120.570 -0.195 0.000 2.397 176 I HA 0.064 4.234 4.170 -0.000 0.000 0.291 176 I C 0.704 176.716 176.117 -0.175 0.000 1.125 176 I CA -0.240 60.899 61.300 -0.268 0.000 1.961 176 I CB -1.626 36.148 38.000 -0.377 0.000 1.508 176 I HN 0.391 nan 8.210 nan 0.000 0.886 177 T N 1.755 116.228 114.554 -0.136 0.000 2.589 177 T HA -0.196 4.154 4.350 -0.000 0.000 0.376 177 T C 1.000 175.652 174.700 -0.080 0.000 1.060 177 T CA 1.139 63.180 62.100 -0.098 0.000 1.096 177 T CB 0.295 69.109 68.868 -0.089 0.000 1.016 177 T HN 0.640 nan 8.240 nan 0.000 0.543 178 D N 0.805 121.163 120.400 -0.070 0.000 2.355 178 D HA -0.012 4.627 4.640 -0.000 0.000 0.218 178 D C 0.944 177.200 176.300 -0.073 0.000 1.004 178 D CA 0.340 54.298 54.000 -0.071 0.000 0.880 178 D CB -0.112 40.636 40.800 -0.087 0.000 0.911 178 D HN 0.532 nan 8.370 nan 0.000 0.528 179 N N 1.126 119.801 118.700 -0.042 0.000 2.410 179 N HA 0.070 4.810 4.740 -0.000 0.000 0.231 179 N C 0.280 175.857 175.510 0.110 0.000 1.172 179 N CA 0.187 53.248 53.050 0.017 0.000 0.849 179 N CB 0.203 38.678 38.487 -0.020 0.000 1.116 179 N HN 0.393 nan 8.380 nan 0.000 0.485 180 M N -1.544 118.133 119.600 0.127 0.000 2.389 180 M HA 0.444 4.924 4.480 -0.000 0.000 0.291 180 M C -1.738 174.655 176.300 0.156 0.000 1.128 180 M CA -1.077 54.285 55.300 0.104 0.000 0.942 180 M CB 1.391 33.964 32.600 -0.044 0.000 1.783 180 M HN -0.127 nan 8.290 nan 0.000 0.501 181 F N 1.040 121.055 119.950 0.108 0.000 2.639 181 F HA 0.997 5.523 4.527 -0.000 0.000 0.339 181 F C -0.744 175.107 175.800 0.086 0.000 1.071 181 F CA -1.067 56.966 58.000 0.055 0.000 0.994 181 F CB 1.238 40.255 39.000 0.028 0.000 1.341 181 F HN 1.037 nan 8.300 nan 0.000 0.498 182 c N 1.629 120.359 118.600 0.216 0.000 2.712 182 c HA 0.981 5.550 4.570 -0.000 0.000 0.308 182 c C -0.810 173.402 174.090 0.202 0.000 1.201 182 c CA -0.150 56.300 56.329 0.202 0.000 1.554 182 c CB 0.568 43.200 42.510 0.203 0.000 2.117 182 c HN 1.414 nan 8.230 nan 0.000 0.480 183 A N 2.883 125.878 122.820 0.293 0.000 2.422 183 A HA 0.775 5.095 4.320 -0.000 0.000 0.302 183 A C -1.745 175.997 177.584 0.263 0.000 1.041 183 A CA -0.403 51.740 52.037 0.176 0.000 0.708 183 A CB 0.859 19.944 19.000 0.140 0.000 1.257 183 A HN 0.932 nan 8.150 nan 0.000 0.414 184 Y N 1.716 122.236 120.300 0.367 0.000 2.335 184 Y HA 0.285 4.835 4.550 -0.000 0.000 0.339 184 Y C 1.227 177.348 175.900 0.369 0.000 0.987 184 Y CA -0.361 57.911 58.100 0.286 0.000 1.140 184 Y CB 1.877 40.444 38.460 0.180 0.000 1.173 184 Y HN 0.779 nan 8.280 nan 0.000 0.486 185 K N 2.288 