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 1tb6_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EVGKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDA GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 0.000 176.130 176.117 0.021 0.000 1.063 16 I CA 0.000 61.311 61.300 0.018 0.000 1.566 16 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 17 V N 5.889 125.822 119.914 0.032 0.000 2.383 17 V HA 0.458 4.578 4.120 -0.000 0.000 0.275 17 V C 0.638 176.753 176.094 0.034 0.000 1.036 17 V CA -0.300 62.019 62.300 0.031 0.000 0.889 17 V CB 1.085 32.929 31.823 0.035 0.000 0.985 17 V HN 0.847 nan 8.190 nan 0.000 0.459 18 E N 2.020 122.235 120.200 0.025 0.000 2.442 18 E HA -0.158 4.192 4.350 -0.000 0.000 0.256 18 E C 0.458 177.073 176.600 0.025 0.000 1.095 18 E CA 0.976 57.392 56.400 0.025 0.000 0.747 18 E CB -1.202 28.520 29.700 0.036 0.000 1.310 18 E HN 0.999 nan 8.360 nan 0.000 0.396 19 G N -0.713 108.094 108.800 0.010 0.000 2.857 19 G HA2 0.749 4.709 3.960 -0.000 0.000 0.217 19 G HA3 0.749 4.709 3.960 -0.000 0.000 0.217 19 G C -0.386 174.507 174.900 -0.012 0.000 1.357 19 G CA 0.172 45.271 45.100 -0.002 0.000 1.033 19 G HN 0.126 nan 8.290 nan 0.000 0.571 20 S N -0.764 114.920 115.700 -0.027 0.000 2.588 20 S HA 0.429 4.899 4.470 -0.000 0.000 0.275 20 S C -1.894 172.680 174.600 -0.043 0.000 1.130 20 S CA -0.770 57.415 58.200 -0.026 0.000 0.855 20 S CB 1.909 65.100 63.200 -0.015 0.000 1.116 20 S HN 0.452 nan 8.310 nan 0.000 0.472 21 D N 2.362 122.745 120.400 -0.029 0.000 2.412 21 D HA 0.425 5.065 4.640 -0.000 0.000 0.257 21 D C 0.524 176.821 176.300 -0.005 0.000 1.217 21 D CA 0.347 54.330 54.000 -0.027 0.000 0.897 21 D CB 0.254 41.061 40.800 0.011 0.000 1.132 21 D HN 0.715 nan 8.370 nan 0.000 0.493 22 A N 3.429 126.232 122.820 -0.028 0.000 2.492 22 A HA 0.083 4.402 4.320 -0.000 0.000 0.236 22 A C 0.684 178.305 177.584 0.061 0.000 1.078 22 A CA -0.113 51.911 52.037 -0.021 0.000 0.773 22 A CB 0.276 19.224 19.000 -0.088 0.000 1.023 22 A HN 0.563 nan 8.150 nan 0.000 0.504 23 E N 0.170 120.356 120.200 -0.024 0.000 2.314 23 E HA 0.289 4.639 4.350 -0.000 0.000 0.262 23 E C -0.316 176.198 176.600 -0.142 0.000 1.093 23 E CA -0.799 55.566 56.400 -0.059 0.000 0.908 23 E CB 0.602 30.265 29.700 -0.061 0.000 1.091 23 E HN 0.458 nan 8.360 nan 0.000 0.425 24 I N 1.850 122.286 120.570 -0.223 0.000 2.668 24 I HA -0.051 4.119 4.170 -0.000 0.000 0.285 24 I C 1.491 177.546 176.117 -0.104 0.000 1.168 24 I CA 1.095 62.235 61.300 -0.267 0.000 1.424 24 I CB -0.583 37.302 38.000 -0.192 0.000 1.377 24 I HN 0.937 nan 8.210 nan 0.000 0.560 25 G N 5.625 114.391 108.800 -0.056 0.000 2.155 25 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.257 25 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.257 25 G C 1.029 175.807 174.900 -0.205 0.000 0.983 25 G CA 0.661 45.733 45.100 -0.046 0.000 0.676 25 G HN 0.644 nan 8.290 nan 0.000 0.528 26 M N 0.018 119.482 119.600 -0.226 0.000 2.296 26 M HA 0.180 4.660 4.480 -0.000 0.000 0.265 26 M C 1.358 177.326 176.300 -0.554 0.000 1.064 26 M CA 1.952 57.068 55.300 -0.307 0.000 1.109 26 M CB 0.209 32.676 32.600 -0.221 0.000 1.396 26 M HN 0.386 nan 8.290 nan 0.000 0.430 27 S N 0.536 115.877 115.700 -0.600 0.000 2.359 27 S HA 0.332 4.802 4.470 -0.000 0.000 0.148 27 S C -1.963 172.085 174.600 -0.919 0.000 1.610 27 S CA -1.213 56.394 58.200 -0.989 0.000 1.274 27 S CB 0.612 63.455 63.200 -0.595 0.000 1.380 27 S HN 0.232 nan 8.310 nan 0.000 0.380 28 P HA 0.018 nan 4.420 nan 0.000 0.236 28 P C 0.546 177.753 177.300 -0.155 0.000 1.172 28 P CA 0.470 63.344 63.100 -0.378 0.000 0.759 28 P CB -0.336 31.229 31.700 -0.226 0.000 0.843 29 W N -1.511 119.828 121.300 0.065 0.000 3.177 29 W HA 0.464 5.124 4.660 -0.000 0.000 0.309 29 W C 0.522 177.111 176.519 0.116 0.000 1.224 29 W CA -0.690 56.703 57.345 0.080 0.000 1.718 29 W CB -1.337 28.149 29.460 0.043 0.000 1.078 29 W HN -0.206 nan 8.180 nan 0.000 0.618 30 Q N 2.298 122.182 119.800 0.141 0.000 2.274 30 Q HA 0.271 4.611 4.340 -0.000 0.000 0.280 30 Q C -0.663 175.532 176.000 0.324 0.000 1.047 30 Q CA 0.395 56.343 55.803 0.242 0.000 0.907 30 Q CB 0.787 29.586 28.738 0.102 0.000 1.171 30 Q HN 0.128 nan 8.270 nan 0.000 0.381 31 V N 5.502 125.618 119.914 0.336 0.000 2.604 31 V HA 0.427 4.547 4.120 -0.000 0.000 0.305 31 V C -0.308 175.948 176.094 0.270 0.000 1.043 31 V CA -0.816 61.654 62.300 0.284 0.000 0.888 31 V CB 1.861 33.824 31.823 0.234 0.000 0.995 31 V HN 0.876 nan 8.190 nan 0.000 0.429 32 M N 4.993 124.694 119.600 0.169 0.000 2.129 32 M HA 0.493 4.972 4.480 -0.000 0.000 0.348 32 M C -1.256 175.066 176.300 0.037 0.000 1.116 32 M CA -0.464 54.840 55.300 0.006 0.000 1.022 32 M CB 0.875 33.366 32.600 -0.182 0.000 1.599 32 M HN 0.556 nan 8.290 nan 0.000 0.449 33 L N 6.017 127.190 121.223 -0.084 0.000 2.257 33 L HA 0.500 4.839 4.340 -0.000 0.000 0.290 33 L C -1.648 175.112 176.870 -0.183 0.000 1.044 33 L CA -0.256 54.564 54.840 -0.035 0.000 0.810 33 L CB 0.546 42.595 42.059 -0.017 0.000 1.193 33 L HN 0.680 nan 8.230 nan 0.000 0.425 34 F N 3.919 123.846 119.950 -0.039 0.000 2.507 34 F HA 0.544 5.071 4.527 -0.000 0.000 0.327 34 F C 0.680 176.456 175.800 -0.041 0.000 1.068 34 F CA -0.558 57.413 58.000 -0.048 0.000 0.965 34 F CB 1.387 40.348 39.000 -0.065 0.000 1.192 34 F HN 0.459 nan 8.300 nan 0.000 0.476 35 R N 0.093 120.689 120.500 0.160 0.000 2.523 35 R HA 0.395 4.735 4.340 -0.000 0.000 0.216 35 R C -0.161 176.192 176.300 0.087 0.000 1.279 35 R CA -0.437 55.710 56.100 0.078 0.000 1.015 35 R CB 0.816 31.140 30.300 0.040 0.000 1.756 35 R HN 0.596 nan 8.270 nan 0.000 0.528 36 S N 1.716 117.415 115.700 -0.002 0.000 2.481 36 S HA 0.235 4.705 4.470 -0.000 0.000 0.276 36 S C -1.896 172.702 174.600 -0.004 0.000 1.247 36 S CA -1.353 56.842 58.200 -0.008 0.000 1.053 36 S CB 0.425 63.614 63.200 -0.019 0.000 0.925 36 S HN 0.372 nan 8.310 nan 0.000 0.491 37 P HA 0.116 nan 4.420 nan 0.000 0.271 37 P C -0.768 176.544 177.300 0.020 0.000 1.216 37 P CA -0.379 62.723 63.100 0.003 0.000 0.776 37 P CB 0.433 32.135 31.700 0.003 0.000 0.881 38 Q N 1.671 121.483 119.800 0.021 0.000 2.311 38 Q HA 0.139 4.479 4.340 -0.000 0.000 0.272 38 Q C 0.257 176.327 176.000 0.115 0.000 1.012 38 Q CA 0.559 56.401 55.803 0.065 0.000 0.891 38 Q CB 0.498 29.242 28.738 0.011 0.000 1.201 38 Q HN 0.538 nan 8.270 nan 0.000 0.391 39 E N 1.464 121.781 120.200 0.196 0.000 2.380 39 E HA 0.288 4.638 4.350 -0.000 0.000 0.281 39 E C -1.568 175.031 176.600 -0.002 0.000 0.999 39 E CA -0.945 55.525 56.400 0.117 0.000 0.800 39 E CB 0.745 30.465 29.700 0.034 0.000 1.228 39 E HN 0.308 nan 8.360 nan 0.000 0.436 40 L N 3.311 124.401 121.223 -0.221 0.000 2.361 40 L HA 0.234 4.573 4.340 -0.000 0.000 0.278 40 L C -0.307 176.375 176.870 -0.314 0.000 1.113 40 L CA 0.175 54.634 54.840 -0.634 0.000 0.849 40 L CB 0.354 42.089 42.059 -0.540 0.000 1.155 40 L HN 0.843 nan 8.230 nan 0.000 0.452 41 L N 3.676 124.718 121.223 -0.302 0.000 2.262 41 L HA 0.248 4.588 4.340 -0.000 0.000 0.197 41 L C 0.388 177.194 176.870 -0.106 0.000 1.073 41 L CA 0.229 54.982 54.840 -0.144 0.000 0.800 41 L CB 0.103 42.100 42.059 -0.102 0.000 0.987 41 L HN 0.607 nan 8.230 nan 0.000 0.470 42 c N -1.802 116.726 118.600 -0.120 0.000 3.316 42 c HA 0.700 5.270 4.570 -0.000 0.000 0.360 42 c C 0.365 174.460 174.090 0.008 0.000 1.560 42 c CA -0.911 55.394 56.329 -0.040 0.000 1.229 42 c CB 1.017 43.499 42.510 -0.047 0.000 1.823 42 c HN 0.424 nan 8.230 nan 0.000 0.440 43 G N -0.332 108.521 108.800 0.089 0.000 2.521 43 G HA2 0.889 4.848 3.960 -0.000 0.000 0.323 43 G HA3 0.889 4.848 3.960 -0.000 0.000 0.323 43 G C -0.936 174.055 174.900 0.152 0.000 1.211 43 G CA 0.277 45.483 45.100 0.176 0.000 0.979 43 G HN 1.608 nan 8.290 nan 0.000 0.490 44 A N -0.834 122.107 122.820 0.201 0.000 2.566 44 A HA 0.811 5.131 4.320 -0.000 0.000 0.290 44 A C -0.392 177.337 177.584 0.243 0.000 1.071 44 A CA 0.113 52.267 52.037 0.194 0.000 0.658 44 A CB 0.963 20.063 19.000 0.166 0.000 1.285 44 A HN 2.022 nan 8.150 nan 0.000 0.427 45 S N -0.519 115.325 115.700 0.240 0.000 2.568 45 S HA 0.768 5.238 4.470 -0.000 0.000 0.293 45 S C -1.133 173.619 174.600 0.254 0.000 1.089 45 S CA -0.625 57.740 58.200 0.274 0.000 0.945 45 S CB 1.536 64.874 63.200 0.230 0.000 1.077 45 S HN 1.603 nan 8.310 nan 0.000 0.485 46 L N 2.502 123.897 121.223 0.287 0.000 2.257 46 L HA 0.554 4.894 4.340 -0.000 0.000 0.290 46 L C 0.410 177.392 176.870 0.187 0.000 1.044 46 L CA -0.488 54.506 54.840 0.256 0.000 0.810 46 L CB 0.738 42.968 42.059 0.284 0.000 1.193 46 L HN 0.866 nan 8.230 nan 0.000 0.425 47 I N 0.978 121.658 120.570 0.184 0.000 4.082 47 I HA 0.419 4.589 4.170 -0.000 0.000 0.337 47 I C 0.292 176.490 176.117 0.134 0.000 1.352 47 I CA 0.195 61.566 61.300 0.118 0.000 1.097 47 I CB 0.032 38.104 38.000 0.120 0.000 1.048 47 I HN 0.582 nan 8.210 nan 0.000 0.393 48 S N 0.557 116.389 115.700 0.219 0.000 2.694 48 S HA 0.166 4.636 4.470 -0.000 0.000 0.273 48 S C -0.265 174.570 174.600 0.393 0.000 1.180 48 S CA 0.005 58.375 58.200 0.283 0.000 0.864 48 S CB 0.841 64.236 63.200 0.325 0.000 1.198 48 S HN 0.294 nan 8.310 nan 0.000 0.499 49 D N -0.117 120.532 120.400 0.414 0.000 2.340 49 D HA 0.075 4.715 4.640 -0.000 0.000 0.220 49 D C 1.113 177.489 176.300 0.128 0.000 1.039 49 D CA 0.193 54.360 54.000 0.278 0.000 0.866 49 D CB -0.217 40.540 40.800 -0.072 0.000 0.913 49 D HN 0.725 nan 8.370 nan 0.000 0.523 50 R N -2.015 118.572 120.500 0.145 0.000 2.582 50 R HA 0.230 4.570 4.340 -0.000 0.000 0.285 50 R C -0.480 175.723 176.300 -0.161 0.000 0.940 50 R CA -0.582 55.494 56.100 -0.040 0.000 1.072 50 R CB -0.173 30.049 30.300 -0.131 0.000 1.527 50 R HN -0.063 nan 8.270 nan 0.000 0.538 51 W N 1.324 122.693 121.300 0.115 0.000 2.606 51 W HA 0.623 5.282 4.660 -0.000 0.000 0.332 51 W C -0.625 175.971 176.519 0.129 0.000 1.052 51 W CA -0.720 56.694 57.345 0.115 0.000 1.223 51 W CB 2.067 31.584 29.460 0.095 0.000 1.383 51 W HN -0.308 nan 8.180 nan 0.000 0.524 52 V N 4.395 124.528 119.914 0.365 0.000 2.656 52 V HA 0.443 4.563 4.120 -0.000 0.000 0.307 52 V C -0.912 175.360 176.094 0.297 0.000 1.051 52 V CA -1.073 61.396 62.300 0.282 0.000 0.893 52 V CB 1.685 33.633 31.823 0.208 0.000 0.999 52 V HN 0.355 nan 8.190 nan 0.000 0.426 53 L N 4.010 125.387 121.223 0.256 0.000 2.331 53 L HA 0.918 5.258 4.340 -0.000 0.000 0.275 53 L C -0.012 176.981 176.870 0.205 0.000 1.022 53 L CA 0.891 55.877 54.840 0.244 0.000 0.812 53 L CB 1.969 44.162 42.059 0.224 0.000 1.257 53 L HN 0.875 nan 8.230 nan 0.000 0.435 54 T N 2.297 116.962 114.554 0.184 0.000 2.648 54 T HA 0.785 5.135 4.350 -0.000 0.000 0.304 54 T C -1.525 173.227 174.700 0.086 0.000 1.312 54 T CA -0.017 62.159 62.100 0.127 0.000 1.023 54 T CB 0.929 69.850 68.868 0.088 0.000 1.612 54 T HN 0.896 nan 8.240 nan 0.000 0.487 55 A N 0.540 123.364 122.820 0.007 0.000 2.310 55 A HA 0.756 5.076 4.320 -0.000 0.000 0.299 55 A C 1.445 178.916 177.584 -0.187 0.000 1.147 55 A CA 0.278 52.283 52.037 -0.054 0.000 0.818 55 A CB 0.432 19.385 19.000 -0.079 0.000 1.096 55 A HN 1.213 nan 8.150 nan 0.000 0.495 56 A N 1.278 123.954 122.820 -0.240 0.000 1.902 56 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 56 A C 1.782 179.070 177.584 -0.492 0.000 1.181 56 A CA 1.752 53.499 52.037 -0.483 0.000 0.623 56 A CB -1.041 17.362 19.000 -0.994 0.000 0.818 56 A HN 1.106 nan 8.150 nan 0.000 0.443 57 H N -1.556 117.332 119.070 -0.303 0.000 2.560 57 H HA -0.053 4.503 4.556 -0.000 0.000 0.283 57 H C 1.637 176.958 175.328 -0.012 0.000 1.028 57 H CA 1.264 57.297 56.048 -0.025 0.000 1.221 57 H CB -0.900 28.953 29.762 0.151 0.000 1.363 57 H HN 0.409 nan 8.280 nan 0.000 0.594 58 c N 1.008 119.306 118.600 -0.503 0.000 2.481 58 c HA 0.243 4.813 4.570 -0.000 0.000 0.275 58 c C 1.450 175.456 174.090 -0.139 0.000 1.419 58 c CA -0.100 56.044 56.329 -0.308 0.000 1.773 58 c CB -0.770 41.573 42.510 -0.278 0.000 1.862 58 c HN 0.368 nan 8.230 nan 0.000 0.530 59 L N -1.588 119.560 121.223 -0.125 0.000 2.235 59 L HA 0.520 4.860 4.340 -0.000 0.000 0.260 59 L C 0.152 176.988 176.870 -0.057 0.000 1.025 59 L CA -0.205 54.589 54.840 -0.076 0.000 0.836 59 L CB 1.127 43.144 42.059 -0.070 0.000 1.395 59 L HN -0.188 nan 8.230 nan 0.000 0.443 60 T N -1.671 112.856 114.554 -0.045 0.000 2.905 60 T HA 0.211 4.561 4.350 -0.000 0.000 0.283 60 T C 0.562 175.227 174.700 -0.058 0.000 1.031 60 T CA -0.356 61.709 62.100 -0.058 0.000 1.002 60 T CB 1.484 70.317 68.868 -0.059 0.000 1.200 60 T HN 0.631 nan 8.240 nan 0.000 0.560 61 E N 1.159 121.312 120.200 -0.079 0.000 2.113 61 E HA -0.230 4.119 4.350 -0.000 0.000 0.210 61 E C 1.650 178.218 176.600 -0.053 0.000 1.040 61 E CA 2.344 58.699 56.400 -0.075 0.000 0.847 61 E CB -0.370 29.272 29.700 -0.096 0.000 0.755 61 E HN 0.568 nan 8.360 nan 0.000 0.459 62 N N 0.422 119.092 118.700 -0.049 0.000 2.453 62 N HA -0.082 4.657 4.740 -0.000 0.000 0.183 62 N C 0.534 176.026 175.510 -0.031 0.000 1.041 62 N CA 1.166 54.192 53.050 -0.039 0.000 