122.976 120.400 0.480 0.000 2.589 185 K HA -0.116 4.204 4.320 -0.000 0.000 0.195 185 K C -0.307 176.451 176.600 0.263 0.000 1.040 185 K CA 0.597 57.126 56.287 0.403 0.000 0.950 185 K CB -0.186 32.486 32.500 0.286 0.000 0.781 185 K HN 0.586 nan 8.250 nan 0.000 0.486 186 K N 1.491 121.783 120.400 -0.180 0.000 5.910 186 K HA -0.177 4.143 4.320 -0.000 0.000 0.496 186 K C -1.013 175.332 176.600 -0.425 0.000 1.222 186 K CA 0.302 56.345 56.287 -0.406 0.000 1.422 186 K CB -0.785 31.230 32.500 -0.808 0.000 1.780 186 K HN 0.321 nan 8.250 nan 0.000 0.384 187 R N 0.835 121.222 120.500 -0.188 0.000 2.489 187 R HA 0.310 4.650 4.340 -0.000 0.000 0.287 187 R C 0.782 177.047 176.300 -0.059 0.000 1.053 187 R CA 0.663 56.717 56.100 -0.076 0.000 1.036 187 R CB 0.869 31.151 30.300 -0.029 0.000 0.966 187 R HN 0.644 nan 8.270 nan 0.000 0.432 188 G N 1.846 110.691 108.800 0.075 0.000 2.476 188 G HA2 0.346 4.306 3.960 -0.000 0.000 0.309 188 G HA3 0.346 4.306 3.960 -0.000 0.000 0.309 188 G C -1.874 173.188 174.900 0.270 0.000 1.575 188 G CA -0.448 44.756 45.100 0.172 0.000 0.913 188 G HN 0.486 nan 8.290 nan 0.000 0.623 189 D N -0.471 120.056 120.400 0.213 0.000 2.926 189 D HA 0.521 5.161 4.640 -0.000 0.000 0.272 189 D C -0.469 175.933 176.300 0.170 0.000 1.172 189 D CA 0.213 54.345 54.000 0.221 0.000 0.731 189 D CB 1.494 42.406 40.800 0.185 0.000 1.282 189 D HN 0.967 nan 8.370 nan 0.000 0.430 190 A N 1.149 124.078 122.820 0.181 0.000 2.302 190 A HA 0.532 4.852 4.320 -0.000 0.000 0.295 190 A C 0.434 178.058 177.584 0.066 0.000 1.235 190 A CA -0.397 51.721 52.037 0.136 0.000 0.876 190 A CB 0.154 19.259 19.000 0.176 0.000 1.133 190 A HN 0.539 nan 8.150 nan 0.000 0.533 191 c N 2.243 120.880 118.600 0.061 0.000 2.347 191 c HA 0.491 5.061 4.570 -0.000 0.000 0.366 191 c C 0.796 174.911 174.090 0.041 0.000 1.241 191 c CA -0.479 55.874 56.329 0.040 0.000 2.360 191 c CB 0.119 42.656 42.510 0.044 0.000 2.290 191 c HN 0.937 nan 8.230 nan 0.000 0.587 192 E N 0.494 120.713 120.200 0.032 0.000 2.558 192 E HA 0.374 4.724 4.350 -0.000 0.000 0.255 192 E C 0.925 177.565 176.600 0.067 0.000 0.968 192 E CA 1.924 58.351 56.400 0.046 0.000 0.939 192 E CB 0.141 29.862 29.700 0.036 0.000 0.921 192 E HN 1.050 nan 8.360 nan 0.000 0.477 193 G N 3.558 112.408 108.800 0.084 0.000 2.255 193 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.196 193 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.196 193 G C 0.480 175.455 174.900 0.125 0.000 0.998 193 G CA 0.044 45.206 45.100 0.102 0.000 0.656 193 G HN 0.571 nan 8.290 nan 0.000 0.490 194 D N 1.311 121.777 120.400 0.110 0.000 2.349 194 D HA 0.216 4.856 4.640 -0.000 0.000 0.214 194 D C 1.107 177.484 176.300 0.129 0.000 1.063 194 D CA 0.488 54.556 54.000 0.114 0.000 0.847 194 D CB 0.445 41.305 40.800 0.099 0.000 0.933 194 D HN 0.360 nan 8.370 nan 0.000 0.513 195 S N -0.331 115.445 115.700 0.126 0.000 2.563 195 S HA 0.326 4.796 4.470 -0.000 0.000 0.284 195 S C 1.645 176.323 174.600 0.130 0.000 1.331 195 S CA 0.515 58.806 58.200 0.151 0.000 1.047 195 S CB 1.181 64.492 63.200 0.184 0.000 0.859 195 S HN 0.444 nan 8.310 nan 0.000 0.514 196 G N 1.469 110.362 108.800 0.155 0.000 2.234 196 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.260 196 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.260 196 G C 0.430 175.437 174.900 0.178 0.000 0.987 196 G CA -0.048 45.139 45.100 0.146 0.000 0.625 196 G HN 1.164 nan 8.290 nan 0.000 0.532 197 G N 0.479 109.390 108.800 0.184 0.000 2.569 197 G HA2 0.558 4.518 3.960 -0.000 0.000 0.249 197 G HA3 0.558 4.518 3.960 -0.000 0.000 0.249 197 G C -2.295 172.751 174.900 0.243 0.000 1.216 197 G CA -0.502 44.713 45.100 0.191 0.000 0.845 197 G HN 0.289 nan 8.290 nan 0.000 0.568 198 P HA 0.278 nan 4.420 nan 0.000 0.282 198 P C -1.085 176.394 177.300 0.298 0.000 1.249 198 P CA -0.353 62.908 63.100 0.268 0.000 0.806 198 P CB 0.912 32.761 31.700 0.248 0.000 0.984 199 F N 4.127 124.180 119.950 0.171 0.000 2.366 199 F HA 0.458 4.985 4.527 -0.000 0.000 0.366 199 F C -0.746 175.133 175.800 0.133 0.000 1.096 199 F CA -0.825 57.235 58.000 0.100 0.000 1.060 199 F CB 0.586 39.571 39.000 -0.025 0.000 1.282 199 F HN 0.091 nan 8.300 nan 0.000 0.450 200 V N 4.115 123.956 119.914 -0.122 0.000 2.769 200 V HA 0.724 4.843 4.120 -0.000 0.000 0.312 200 V C -0.678 175.441 176.094 0.042 0.000 1.058 200 V CA -0.887 61.451 62.300 0.062 0.000 0.952 200 V CB 2.053 33.998 31.823 0.203 0.000 1.019 200 V HN 0.788 nan 8.190 nan 0.000 0.445 201 M N 2.777 122.463 119.600 0.143 0.000 2.457 201 M HA 0.531 5.011 4.480 -0.000 0.000 0.300 201 M C -0.814 175.414 176.300 -0.121 0.000 1.141 201 M CA -0.544 54.767 55.300 0.017 0.000 0.901 201 M CB 2.694 35.283 32.600 -0.019 0.000 1.687 201 M HN 0.770 nan 8.290 nan 0.000 0.449 202 K N 1.211 121.283 120.400 -0.547 0.000 2.234 202 K HA 0.378 4.697 4.320 -0.000 0.000 0.277 202 K C 0.160 176.503 176.600 -0.429 0.000 1.038 202 K CA -0.121 55.623 56.287 -0.905 0.000 0.888 202 K CB 1.569 33.096 32.500 -1.621 0.000 1.091 202 K HN 0.767 nan 8.250 nan 0.000 0.467 203 S N 3.608 119.167 115.700 -0.234 0.000 2.215 203 S HA -0.129 4.340 4.470 -0.000 0.000 0.153 203 S C 0.797 175.303 174.600 -0.156 0.000 1.352 203 S CA 1.144 59.268 58.200 -0.127 0.000 2.310 203 S CB -0.418 62.804 63.200 0.038 0.000 0.348 203 S HN 1.019 nan 8.310 nan 0.000 0.354 204 N N 0.770 119.463 118.700 -0.012 0.000 2.231 204 N HA -0.396 4.344 4.740 -0.000 0.000 0.232 204 N C 0.318 175.811 175.510 -0.028 0.000 1.357 204 N CA 1.297 54.347 53.050 -0.000 0.000 0.795 204 N CB -1.507 37.007 38.487 0.044 0.000 1.266 204 N HN 0.682 nan 8.380 nan 0.000 0.616 205 N N -1.221 117.437 118.700 -0.071 0.000 2.815 205 N HA -0.217 4.523 4.740 -0.000 0.000 0.247 205 N C -0.738 174.680 175.510 -0.154 0.000 1.030 205 N CA 1.639 54.618 53.050 -0.118 0.000 0.881 205 N CB -0.556 37.892 38.487 -0.065 0.000 1.134 205 N HN 0.591 nan 8.380 nan 0.000 0.582 206 R N -1.019 119.401 120.500 -0.133 0.000 2.528 206 R HA 0.370 4.710 4.340 -0.000 0.000 0.271 206 R C -0.489 175.632 176.300 -0.298 0.000 1.056 206 R CA -0.333 55.660 56.100 -0.178 0.000 1.117 206 R CB 0.480 30.621 30.300 -0.265 0.000 1.085 206 R HN 0.123 nan 8.270 nan 0.000 0.530 207 W N 1.275 122.411 121.300 -0.272 0.000 2.390 207 W HA 0.302 4.962 4.660 -0.000 0.000 0.312 207 W C -0.652 175.570 176.519 -0.495 0.000 1.123 207 W CA -0.031 57.149 57.345 -0.275 0.000 1.202 207 W CB 0.668 29.966 29.460 -0.269 0.000 1.251 207 W HN 0.386 nan 8.180 nan 0.000 0.511 208 Y N 1.230 121.511 120.300 -0.031 0.000 2.393 208 Y HA 0.211 4.761 4.550 -0.000 0.000 0.341 208 Y C 0.234 176.112 175.900 -0.037 0.000 0.988 208 Y CA -1.296 56.762 58.100 -0.070 0.000 1.078 208 Y CB 1.921 40.348 38.460 -0.055 0.000 1.203 208 Y HN 0.310 nan 8.280 nan 0.000 0.453 209 Q N 3.645 123.511 119.800 0.110 0.000 2.490 209 Q HA 0.163 4.503 4.340 -0.000 0.000 0.226 209 Q C 0.131 176.260 176.000 0.215 0.000 1.132 209 Q CA -0.410 55.469 55.803 0.125 0.000 0.928 209 Q CB 0.435 29.209 28.738 0.059 0.000 1.299 209 Q HN 0.755 nan 8.270 nan 0.000 0.528 210 M N 1.274 121.035 119.600 0.268 0.000 2.319 210 M HA 0.176 4.656 4.480 -0.000 0.000 0.265 210 M C 0.853 177.357 176.300 0.341 0.000 1.068 210 M CA 0.689 56.122 55.300 0.221 0.000 1.118 210 M CB -0.481 32.204 32.600 0.141 0.000 1.395 210 M HN 0.531 nan 8.290 nan 0.000 0.435 211 G N -0.392 108.709 108.800 0.501 0.000 2.788 211 G HA2 0.738 4.698 3.960 -0.000 0.000 0.293 211 G HA3 0.738 4.698 3.960 -0.000 0.000 0.293 211 G C -1.461 173.663 174.900 0.372 0.000 1.392 211 G CA -0.651 44.714 45.100 0.441 0.000 0.810 211 G HN 0.136 nan 8.290 nan 0.000 0.508 212 I N 0.253 121.008 120.570 0.308 0.000 