0.900 62 N CB 0.146 38.611 38.487 -0.037 0.000 0.961 62 N HN 0.191 nan 8.380 nan 0.000 0.443 63 D N -0.179 120.204 120.400 -0.028 0.000 2.350 63 D HA 0.100 4.740 4.640 -0.000 0.000 0.213 63 D C 0.405 176.701 176.300 -0.006 0.000 1.031 63 D CA 0.301 54.290 54.000 -0.019 0.000 0.861 63 D CB 0.679 41.467 40.800 -0.020 0.000 0.926 63 D HN 0.248 nan 8.370 nan 0.000 0.520 64 L N 0.356 121.574 121.223 -0.008 0.000 2.335 64 L HA 0.647 4.987 4.340 -0.000 0.000 0.268 64 L C -0.271 176.610 176.870 0.018 0.000 1.016 64 L CA -0.945 53.903 54.840 0.012 0.000 0.805 64 L CB 2.157 44.220 42.059 0.006 0.000 1.311 64 L HN -0.152 nan 8.230 nan 0.000 0.456 65 L N 0.720 121.974 121.223 0.052 0.000 2.731 65 L HA 0.639 4.978 4.340 -0.000 0.000 0.256 65 L C -1.861 175.078 176.870 0.115 0.000 0.947 65 L CA -0.742 54.127 54.840 0.048 0.000 0.914 65 L CB 2.135 44.199 42.059 0.007 0.000 1.470 65 L HN 0.431 nan 8.230 nan 0.000 0.421 66 V N 0.754 120.722 119.914 0.091 0.000 2.823 66 V HA 0.729 4.849 4.120 -0.000 0.000 0.312 66 V C -0.885 175.274 176.094 0.109 0.000 1.072 66 V CA -0.715 61.670 62.300 0.142 0.000 0.937 66 V CB 2.051 33.946 31.823 0.119 0.000 1.013 66 V HN 0.919 nan 8.190 nan 0.000 0.430 67 R N 3.212 123.805 120.500 0.156 0.000 2.480 67 R HA 0.764 5.104 4.340 -0.000 0.000 0.306 67 R C -1.204 175.173 176.300 0.128 0.000 0.958 67 R CA -0.566 55.592 56.100 0.097 0.000 0.861 67 R CB 2.122 32.458 30.300 0.060 0.000 1.171 67 R HN 0.796 nan 8.270 nan 0.000 0.445 68 I N 0.311 120.958 120.570 0.128 0.000 2.603 68 I HA 0.393 4.563 4.170 -0.000 0.000 0.300 68 I C 1.021 177.238 176.117 0.167 0.000 1.017 68 I CA -0.656 60.743 61.300 0.166 0.000 1.098 68 I CB 2.062 40.167 38.000 0.175 0.000 1.279 68 I HN 0.863 nan 8.210 nan 0.000 0.437 69 G N 3.028 111.945 108.800 0.195 0.000 2.176 69 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.252 69 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.252 69 G C 0.036 175.026 174.900 0.150 0.000 1.024 69 G CA -0.145 45.065 45.100 0.183 0.000 0.755 69 G HN 0.614 nan 8.290 nan 0.000 0.507 70 K N -1.410 119.117 120.400 0.211 0.000 2.087 70 K HA 0.563 4.883 4.320 -0.000 0.000 0.255 70 K C 0.781 177.636 176.600 0.425 0.000 0.988 70 K CA -0.494 55.924 56.287 0.218 0.000 0.915 70 K CB 1.255 33.807 32.500 0.088 0.000 1.043 70 K HN 0.320 nan 8.250 nan 0.000 0.457 71 H N -0.311 118.902 119.070 0.239 0.000 2.179 71 H HA 0.138 4.694 4.556 -0.000 0.000 0.246 71 H C 0.199 175.761 175.328 0.391 0.000 0.904 71 H CA 0.367 56.571 56.048 0.260 0.000 1.113 71 H CB 0.317 30.112 29.762 0.055 0.000 1.396 71 H HN 0.459 nan 8.280 nan 0.000 0.484 72 S N 0.385 116.183 115.700 0.162 0.000 2.576 72 S HA 0.112 4.582 4.470 -0.000 0.000 0.276 72 S C 1.396 176.047 174.600 0.084 0.000 1.339 72 S CA -0.322 57.931 58.200 0.089 0.000 1.039 72 S CB 0.846 64.088 63.200 0.069 0.000 0.902 72 S HN 0.541 nan 8.310 nan 0.000 0.516 73 R N 1.202 121.734 120.500 0.055 0.000 2.119 73 R HA -0.025 4.315 4.340 -0.000 0.000 0.222 73 R C 1.653 177.893 176.300 -0.101 0.000 1.088 73 R CA 1.865 57.864 56.100 -0.167 0.000 0.984 73 R CB -0.329 29.966 30.300 -0.008 0.000 0.884 73 R HN 0.868 nan 8.270 nan 0.000 0.447 74 T N -3.641 110.903 114.554 -0.016 0.000 3.019 74 T HA 0.103 4.453 4.350 -0.000 0.000 0.247 74 T C 0.814 175.528 174.700 0.023 0.000 0.992 74 T CA -0.364 61.738 62.100 0.003 0.000 1.036 74 T CB -0.152 68.724 68.868 0.013 0.000 1.063 74 T HN -0.055 nan 8.240 nan 0.000 0.476 75 R N 1.342 121.863 120.500 0.036 0.000 2.484 75 R HA 0.260 4.600 4.340 -0.000 0.000 0.293 75 R C 0.004 176.363 176.300 0.100 0.000 1.023 75 R CA -0.589 55.545 56.100 0.057 0.000 1.037 75 R CB -1.544 28.780 30.300 0.040 0.000 0.951 75 R HN 0.486 nan 8.270 nan 0.000 0.418 76 Y N 3.621 123.898 120.300 -0.039 0.000 2.262 76 Y HA 0.394 4.944 4.550 -0.000 0.000 0.402 76 Y C 0.565 176.443 175.900 -0.036 0.000 1.320 76 Y CA -0.589 57.482 58.100 -0.049 0.000 1.895 76 Y CB 0.528 38.956 38.460 -0.053 0.000 1.662 76 Y HN 0.754 nan 8.280 nan 0.000 0.671 77 R N 0.672 120.707 120.500 -0.775 0.000 2.579 77 R HA 0.179 4.519 4.340 -0.000 0.000 0.260 77 R C -0.710 175.434 176.300 -0.259 0.000 1.103 77 R CA -0.125 55.597 56.100 -0.629 0.000 0.942 77 R CB 0.913 30.918 30.300 -0.491 0.000 1.251 77 R HN 0.886 nan 8.270 nan 0.000 0.450 78 N N 1.055 119.672 118.700 -0.139 0.000 2.778 78 N HA -0.245 4.494 4.740 -0.000 0.000 0.249 78 N C 0.283 175.798 175.510 0.008 0.000 1.069 78 N CA 1.396 54.425 53.050 -0.035 0.000 0.831 78 N CB -0.648 37.823 38.487 -0.026 0.000 1.142 78 N HN 0.534 nan 8.380 nan 0.000 0.573 79 I N -0.594 119.956 120.570 -0.034 0.000 4.033 79 I HA 0.024 4.193 4.170 -0.000 0.000 0.296 79 I C 0.854 176.993 176.117 0.036 0.000 1.210 79 I CA -0.047 61.243 61.300 -0.016 0.000 1.341 79 I CB 0.281 38.129 38.000 -0.252 0.000 1.369 79 I HN 0.181 nan 8.210 nan 0.000 0.453 80 E N 2.388 122.602 120.200 0.023 0.000 2.283 80 E HA 0.496 4.846 4.350 -0.000 0.000 0.267 80 E C -0.933 175.732 176.600 0.109 0.000 1.045 80 E CA -0.660 55.790 56.400 0.082 0.000 0.884 80 E CB 1.540 31.297 29.700 0.095 0.000 1.106 80 E HN -0.131 nan 8.360 nan 0.000 0.408 81 K N 1.921 122.385 120.400 0.107 0.000 2.443 81 K HA 0.453 4.773 4.320 -0.000 0.000 0.252 81 K C -1.002 175.636 176.600 0.063 0.000 0.933 81 K CA -0.400 55.940 56.287 0.089 0.000 0.792 81 K CB 1.840 34.395 32.500 0.092 0.000 1.185 81 K HN 0.530 nan 8.250 nan 0.000 0.425 82 I N 1.177 121.765 120.570 0.029 0.000 2.499 82 I HA 0.400 4.570 4.170 -0.000 0.000 0.296 82 I C -0.225 175.892 176.117 0.000 0.000 0.992 82 I CA -0.381 60.913 61.300 -0.009 0.000 1.297 82 I CB 1.816 39.776 38.000 -0.068 0.000 1.410 82 I HN 0.502 nan 8.210 nan 0.000 0.507 83 S N 6.434 122.135 115.700 0.001 0.000 2.536 83 S HA 0.578 5.048 4.470 -0.000 0.000 0.271 83 S C -0.623 173.971 174.600 -0.010 0.000 1.134 83 S CA -0.851 57.348 58.200 -0.001 0.000 0.897 83 S CB 1.328 64.537 63.200 0.015 0.000 1.094 83 S HN 0.386 nan 8.310 nan 0.000 0.473 84 M N 2.991 122.577 119.600 -0.024 0.000 2.363 84 M HA 0.554 5.034 4.480 -0.000 0.000 0.280 84 M C -0.619 175.660 176.300 -0.036 0.000 1.182 84 M CA -0.535 54.747 55.300 -0.030 0.000 0.974 84 M CB 0.311 32.889 32.600 -0.038 0.000 1.452 84 M HN 0.604 nan 8.290 nan 0.000 0.507 85 L N 0.351 121.548 121.223 -0.043 0.000 2.341 85 L HA 0.348 4.688 4.340 -0.000 0.000 0.278 85 L C 1.239 178.058 176.870 -0.084 0.000 1.005 85 L CA -0.304 54.498 54.840 -0.064 0.000 0.818 85 L CB 1.801 43.828 42.059 -0.052 0.000 