2.619 212 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 212 I C -0.234 176.059 176.117 0.294 0.000 1.100 212 I CA -1.034 60.444 61.300 0.297 0.000 1.043 212 I CB 2.465 40.597 38.000 0.221 0.000 1.239 212 I HN 0.156 nan 8.210 nan 0.000 0.420 213 V N 4.563 124.661 119.914 0.307 0.000 2.529 213 V HA 0.020 4.140 4.120 -0.000 0.000 0.292 213 V C 0.826 176.949 176.094 0.048 0.000 1.028 213 V CA 0.786 63.151 62.300 0.108 0.000 1.074 213 V CB 1.115 33.033 31.823 0.157 0.000 0.958 213 V HN 0.965 nan 8.190 nan 0.000 0.481 214 S N 3.421 119.051 115.700 -0.118 0.000 3.039 214 S HA 0.336 4.806 4.470 -0.000 0.000 0.251 214 S C 1.110 175.557 174.600 -0.256 0.000 1.064 214 S CA 0.610 58.765 58.200 -0.075 0.000 0.822 214 S CB 0.406 63.581 63.200 -0.041 0.000 0.802 214 S HN 0.895 nan 8.310 nan 0.000 0.519 215 A N 1.152 123.774 122.820 -0.330 0.000 2.855 215 A HA 0.647 4.966 4.320 -0.000 0.000 0.301 215 A C 0.734 178.028 177.584 -0.483 0.000 1.076 215 A CA 0.036 51.793 52.037 -0.467 0.000 1.004 215 A CB -0.689 17.868 19.000 -0.738 0.000 1.152 215 A HN 0.759 nan 8.150 nan 0.000 0.531 216 G N 1.183 109.796 108.800 -0.312 0.000 2.919 216 G HA2 0.226 4.185 3.960 -0.000 0.000 0.332 216 G HA3 0.226 4.185 3.960 -0.000 0.000 0.332 216 G C 0.751 175.512 174.900 -0.231 0.000 0.213 216 G CA 0.457 45.422 45.100 -0.226 0.000 1.223 216 G HN 1.547 nan 8.290 nan 0.000 0.304 220 c N 1.573 120.166 118.600 -0.012 0.000 3.033 220 c HA 0.511 5.081 4.570 -0.000 0.000 0.385 220 c C -0.222 173.879 174.090 0.017 0.000 0.945 220 c CA 0.129 56.465 56.329 0.012 0.000 1.252 220 c CB -0.986 41.530 42.510 0.011 0.000 1.553 220 c HN 1.299 nan 8.230 nan 0.000 0.563 225 Y N -0.649 119.712 120.300 0.102 0.000 2.553 225 Y HA 0.563 5.113 4.550 -0.000 0.000 0.347 225 Y C 0.651 176.589 175.900 0.064 0.000 1.019 225 Y CA -0.733 57.439 58.100 0.120 0.000 1.032 225 Y CB 2.374 40.934 38.460 0.165 0.000 1.284 225 Y HN 0.798 nan 8.280 nan 0.000 0.466 226 G N 1.461 110.379 108.800 0.195 0.000 2.390 226 G HA2 0.442 4.402 3.960 -0.000 0.000 0.270 226 G HA3 0.442 4.402 3.960 -0.000 0.000 0.270 226 G C -0.982 173.850 174.900 -0.113 0.000 1.211 226 G CA -0.472 44.542 45.100 -0.144 0.000 0.842 226 G HN 0.469 nan 8.290 nan 0.000 0.519 227 F N 1.086 120.809 119.950 -0.377 0.000 2.420 227 F HA 0.351 4.878 4.527 -0.000 0.000 0.352 227 F C -0.297 175.115 175.800 -0.646 0.000 1.108 227 F CA -0.785 56.997 58.000 -0.363 0.000 1.162 227 F CB 1.159 40.026 39.000 -0.221 0.000 1.118 227 F HN 0.293 nan 8.300 nan 0.000 0.510 228 Y N 0.614 120.716 120.300 -0.330 0.000 2.393 228 Y HA 0.260 4.810 4.550 -0.000 0.000 0.341 228 Y C 0.420 176.034 175.900 -0.476 0.000 0.988 228 Y CA -1.106 56.682 58.100 -0.520 0.000 1.078 228 Y CB 1.824 39.642 38.460 -1.070 0.000 1.203 228 Y HN 0.455 nan 8.280 nan 0.000 0.453 229 T N 3.079 117.607 114.554 -0.045 0.000 2.916 229 T HA -0.057 4.293 4.350 -0.000 0.000 0.303 229 T C -0.155 174.639 174.700 0.156 0.000 1.025 229 T CA -0.076 62.058 62.100 0.057 0.000 1.142 229 T CB -0.110 68.826 68.868 0.112 0.000 0.947 229 T HN 0.483 nan 8.240 nan 0.000 0.544 230 H N 4.309 123.488 119.070 0.181 0.000 3.089 230 H HA 0.143 4.699 4.556 -0.000 0.000 0.262 230 H C 1.027 176.522 175.328 0.279 0.000 1.160 230 H CA -0.327 55.935 56.048 0.358 0.000 1.482 230 H CB 0.215 30.157 29.762 0.300 0.000 1.511 230 H HN 0.384 nan 8.280 nan 0.000 0.483 231 V N 6.318 126.401 119.914 0.281 0.000 2.233 231 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 231 V C 2.218 178.488 176.094 0.293 0.000 1.050 231 V CA 2.055 64.516 62.300 0.269 0.000 1.010 231 V CB -0.936 31.028 31.823 0.235 0.000 0.637 231 V HN 0.626 nan 8.190 nan 0.000 0.444 232 F N 1.477 121.542 119.950 0.192 0.000 2.069 232 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 232 F C 2.235 178.180 175.800 0.243 0.000 1.113 232 F CA 1.685 59.802 58.000 0.195 0.000 1.214 232 F CB -0.326 38.771 39.000 0.162 0.000 0.978 232 F HN -0.053 nan 8.300 nan 0.000 0.474 233 R N 0.464 121.193 120.500 0.381 0.000 2.845 233 R HA 0.065 4.405 4.340 -0.000 0.000 0.220 233 R C 0.294 176.621 176.300 0.044 0.000 1.528 233 R CA 0.366 56.504 56.100 0.064 0.000 1.374 233 R CB -0.540 29.736 30.300 -0.040 0.000 1.104 233 R HN 0.460 nan 8.270 nan 0.000 0.510 234 L N -1.957 119.283 121.223 0.029 0.000 4.368 234 L HA 0.016 4.356 4.340 -0.000 0.000 0.430 234 L C 1.408 178.345 176.870 0.112 0.000 1.098 234 L CA 0.002 54.922 54.840 0.134 0.000 1.557 234 L CB 0.180 42.382 42.059 0.238 0.000 1.638 234 L HN -0.019 nan 8.230 nan 0.000 0.622 235 K N 0.945 121.319 120.400 -0.043 0.000 2.281 235 K HA -0.168 4.152 4.320 -0.000 0.000 0.203 235 K C 1.560 178.119 176.600 -0.068 0.000 1.046 235 K CA 1.256 57.509 56.287 -0.057 0.000 0.938 235 K CB 0.243 32.664 32.500 -0.131 0.000 0.737 235 K HN 0.267 nan 8.250 nan 0.000 0.458 236 K N -0.218 120.148 120.400 -0.057 0.000 1.963 236 K HA -0.213 4.106 4.320 -0.000 0.000 0.216 236 K C 1.797 178.401 176.600 0.007 0.000 1.045 236 K CA 1.876 58.145 56.287 -0.029 0.000 0.954 236 K CB -0.582 31.920 32.500 0.003 0.000 0.732 236 K HN 0.269 nan 8.250 nan 0.000 0.442 