1.259 85 L HN 0.775 nan 8.230 nan 0.000 0.418 86 E N 2.005 122.139 120.200 -0.110 0.000 2.112 86 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 86 E C 0.051 176.572 176.600 -0.132 0.000 0.979 86 E CA 0.916 57.252 56.400 -0.108 0.000 0.814 86 E CB 0.624 30.256 29.700 -0.113 0.000 0.762 86 E HN 0.475 nan 8.360 nan 0.000 0.460 87 K N -0.109 120.184 120.400 -0.179 0.000 2.587 87 K HA 0.310 4.630 4.320 -0.000 0.000 0.276 87 K C -1.793 174.605 176.600 -0.337 0.000 0.956 87 K CA -0.636 55.475 56.287 -0.293 0.000 0.857 87 K CB 1.315 33.594 32.500 -0.369 0.000 1.431 87 K HN 0.123 nan 8.250 nan 0.000 0.420 88 I N -0.945 119.367 120.570 -0.430 0.000 2.689 88 I HA 0.627 4.797 4.170 -0.000 0.000 0.299 88 I C -1.548 174.307 176.117 -0.437 0.000 1.059 88 I CA -0.435 60.711 61.300 -0.257 0.000 1.055 88 I CB 1.770 39.714 38.000 -0.092 0.000 1.243 88 I HN 0.467 nan 8.210 nan 0.000 0.425 89 Y N 5.494 125.877 120.300 0.138 0.000 2.326 89 Y HA 0.690 5.239 4.550 -0.000 0.000 0.329 89 Y C -0.428 175.672 175.900 0.333 0.000 0.973 89 Y CA -0.675 57.539 58.100 0.189 0.000 1.162 89 Y CB 1.669 40.231 38.460 0.170 0.000 1.147 89 Y HN 0.466 nan 8.280 nan 0.000 0.456 90 I N 3.438 124.227 120.570 0.365 0.000 2.392 90 I HA 0.157 4.327 4.170 -0.000 0.000 0.295 90 I C 0.262 176.522 176.117 0.237 0.000 0.985 90 I CA -0.877 60.568 61.300 0.241 0.000 1.221 90 I CB 0.778 38.848 38.000 0.117 0.000 1.366 90 I HN 0.608 nan 8.210 nan 0.000 0.467 91 H N 9.066 127.991 119.070 -0.241 0.000 3.107 91 H HA 0.031 4.586 4.556 -0.000 0.000 0.301 91 H C -1.594 173.657 175.328 -0.128 0.000 0.981 91 H CA -1.397 54.251 56.048 -0.667 0.000 1.443 91 H CB 1.117 30.276 29.762 -1.006 0.000 1.479 91 H HN 0.397 nan 8.280 nan 0.000 0.564 92 P HA -0.173 nan 4.420 nan 0.000 0.218 92 P C 0.478 177.920 177.300 0.236 0.000 1.146 92 P CA 1.361 64.561 63.100 0.167 0.000 0.813 92 P CB 0.267 32.033 31.700 0.110 0.000 0.778 93 R N -1.435 119.295 120.500 0.384 0.000 2.609 93 R HA 0.146 4.486 4.340 -0.000 0.000 0.326 93 R C 0.183 176.511 176.300 0.047 0.000 1.090 93 R CA -0.702 55.502 56.100 0.174 0.000 1.072 93 R CB -0.509 29.872 30.300 0.135 0.000 1.330 93 R HN 0.181 nan 8.270 nan 0.000 0.572 94 Y N 1.174 121.483 120.300 0.015 0.000 2.544 94 Y HA 0.008 4.558 4.550 -0.000 0.000 0.330 94 Y C -0.145 175.744 175.900 -0.019 0.000 1.136 94 Y CA -0.614 57.460 58.100 -0.045 0.000 1.417 94 Y CB 0.192 38.683 38.460 0.052 0.000 1.229 94 Y HN 0.003 nan 8.280 nan 0.000 0.532 95 N N 8.302 126.728 118.700 -0.456 0.000 2.918 95 N HA 0.061 4.801 4.740 -0.000 0.000 0.247 95 N C -0.295 174.762 175.510 -0.754 0.000 1.117 95 N CA -0.669 52.013 53.050 -0.612 0.000 1.005 95 N CB 0.125 38.379 38.487 -0.389 0.000 1.297 95 N HN 0.838 nan 8.380 nan 0.000 0.513 96 W N 4.418 125.136 121.300 -0.969 0.000 1.670 96 W HA 0.106 4.766 4.660 -0.000 0.000 0.472 96 W C 0.829 177.147 176.519 -0.335 0.000 0.610 96 W CA -0.537 56.408 57.345 -0.666 0.000 2.501 96 W CB -0.895 28.270 29.460 -0.493 0.000 0.976 96 W HN 0.609 nan 8.180 nan 0.000 0.424 97 E N 3.204 123.202 120.200 -0.337 0.000 2.110 97 E HA -0.369 3.981 4.350 -0.000 0.000 0.225 97 E C 1.379 177.768 176.600 -0.352 0.000 1.063 97 E CA 2.994 59.216 56.400 -0.296 0.000 0.906 97 E CB -0.258 29.273 29.700 -0.282 0.000 0.795 97 E HN 0.412 nan 8.360 nan 0.000 0.479 98 N N -0.291 118.184 118.700 -0.375 0.000 2.171 98 N HA 0.039 4.779 4.740 -0.000 0.000 0.212 98 N C 0.434 175.665 175.510 -0.464 0.000 1.184 98 N CA 0.404 53.157 53.050 -0.497 0.000 0.888 98 N CB 0.128 38.389 38.487 -0.377 0.000 1.038 98 N HN 0.418 nan 8.380 nan 0.000 0.517 99 L N 0.017 121.062 121.223 -0.297 0.000 3.865 99 L HA -0.241 4.099 4.340 -0.000 0.000 0.408 99 L C -0.571 176.327 176.870 0.047 0.000 1.209 99 L CA 0.596 55.400 54.840 -0.061 0.000 0.940 99 L CB -2.157 39.883 42.059 -0.033 0.000 1.971 99 L HN 0.216 nan 8.230 nan 0.000 0.899 100 D N 1.562 121.926 120.400 -0.060 0.000 2.455 100 D HA 0.177 4.817 4.640 -0.000 0.000 0.241 100 D C 0.982 177.272 176.300 -0.017 0.000 1.138 100 D CA 0.426 54.410 54.000 -0.026 0.000 0.877 100 D CB 0.447 41.191 40.800 -0.092 0.000 1.187 100 D HN 0.200 nan 8.370 nan 0.000 0.451 101 R N 1.937 122.415 120.500 -0.037 0.000 3.332 101 R HA -0.205 4.135 4.340 -0.000 0.000 0.263 101 R C -0.825 175.455 176.300 -0.033 0.000 1.053 101 R CA 0.513 56.508 56.100 -0.176 0.000 0.705 101 R CB -1.700 28.265 30.300 -0.558 0.000 1.166 101 R HN 0.524 nan 8.270 nan 0.000 0.427 102 D N 1.459 121.929 120.400 0.117 0.000 2.545 102 D HA 0.302 4.942 4.640 -0.000 0.000 0.227 102 D C -0.092 176.226 176.300 0.031 0.000 1.150 102 D CA 0.211 54.299 54.000 0.147 0.000 1.046 102 D CB 0.063 41.032 40.800 0.282 0.000 1.098 102 D HN 0.397 nan 8.370 nan 0.000 0.502 103 I N 1.004 121.534 120.570 -0.067 0.000 2.827 103 I HA 0.687 4.857 4.170 -0.000 0.000 0.298 103 I C -1.748 174.377 176.117 0.013 0.000 1.235 103 I CA -0.700 60.606 61.300 0.009 0.000 1.021 103 I CB 1.829 39.872 38.000 0.072 0.000 1.259 103 I HN 0.277 nan 8.210 nan 0.000 0.427 104 A N 6.815 129.736 122.820 0.169 0.000 2.572 104 A HA 0.814 5.134 4.320 -0.000 0.000 0.295 104 A C -2.101 175.722 177.584 0.398 0.000 1.072 104 A CA -0.513 51.696 52.037 0.286 0.000 0.691 104 A CB 1.794 20.865 19.000 0.119 0.000 1.291 104 A HN 0.639 nan 8.150 nan 0.000 0.404 105 L N 1.160 122.688 121.223 0.508 0.000 2.333 105 L HA 0.763 5.103 4.340 -0.000 0.000 0.269 105 L C -0.567 176.600 176.870 0.494 0.000 1.010 105 L CA -0.437 54.703 54.840 0.499 0.000 0.818 105 L CB 2.062 44.399 42.059 0.463 0.000 1.306 105 L HN 0.781 nan 8.230 nan 0.000 0.430 106 M N 3.161 123.032 119.600 0.453 0.000 2.271 106 M HA 0.380 4.860 4.480 -0.000 0.000 0.285 106 M C -1.047 175.297 176.300 0.073 0.000 1.059 106 M CA -0.552 54.889 55.300 0.234 0.000 0.940 106 M CB 2.413 35.094 32.600 0.136 0.000 1.636 106 M HN 0.338 nan 8.290 nan 0.000 0.460 107 K N 3.893 124.174 120.400 -0.199 0.000 2.211 107 K HA 0.626 4.946 4.320 -0.000 0.000 0.275 107 K C -1.018 175.400 176.600 -0.303 0.000 1.024 107 K CA -0.479 55.451 56.287 -0.596 0.000 0.887 107 K CB 1.041 33.044 32.500 -0.828 0.000 1.084 107 K HN 0.720 nan 8.250 nan 0.000 0.463 108 L N 4.283 125.350 121.223 -0.259 0.000 2.452 108 L HA 0.101 4.440 4.340 -0.000 0.000 0.267 108 L C 1.730 178.518 176.870 -0.136 0.000 1.188 108 L CA -0.472 54.286 54.840 -0.136 0.000 0.821 108 L CB 0.484 42.495 42.059 -0.080 0.000 1.102 108 L HN 0.694 nan 8.230 nan 0.000 0.470 109 K N 0.828 121.175 120.400 -0.089 0.000 2.009 109 K HA -0.077 4.243 4.320 -0.000 0.000 0.210 109 K C 0.246 176.804 176.600 -0.070 0.000 1.049 109 K CA 1.322 57.564 56.287 -0.075 0.000 0.929 109 K CB 0.043 32.511 32.500 -0.054 0.000 0.714 109 K HN 0.358 nan 8.250 nan 0.000 0.440 110 K N 0.253 120.617 120.400 -0.060 0.000 2.375 110 K HA 0.386 4.706 4.320 -0.000 0.000 0.249 110 K C -2.672 173.895 176.600 -0.055 0.000 0.942 110 K CA -1.802 54.453 56.287 -0.053 0.000 0.806 110 K CB 1.881 34.357 32.500 -0.040 0.000 1.227 110 K HN -0.061 nan 8.250 nan 0.000 0.430 111 P HA 0.112 nan 4.420 nan 0.000 0.269 111 P C -0.550 176.709 177.300 -0.067 0.000 1.209 111 P CA -0.376 62.686 63.100 -0.064 0.000 0.776 111 P CB 0.534 32.188 31.700 -0.077 0.000 0.876 112 V N 2.269 122.152 119.914 -0.052 0.000 2.743 112 V HA 0.646 4.766 4.120 -0.000 0.000 0.301 112 V C -0.271 175.730 176.094 -0.155 0.000 1.057 112 V CA -0.701 61.580 62.300 -0.032 0.000 1.006 112 V CB 1.111 32.977 31.823 0.072 0.000 1.024 112 V HN 0.661 nan 8.190 nan 0.000 0.473 113 A N 5.536 128.299 122.820 -0.094 0.000 2.301 113 A HA 0.704 5.024 4.320 -0.000 0.000 0.298 113 A C -0.482 177.115 177.584 0.022 0.000 1.185 113 A CA -0.432 51.512 52.037 -0.155 0.000 0.830 113 A CB 0.046 19.013 19.000 -0.056 0.000 1.112 113 A HN 0.669 nan 8.150 nan 0.000 0.508 114 F N 1.595 121.601 119.950 0.094 0.000 2.435 114 F HA 0.524 5.051 4.527 -0.000 0.000 0.316 114 F C 1.371 177.232 175.800 0.101 0.000 1.220 114 F CA 0.233 58.311 58.000 0.130 0.000 1.241 114 F CB 0.577 39.685 39.000 0.180 0.000 1.234 114 F HN 0.805 nan 8.300 nan 0.000 0.569 115 S N -1.337 114.549 115.700 0.311 0.000 2.694 115 S HA 0.257 4.727 4.470 -0.000 0.000 0.273 115 S C -0.254 174.323 174.600 -0.038 0.000 1.180 115 S CA -0.781 57.481 58.200 0.105 0.000 0.864 115 S CB 0.968 64.228 63.200 0.100 0.000 1.198 115 S HN 0.393 nan 8.310 nan 0.000 0.499 116 D N -0.042 120.180 120.400 -0.297 0.000 2.348 116 D HA 0.073 4.712 4.640 -0.000 0.000 0.216 116 D C 0.589 176.627 176.300 -0.437 0.000 0.970 116 D CA 1.238 54.957 54.000 -0.469 0.000 0.889 116 D CB -0.222 40.144 40.800 -0.724 0.000 0.912 116 D HN 0.534 nan 8.370 nan 0.000 0.524 117 Y N -0.195 120.111 120.300 0.010 0.000 2.498 117 Y HA 0.339 4.889 4.550 -0.000 0.000 0.259 117 Y C 1.020 176.946 175.900 0.044 0.000 1.086 117 Y CA -0.359 57.742 58.100 0.002 0.000 1.287 117 Y CB 0.801 39.271 38.460 0.017 0.000 1.146 117 Y HN -0.189 nan 8.280 nan 0.000 0.523 118 I N 0.627 121.341 120.570 0.240 0.000 2.382 118 I HA 0.358 4.528 4.170 -0.000 0.000 0.286 118 I C -1.177 175.113 176.117 0.288 0.000 1.002 118 I CA -0.479 60.980 61.300 0.265 0.000 1.135 118 I CB 1.343 39.534 38.000 0.318 0.000 1.288 118 I HN 0.017 nan 8.210 nan 0.000 0.448 119 H N 7.189 126.300 119.070 0.068 0.000 3.087 119 H HA 0.371 4.926 4.556 -0.000 0.000 0.348 119 H C -2.852 172.536 175.328 0.101 0.000 1.092 119 H CA -1.122 54.879 56.048 -0.078 0.000 1.285 119 H CB 2.867 32.603 29.762 -0.042 0.000 1.875 119 H HN 0.224 nan 8.280 nan 0.000 0.512 120 P HA 0.072 nan 4.420 nan 0.000 0.271 120 P C -0.545 176.722 177.300 -0.055 0.000 1.218 120 P CA -0.143 62.865 63.100 -0.153 0.000 0.780 120 P CB 1.673 33.193 31.700 -0.300 0.000 0.901 121 V N 3.049 122.869 119.914 -0.157 0.000 2.834 121 V HA 0.320 4.440 4.120 -0.000 0.000 0.313 121 V C -0.220 175.674 176.094 -0.334 0.000 1.060 121 V CA -0.557 61.391 62.300 -0.587 0.000 0.989 121 V CB 1.604 32.661 31.823 -1.277 0.000 1.041 121 V HN 0.697 nan 8.190 nan 0.000 0.459 122 C N 5.205 124.282 119.300 -0.371 0.000 2.405 122 C HA 0.539 4.999 4.460 -0.000 0.000 0.365 122 C C 0.119 175.128 174.990 0.032 0.000 1.233 122 C CA -0.882 58.006 59.018 -0.217 0.000 2.230 122 C CB 0.086 27.509 27.740 -0.528 0.000 2.443 122 C HN 0.716 nan 8.230 nan 0.000 0.556 123 L N 4.845 126.167 121.223 0.165 0.000 2.307 123 L HA 0.422 4.762 4.340 -0.000 0.000 0.282 123 L C -1.770 175.306 176.870 0.343 0.000 1.051 123 L CA -1.353 53.630 54.840 0.238 0.000 0.804 123 L CB 1.253 43.410 42.059 0.164 0.000 1.197 123 L HN 0.474 nan 8.230 nan 0.000 0.431 124 P HA 0.092 nan 4.420 nan 0.000 0.272 124 P C -1.542 175.753 177.300 -0.009 0.000 1.230 124 P CA -0.377 62.689 63.100 -0.058 0.000 0.788 124 P CB 0.878 32.483 31.700 -0.158 0.000 0.949 125 D N -0.613 119.642 120.400 -0.242 0.000 2.384 125 D HA 0.287 4.927 4.640 -0.000 0.000 0.250 125 D C 1.412 177.346 176.300 -0.610 0.000 1.029 125 D CA -0.978 52.917 54.000 -0.176 0.000 0.990 125 D CB 1.075 41.810 40.800 -0.109 0.000 1.175 125 D HN 0.190 nan 8.370 nan 0.000 0.532 126 R N -0.204 119.989 120.500 -0.512 0.000 2.113 126 R HA -0.271 4.069 4.340 -0.000 0.000 0.244 126 R C 2.304 178.310 176.300 -0.491 0.000 1.142 126 R CA 2.644 58.342 56.100 -0.670 0.000 0.953 126 R CB -0.627 29.618 30.300 -0.091 0.000 0.860 126 R HN 0.711 nan 8.270 nan 0.000 0.438 127 E N 0.033 120.048 120.200 -0.309 0.000 2.031 127 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 127 E C 0.936 177.360 176.600 -0.294 0.000 0.994 127 E CA 1.502 57.758 56.400 -0.240 0.000 0.800 127 E CB -1.087 28.516 29.700 -0.162 0.000 0.752 127 E HN 0.428 nan 8.360 nan 0.000 0.447 128 T N 0.984 115.320 114.554 -0.363 0.000 2.792 128 T HA 0.347 4.697 4.350 -0.000 0.000 0.286 128 T C 0.967 175.414 174.700 -0.421 0.000 0.970 128 T CA 0.923 62.768 62.100 -0.426 0.000 1.187 128 T CB -0.062 68.389 68.868 -0.695 0.000 0.915 128 T HN 0.530 nan 8.240 nan 0.000 0.529 129 L N 1.394 122.487 121.223 -0.217 0.000 2.208 129 L HA -0.129 4.211 4.340 -0.000 0.000 0.478 129 L C 0.624 177.315 176.870 -0.299 0.000 0.724 129 L CA 0.157 54.905 54.840 -0.154 0.000 2.975 129 L CB -0.965 41.047 42.059 -0.079 0.000 0.837 129 L HN 0.426 nan 8.230 nan 0.000 0.703 130 L N 2.805 123.816 121.223 -0.354 0.000 2.511 130 L HA 0.234 4.573 4.340 -0.000 0.000 0.239 130 L C 0.533 177.138 176.870 -0.441 0.000 1.400 130 L CA 1.392 55.981 54.840 -0.420 0.000 1.226 130 L CB -0.345 41.471 42.059 -0.406 0.000 1.475 130 L HN 0.141 nan 8.230 nan 0.000 0.428 131 Q N 0.730 120.178 119.800 -0.585 0.000 2.365 131 Q HA 0.694 5.034 4.340 -0.000 0.000 0.269 131 Q C -0.037 175.760 176.000 -0.338 0.000 1.061 131 Q CA -0.907 54.549 55.803 -0.578 0.000 0.816 131 Q CB 2.006 30.151 28.738 -0.987 0.000 1.325 131 Q HN 0.473 nan 8.270 nan 0.000 0.446 132 A N 0.799 123.508 122.820 -0.185 0.000 2.531 132 A HA 0.410 4.729 4.320 -0.000 0.000 0.236 132 A C 1.202 178.824 177.584 0.063 0.000 1.062 132 A CA 1.158 53.154 52.037 -0.068 0.000 0.760 132 A CB -0.539 18.424 19.000 -0.060 0.000 0.995 132 A HN 1.046 nan 8.150 nan 0.000 0.501 133 G N 0.205 109.059 108.800 0.091 0.000 2.336 133 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.233 133 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.233 133 G C 0.168 175.188 174.900 0.199 0.000 1.053 133 G CA 0.420 45.607 45.100 0.146 0.000 0.625 133 G HN 0.848 nan 8.290 nan 0.000 0.511 134 Y N 2.370 122.649 120.300 -0.035 0.000 2.511 134 Y HA 0.515 5.065 4.550 -0.000 0.000 0.332 134 Y C 1.245 177.142 175.900 -0.004 0.000 1.177 134 Y CA -0.069 58.015 58.100 -0.027 0.000 1.422 134 Y CB 0.600 39.031 38.460 -0.049 0.000 1.271 134 Y HN 0.177 nan 8.280 nan 0.000 0.550 135 K N 1.710 122.173 120.400 0.104 0.000 2.123 135 K HA 0.702 5.022 4.320 -0.000 0.000 0.259 135 K C 0.207 176.843 176.600 0.060 0.000 0.960 135 K CA -0.680 55.644 56.287 0.061 0.000 0.872 135 K CB 1.625 34.126 32.500 0.002 0.000 1.079 135 K HN 0.845 nan 8.250 nan 0.000 0.440 136 G N 0.827 109.590 108.800 -0.062 0.000 2.816 136 G HA2 0.512 4.472 3.960 -0.000 0.000 0.288 136 G HA3 0.512 4.472 3.960 -0.000 0.000 0.288 136 G C -1.438 173.098 174.900 -0.607 0.000 1.334 136 G CA -0.696 44.169 45.100 -0.392 0.000 0.978 136 G HN 0.501 nan 8.290 nan 0.000 0.493 137 R N -0.085 120.065 120.500 -0.583 0.000 2.437 137 R HA 0.610 4.949 4.340 -0.000 0.000 0.310 137 R C -1.335 174.726 176.300 -0.398 0.000 0.955 137 R CA -0.398 55.485 56.100 -0.361 0.000 0.851 137 R CB 1.802 32.034 30.300 -0.113 0.000 1.161 137 R HN 0.303 nan 8.270 nan 0.000 0.446 138 V N 3.372 123.124 119.914 -0.271 0.000 2.547 138 V HA 0.580 4.700 4.120 -0.000 0.000 0.299 138 V C -0.164 175.902 176.094 -0.048 0.000 1.040 138 V CA -0.486 61.766 62.300 -0.080 0.000 0.913 138 V CB 1.917 33.777 31.823 0.063 0.000 0.992 138 V HN 1.028 nan 8.190 nan 0.000 0.449 139 T N 0.261 114.807 114.554 -0.014 0.000 2.894 139 T HA 0.921 5.271 4.350 -0.000 0.000 0.309 139 T C -0.341 174.290 174.700 -0.115 0.000 1.208 139 T CA -0.172 61.866 62.100 -0.104 0.000 1.016 139 T CB 2.023 70.793 68.868 -0.164 0.000 1.192 139 T HN 1.523 nan 8.240 nan 0.000 0.491 140 G N -0.251 108.389 108.800 -0.267 0.000 2.313 140 G HA2 0.384 4.344 3.960 -0.000 0.000 0.296 140 G HA3 0.384 4.344 3.960 -0.000 0.000 0.296 140 G C -1.467 173.248 174.900 -0.308 0.000 1.356 140 G CA -0.841 44.116 45.100 -0.238 0.000 0.833 140 G HN 0.701 nan 8.290 nan 0.000 0.552 141 W N 1.373 122.667 121.300 -0.011 0.000 2.862 141 W HA 0.417 5.076 4.660 -0.000 0.000 0.426 141 W C 1.049 177.555 176.519 -0.021 0.000 0.950 141 W CA -0.236 57.093 57.345 -0.026 0.000 2.150 141 W CB 0.861 30.299 29.460 -0.038 0.000 1.161 141 W HN 0.825 nan 8.180 nan 0.000 0.696 142 G N 1.477 110.371 108.800 0.157 0.000 2.631 142 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.271 142 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.271 142 G C 0.349 175.298 174.900 0.081 0.000 1.302 142 G CA -0.388 44.776 45.100 0.107 0.000 1.002 142 G HN -0.055 nan 8.290 nan 0.000 0.519 143 N N -0.996 117.741 118.700 0.063 0.000 2.381 143 N HA 0.061 4.801 4.740 -0.000 0.000 0.241 143 N C 1.385 176.919 175.510 0.041 0.000 1.279 143 N CA -0.278 52.802 53.050 0.050 0.000 0.896 143 N CB 1.089 39.602 38.487 0.043 0.000 1.118 143 N HN 0.302 nan 8.380 nan 0.000 0.438 144 L N -0.303 120.941 121.223 0.034 0.000 2.509 144 L HA 0.093 4.433 4.340 -0.000 0.000 0.222 144 L C 0.655 177.541 176.870 0.025 0.000 1.123 144 L CA 0.590 55.446 54.840 0.026 0.000 0.856 144 L CB -0.203 41.869 42.059 0.022 0.000 0.985 144 L HN 0.623 nan 8.230 nan 0.000 0.456 145 K N -1.152 119.264 120.400 0.027 0.000 2.642 145 K HA 0.177 4.497 4.320 -0.000 0.000 0.290 145 K C -1.000 175.616 176.600 0.027 0.000 1.006 145 K CA -0.811 55.491 56.287 0.025 0.000 0.869 145 K CB 1.071 33.584 32.500 0.021 0.000 1.499 145 K HN -0.231 nan 8.250 nan 0.000 0.403 146 E N 2.011 122.227 120.200 0.026 0.000 2.059 146 E HA 0.084 4.433 4.350 -0.000 0.000 0.262 146 E C -0.715 175.900 176.600 0.024 0.000 1.230 146 E CA -0.384 56.032 56.400 0.027 0.000 0.951 146 E CB 0.493 30.209 29.700 0.027 0.000 1.038 146 E HN 0.351 nan 8.360 nan 0.000 0.425 147 V N 4.209 124.131 119.914 0.013 0.000 2.470 147 V HA 0.195 4.315 4.120 -0.000 0.000 0.276 147 V C 1.323 177.425 176.094 0.014 0.000 1.040 147 V CA 0.827 63.135 62.300 0.013 0.000 1.008 147 V CB 0.820 32.649 31.823 0.011 0.000 0.990 147 V HN 0.994 nan 8.190 nan 0.000 0.477 148 G N 3.851 112.660 108.800 0.016 0.000 2.160 148 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.251 148 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.251 148 G C 0.170 175.082 174.900 0.019 0.000 1.008 148 G CA 0.678 45.788 45.100 0.018 0.000 0.724 148 G HN 0.755 nan 8.290 nan 0.000 0.514 149 K N -0.130 120.282 120.400 0.020 0.000 2.164 149 K HA 0.552 4.872 4.320 -0.000 0.000 0.258 149 K C 1.273 177.887 176.600 0.024 0.000 0.951 149 K CA -0.027 56.272 56.287 0.020 0.000 0.844 149 K CB 0.882 33.392 32.500 0.018 0.000 1.099 149 K HN 1.314 nan 8.250 nan 0.000 0.435 150 G N 2.518 111.333 108.800 0.024 0.000 2.198 150 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 150 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 150 G C -0.376 174.545 174.900 0.034 0.000 1.025 150 G CA 0.349 45.465 45.100 0.027 0.000 0.769 150 G HN 0.630 nan 8.290 nan 0.000 0.507 151 Q N 0.378 120.201 119.800 0.038 0.000 2.230 151 Q HA 0.487 4.827 4.340 -0.000 0.000 0.253 151 Q C -2.055 173.978 176.000 0.056 0.000 0.919 151 Q CA -1.693 54.141 55.803 0.052 0.000 0.908 151 Q CB 1.888 30.658 28.738 0.052 0.000 1.245 151 Q HN 0.340 nan 8.270 nan 0.000 0.437 152 P HA 0.022 nan 4.420 nan 0.000 0.282 152 P C 0.061 177.416 177.300 0.091 0.000 1.249 152 P CA -0.229 62.910 63.100 0.064 0.000 0.806 152 P CB 1.423 33.152 31.700 0.048 0.000 0.984 153 S N 1.426 117.158 115.700 0.055 0.000 2.461 153 S HA 0.092 4.562 4.470 -0.000 0.000 0.228 153 S C 0.921 175.555 174.600 0.057 0.000 1.005 153 S CA 0.597 58.829 58.200 0.054 0.000 0.942 153 S CB -0.768 62.449 63.200 0.029 0.000 0.776 153 S HN 0.507 nan 8.310 nan 0.000 0.514 154 V N -2.186 117.736 119.914 0.013 0.000 3.159 154 V HA 0.684 4.804 4.120 -0.000 0.000 0.308 154 V C -0.416 175.550 176.094 -0.213 0.000 1.190 154 V CA -1.642 60.587 62.300 -0.117 0.000 1.037 154 V CB 1.161 32.737 31.823 -0.412 0.000 1.060 154 V HN 0.223 nan 8.190 nan 0.000 0.437 155 L N 2.748 123.693 121.223 -0.464 0.000 2.615 155 L HA 0.209 4.549 4.340 -0.000 0.000 0.284 155 L C 0.280 176.857 176.870 -0.489 0.000 1.237 