237 W N 2.290 123.541 121.300 -0.081 0.000 2.325 237 W HA -0.187 4.473 4.660 -0.000 0.000 0.299 237 W C 1.614 178.043 176.519 -0.151 0.000 1.215 237 W CA 1.393 58.667 57.345 -0.118 0.000 1.244 237 W CB -0.300 29.089 29.460 -0.118 0.000 1.140 237 W HN 0.050 nan 8.180 nan 0.000 0.523 238 I N 0.192 120.611 120.570 -0.252 0.000 2.361 238 I HA -0.340 3.830 4.170 -0.000 0.000 0.251 238 I C 2.406 178.206 176.117 -0.528 0.000 1.133 238 I CA 1.593 62.606 61.300 -0.477 0.000 1.413 238 I CB -0.457 37.442 38.000 -0.169 0.000 1.073 238 I HN 0.170 nan 8.210 nan 0.000 0.424 239 Q N 0.169 119.755 119.800 -0.357 0.000 2.226 239 Q HA -0.133 4.207 4.340 -0.000 0.000 0.199 239 Q C 2.106 177.901 176.000 -0.342 0.000 0.945 239 Q CA 0.526 56.133 55.803 -0.326 0.000 0.861 239 Q CB -0.023 28.600 28.738 -0.191 0.000 0.953 239 Q HN 0.322 nan 8.270 nan 0.000 0.490 240 K N 0.831 121.055 120.400 -0.292 0.000 2.360 240 K HA -0.129 4.191 4.320 -0.000 0.000 0.201 240 K C 1.452 177.855 176.600 -0.329 0.000 1.046 240 K CA 0.859 57.008 56.287 -0.230 0.000 0.940 240 K CB 0.238 32.665 32.500 -0.122 0.000 0.748 240 K HN 0.014 nan 8.250 nan 0.000 0.465 241 V N 0.567 120.131 119.914 -0.583 0.000 2.795 241 V HA -0.095 4.025 4.120 -0.000 0.000 0.243 241 V C 2.035 177.681 176.094 -0.747 0.000 1.069 241 V CA 0.487 62.342 62.300 -0.741 0.000 1.089 241 V CB -0.013 31.098 31.823 -1.186 0.000 0.756 241 V HN 0.232 nan 8.190 nan 0.000 0.471 242 I N 0.660 120.732 120.570 -0.829 0.000 2.286 242 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 242 I C 2.244 178.172 176.117 -0.314 0.000 1.104 242 I CA 1.301 62.087 61.300 -0.856 0.000 1.397 242 I CB -1.322 36.096 38.000 -0.970 0.000 1.072 242 I HN 0.328 nan 8.210 nan 0.000 0.417 243 D N 0.720 120.968 120.400 -0.253 0.000 2.123 243 D HA -0.264 4.375 4.640 -0.000 0.000 0.196 243 D C 2.039 178.317 176.300 -0.037 0.000 0.992 243 D CA 1.111 55.042 54.000 -0.115 0.000 0.833 243 D CB -0.343 40.390 40.800 -0.111 0.000 0.954 243 D HN 0.457 nan 8.370 nan 0.000 0.455 244 Q N -1.153 118.627 119.800 -0.033 0.000 2.500 244 Q HA -0.069 4.271 4.340 -0.000 0.000 0.213 244 Q C -0.064 176.066 176.000 0.217 0.000 0.974 244 Q CA 0.468 56.310 55.803 0.066 0.000 0.918 244 Q CB 0.173 28.946 28.738 0.059 0.000 0.980 244 Q HN 0.111 nan 8.270 nan 0.000 0.505 245 F N 0.000 119.979 119.950 0.048 0.000 2.286 245 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 245 F CA 0.000 58.099 58.000 0.166 0.000 1.383 245 F CB 0.000 39.191 39.000 0.318 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574