155 L CA 1.363 55.659 54.840 -0.907 0.000 0.905 155 L CB -0.160 41.402 42.059 -0.828 0.000 1.149 155 L HN 0.852 nan 8.230 nan 0.000 0.499 156 Q N 3.713 123.243 119.800 -0.451 0.000 2.215 156 Q HA 0.689 5.028 4.340 -0.000 0.000 0.256 156 Q C -1.059 174.811 176.000 -0.216 0.000 0.972 156 Q CA -0.537 55.123 55.803 -0.238 0.000 0.889 156 Q CB 2.314 30.960 28.738 -0.152 0.000 1.281 156 Q HN 0.585 nan 8.270 nan 0.000 0.456 157 V N 0.460 120.294 119.914 -0.133 0.000 3.048 157 V HA 0.775 4.895 4.120 -0.000 0.000 0.303 157 V C -1.756 174.301 176.094 -0.061 0.000 1.214 157 V CA -0.610 61.623 62.300 -0.111 0.000 0.984 157 V CB 2.460 34.210 31.823 -0.123 0.000 1.054 157 V HN 0.532 nan 8.190 nan 0.000 0.430 158 V N 5.305 125.188 119.914 -0.052 0.000 3.077 158 V HA 0.668 4.788 4.120 -0.000 0.000 0.299 158 V C -1.597 174.471 176.094 -0.043 0.000 1.276 158 V CA -0.650 61.640 62.300 -0.017 0.000 0.993 158 V CB 2.740 34.572 31.823 0.015 0.000 1.076 158 V HN 1.004 nan 8.190 nan 0.000 0.434 159 N N 5.446 124.138 118.700 -0.013 0.000 2.400 159 N HA 0.726 5.466 4.740 -0.000 0.000 0.288 159 N C -1.170 174.296 175.510 -0.072 0.000 1.024 159 N CA -0.225 52.791 53.050 -0.056 0.000 0.894 159 N CB 1.985 40.471 38.487 -0.002 0.000 1.173 159 N HN 0.608 nan 8.380 nan 0.000 0.487 160 L N 2.150 123.274 121.223 -0.164 0.000 2.354 160 L HA 0.628 4.968 4.340 -0.000 0.000 0.264 160 L C -2.428 174.343 176.870 -0.165 0.000 1.008 160 L CA -1.937 52.756 54.840 -0.245 0.000 0.819 160 L CB 3.070 45.057 42.059 -0.119 0.000 1.339 160 L HN 0.261 nan 8.230 nan 0.000 0.420 161 P HA 0.328 nan 4.420 nan 0.000 0.296 161 P C -0.599 176.696 177.300 -0.010 0.000 1.306 161 P CA -0.433 62.614 63.100 -0.089 0.000 0.818 161 P CB 1.420 33.043 31.700 -0.128 0.000 0.969 162 I N 2.652 123.248 120.570 0.043 0.000 2.710 162 I HA 0.043 4.213 4.170 -0.000 0.000 0.286 162 I C 0.809 176.892 176.117 -0.056 0.000 1.181 162 I CA 0.098 61.383 61.300 -0.025 0.000 1.430 162 I CB 0.438 38.364 38.000 -0.124 0.000 1.367 162 I HN 0.077 nan 8.210 nan 0.000 0.577 163 V N 5.464 125.316 119.914 -0.103 0.000 2.834 163 V HA 0.193 4.313 4.120 -0.000 0.000 0.313 163 V C -0.087 175.913 176.094 -0.156 0.000 1.060 163 V CA -0.864 61.334 62.300 -0.168 0.000 0.989 163 V CB 1.808 33.404 31.823 -0.378 0.000 1.041 163 V HN 0.650 nan 8.190 nan 0.000 0.459 164 E N 1.423 121.539 120.200 -0.141 0.000 2.384 164 E HA 0.152 4.502 4.350 -0.000 0.000 0.266 164 E C 0.974 177.516 176.600 -0.097 0.000 1.012 164 E CA -0.031 56.309 56.400 -0.099 0.000 0.901 164 E CB 0.314 29.971 29.700 -0.072 0.000 0.967 164 E HN 0.488 nan 8.360 nan 0.000 0.435 165 R N 3.585 124.055 120.500 -0.049 0.000 2.159 165 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 165 R C -0.941 175.355 176.300 -0.006 0.000 1.131 165 R CA 1.307 57.401 56.100 -0.009 0.000 0.982 165 R CB -0.647 29.667 30.300 0.022 0.000 0.868 165 R HN 0.449 nan 8.270 nan 0.000 0.453 166 P HA -0.081 nan 4.420 nan 0.000 0.216 166 P C 1.210 178.501 177.300 -0.016 0.000 1.153 166 P CA 0.894 63.989 63.100 -0.007 0.000 0.844 166 P CB 0.123 31.817 31.700 -0.009 0.000 0.787 167 V N -0.627 119.247 119.914 -0.066 0.000 2.358 167 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 167 V C 2.495 178.506 176.094 -0.139 0.000 1.047 167 V CA 1.821 64.056 62.300 -0.108 0.000 1.035 167 V CB -1.456 30.244 31.823 -0.204 0.000 0.658 167 V HN 0.199 nan 8.190 nan 0.000 0.452 168 c N -0.108 118.386 118.600 -0.177 0.000 2.413 168 c HA -0.210 4.359 4.570 -0.000 0.000 0.278 168 c C 2.781 176.970 174.090 0.166 0.000 1.224 168 c CA 1.536 57.818 56.329 -0.079 0.000 1.732 168 c CB -0.974 41.507 42.510 -0.049 0.000 2.050 168 c HN 0.584 nan 8.230 nan 0.000 0.463 169 K N 0.521 121.002 120.400 0.134 0.000 2.113 169 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 169 K C 1.119 177.796 176.600 0.129 0.000 1.047 169 K CA 1.879 58.254 56.287 0.146 0.000 0.928 169 K CB -0.221 32.336 32.500 0.094 0.000 0.716 169 K HN 0.438 nan 8.250 nan 0.000 0.446 170 D N -0.443 120.017 120.400 0.101 0.000 2.349 170 D HA -0.032 4.608 4.640 -0.000 0.000 0.224 170 D C 1.440 177.823 176.300 0.138 0.000 1.029 170 D CA 0.661 54.720 54.000 0.098 0.000 0.879 170 D CB 0.401 41.244 40.800 0.070 0.000 0.906 170 D HN 0.294 nan 8.370 nan 0.000 0.528 171 S N -1.483 114.335 115.700 0.196 0.000 2.528 171 S HA 0.058 4.528 4.470 -0.000 0.000 0.219 171 S C 0.994 175.744 174.600 0.250 0.000 0.985 171 S CA -0.122 58.237 58.200 0.265 0.000 0.914 171 S CB 0.571 64.035 63.200 0.441 0.000 0.776 171 S HN 0.083 nan 8.310 nan 0.000 0.526 172 T N 0.191 114.883 114.554 0.230 0.000 2.868 172 T HA 0.482 4.832 4.350 -0.000 0.000 0.306 172 T C -0.635 174.134 174.700 0.116 0.000 1.224 172 T CA -0.794 61.420 62.100 0.189 0.000 1.012 172 T CB 1.385 70.403 68.868 0.251 0.000 1.221 172 T HN -0.073 nan 8.240 nan 0.000 0.499 173 R N 2.143 122.683 120.500 0.068 0.000 2.427 173 R HA 0.363 4.703 4.340 -0.000 0.000 0.262 173 R C 0.009 176.296 176.300 -0.021 0.000 0.943 173 R CA -0.066 56.049 56.100 0.024 0.000 1.081 173 R CB -0.531 29.776 30.300 0.012 0.000 1.166 173 R HN 0.586 nan 8.270 nan 0.000 0.534 174 I N 1.950 122.499 120.570 -0.035 0.000 2.312 174 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 174 I C 0.948 177.004 176.117 -0.103 0.000 1.031 174 I CA -0.574 60.639 61.300 -0.145 0.000 1.293 174 I CB 0.790 38.593 38.000 -0.328 0.000 1.403 174 I HN -0.211 nan 8.210 nan 0.000 0.484 175 R N 7.272 127.707 120.500 -0.108 0.000 2.638 175 R HA 0.049 4.389 4.340 -0.000 0.000 0.351 175 R C -0.332 175.943 176.300 -0.041 0.000 0.871 175 R CA 0.211 56.272 56.100 -0.065 0.000 1.091 175 R CB -0.084 30.166 30.300 -0.083 0.000 0.900 175 R HN 0.557 nan 8.270 nan 0.000 0.405 176 I N 3.317 123.906 120.570 0.033 0.000 2.764 176 I HA 0.168 4.338 4.170 -0.000 0.000 0.294 176 I C 0.855 177.020 176.117 0.079 0.000 1.045 176 I CA -0.133 61.228 61.300 0.101 0.000 1.340 176 I CB 1.529 39.643 38.000 0.190 0.000 1.436 176 I HN 0.694 nan 8.210 nan 0.000 0.567 177 T N -1.710 112.909 114.554 0.109 0.000 2.865 177 T HA 0.265 4.615 4.350 -0.000 0.000 0.294 177 T C 0.132 174.896 174.700 0.106 0.000 1.119 177 T CA -0.800 61.345 62.100 0.074 0.000 1.007 177 T CB 1.778 70.668 68.868 0.035 0.000 1.225 177 T HN 0.455 nan 8.240 nan 0.000 0.515 178 D N 0.585 121.026 120.400 0.069 0.000 2.350 178 D HA -0.037 4.603 4.640 -0.000 0.000 0.216 178 D C 1.123 177.476 176.300 0.089 0.000 0.968 178 D CA 0.569 54.613 54.000 0.073 0.000 0.894 178 D CB -0.127 40.682 40.800 0.015 0.000 0.909 178 D HN 0.464 nan 8.370 nan 0.000 0.520 179 N N -0.027 118.725 118.700 0.086 0.000 2.461 179 N HA 0.053 4.793 4.740 -0.000 0.000 0.188 179 N C 0.473 176.122 175.510 0.233 0.000 1.134 179 N CA 0.324 53.439 53.050 0.108 0.000 0.878 179 N CB 0.425 38.932 38.487 0.033 0.000 0.972 179 N HN 0.330 nan 8.380 nan 0.000 0.456 180 M N -0.265 119.497 119.600 0.271 0.000 2.755 180 M HA 0.545 5.025 4.480 -0.000 0.000 0.298 180 M C -1.177 175.330 176.300 0.344 0.000 1.251 180 M CA -1.100 54.358 55.300 0.262 0.000 0.817 180 M CB 2.396 35.178 32.600 0.303 0.000 1.760 180 M HN -0.076 nan 8.290 nan 0.000 0.473 181 F N -0.425 119.602 119.950 0.129 0.000 2.703 181 F HA 0.749 5.276 4.527 -0.000 0.000 0.308 181 F C -1.300 174.411 175.800 -0.150 0.000 1.126 181 F CA -1.672 56.311 58.000 -0.029 0.000 0.959 181 F CB 0.545 39.454 39.000 -0.152 0.000 1.297 181 F HN 0.901 nan 8.300 nan 0.000 0.441 182 c N 2.108 120.632 118.600 -0.127 0.000 2.529 182 c HA 1.027 5.597 4.570 -0.000 0.000 0.329 182 c C -0.260 173.751 174.090 -0.131 0.000 1.194 182 c CA 0.120 56.182 56.329 -0.445 0.000 1.779 182 c CB 0.611 42.463 42.510 -1.097 0.000 2.322 182 c HN 1.537 nan 8.230 nan 0.000 0.500 183 A N 1.858 124.662 122.820 -0.027 0.000 2.435 183 A HA 0.760 5.080 4.320 -0.000 0.000 0.304 183 A C -1.360 176.314 177.584 0.150 0.000 1.064 183 A CA -0.498 51.579 52.037 0.067 0.000 0.727 183 A CB 0.637 19.705 19.000 0.114 0.000 1.284 183 A HN 0.888 nan 8.150 nan 0.000 0.415 184 Y N 1.105 121.479 120.300 0.125 0.000 2.411 184 Y HA 0.187 4.737 4.550 -0.000 0.000 0.333 184 Y C 1.474 177.440 175.900 0.110 0.000 1.186 184 Y CA 0.331 58.499 58.100 0.113 0.000 1.381 184 Y CB 0.943 39.433 38.460 0.049 0.000 1.273 184 Y HN 0.758 nan 8.280 nan 0.000 0.546 185 K N 1.527 122.145 120.400 0.363 0.000 2.432 185 K HA -0.063 4.257 4.320 -0.000 0.000 0.196 185 K C 0.518 177.205 176.600 0.144 0.000 1.038 185 K CA 0.168 56.626 56.287 0.284 0.000 0.986 185 K CB 0.038 32.699 32.500 0.267 0.000 0.782 185 K HN 0.573 nan 8.250 nan 0.000 0.485 186 K N 1.258 121.464 120.400 -0.324 0.000 2.315 186 K HA -0.296 4.024 4.320 -0.000 0.000 0.278 186 K C -0.138 176.213 176.600 -0.416 0.000 1.367 186 K CA 1.336 57.350 56.287 -0.455 0.000 1.203 186 K CB 0.254 32.291 32.500 -0.772 0.000 0.726 186 K HN 0.337 nan 8.250 nan 0.000 0.477 187 R N 0.319 120.718 120.500 -0.167 0.000 3.015 187 R HA 0.777 5.117 4.340 -0.000 0.000 0.258 187 R C -0.451 175.994 176.300 0.241 0.000 1.172 187 R CA -0.693 55.481 56.100 0.124 0.000 1.003 187 R CB 1.041 31.368 30.300 0.045 0.000 1.326 187 R HN 0.968 nan 8.270 nan 0.000 0.449 188 G N 0.074 108.982 108.800 0.179 0.000 2.317 188 G HA2 0.317 4.277 3.960 -0.000 0.000 0.445 188 G HA3 0.317 4.277 3.960 -0.000 0.000 0.445 188 G C -2.042 172.922 174.900 0.107 0.000 1.486 188 G CA -0.025 45.157 45.100 0.136 0.000 0.991 188 G HN 0.827 nan 8.290 nan 0.000 0.660 189 D N -1.248 119.202 120.400 0.083 0.000 2.808 189 D HA 0.703 5.343 4.640 -0.000 0.000 0.294 189 D C 0.040 176.391 176.300 0.086 0.000 1.278 189 D CA 0.664 54.718 54.000 0.089 0.000 0.756 189 D CB 1.052 41.888 40.800 0.060 0.000 1.271 189 D HN 1.384 nan 8.370 nan 0.000 0.425 190 A N -0.113 122.768 122.820 0.102 0.000 2.264 190 A HA 0.759 5.079 4.320 -0.000 0.000 0.304 190 A C -0.070 177.547 177.584 0.054 0.000 1.100 190 A CA -0.192 51.895 52.037 0.085 0.000 0.839 190 A CB 0.893 19.951 19.000 0.097 0.000 1.121 190 A HN 0.655 nan 8.150 nan 0.000 0.496 191 c N -0.595 118.038 118.600 0.055 0.000 3.311 191 c HA 0.550 5.120 4.570 -0.000 0.000 0.366 191 c C -0.884 173.244 174.090 0.064 0.000 1.694 191 c CA -0.629 55.732 56.329 0.053 0.000 1.244 191 c CB 1.083 43.622 42.510 0.048 0.000 2.038 191 c HN 0.907 nan 8.230 nan 0.000 0.436 192 E N 0.829 121.067 120.200 0.063 0.000 2.729 192 E HA 0.315 4.665 4.350 -0.000 0.000 0.246 192 E C 0.929 177.570 176.600 0.069 0.000 0.984 192 E CA 1.461 57.903 56.400 0.069 0.000 0.951 192 E CB -0.305 29.429 29.700 0.057 0.000 0.914 192 E HN 1.314 nan 8.360 nan 0.000 0.509 193 G N 3.912 112.759 108.800 0.078 0.000 2.201 193 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.212 193 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.212 193 G C 0.522 175.480 174.900 0.096 0.000 0.994 193 G CA 0.063 45.206 45.100 0.072 0.000 0.644 193 G HN 0.497 nan 8.290 nan 0.000 0.508 194 D N 0.915 121.376 120.400 0.100 0.000 2.367 194 D HA 0.386 5.026 4.640 -0.000 0.000 0.207 194 D C 1.744 178.115 176.300 0.119 0.000 1.034 194 D CA 0.779 54.845 54.000 0.110 0.000 0.861 194 D CB 0.283 41.140 40.800 0.095 0.000 0.943 194 D HN 0.780 nan 8.370 nan 0.000 0.515 195 A N 0.167 123.062 122.820 0.124 0.000 2.555 195 A HA 0.358 4.677 4.320 -0.000 0.000 0.233 195 A C 1.632 179.270 177.584 0.090 0.000 1.060 195 A CA 1.051 53.174 52.037 0.144 0.000 0.759 195 A CB -0.011 19.139 19.000 0.249 0.000 0.995 195 A HN 0.362 nan 8.150 nan 0.000 0.506 196 G N 1.106 109.965 108.800 0.098 0.000 2.267 196 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.257 196 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.257 196 G C 1.062 176.054 174.900 0.153 0.000 0.998 196 G CA 0.666 45.822 45.100 0.092 0.000 0.620 196 G HN 2.082 nan 8.290 nan 0.000 0.529 197 G N 0.986 109.889 108.800 0.172 0.000 2.606 197 G HA2 0.559 4.519 3.960 -0.000 0.000 0.252 197 G HA3 0.559 4.519 3.960 -0.000 0.000 0.252 197 G C -2.012 173.035 174.900 0.245 0.000 1.206 197 G CA -0.129 45.092 45.100 0.202 0.000 0.861 197 G HN 0.391 nan 8.290 nan 0.000 0.561 198 P HA 0.292 nan 4.420 nan 0.000 0.292 198 P C -1.405 176.076 177.300 0.301 0.000 1.283 198 P CA -0.625 62.641 63.100 0.278 0.000 0.835 198 P CB 1.633 33.476 31.700 0.239 0.000 1.017 199 F N 5.326 125.384 119.950 0.180 0.000 2.308 199 F HA 0.344 4.870 4.527 -0.000 0.000 0.370 199 F C -0.437 175.436 175.800 0.123 0.000 1.100 199 F CA -0.802 57.261 58.000 0.106 0.000 1.108 199 F CB 0.357 39.347 39.000 -0.017 0.000 1.293 199 F HN 0.131 nan 8.300 nan 0.000 0.478 200 V N 4.334 124.315 119.914 0.112 0.000 2.975 200 V HA 0.716 4.836 4.120 -0.000 0.000 0.318 200 V C -0.539 175.714 176.094 0.266 0.000 1.077 200 V CA -0.902 61.538 62.300 0.234 0.000 1.000 200 V CB 2.029 33.986 31.823 0.224 0.000 1.066 200 V HN 0.778 nan 8.190 nan 0.000 0.452 201 M N 2.293 122.118 119.600 0.375 0.000 2.433 201 M HA 0.501 4.981 4.480 -0.000 0.000 0.290 201 M C -0.885 175.512 176.300 0.162 0.000 1.173 201 M CA -0.505 54.963 55.300 0.281 0.000 0.905 201 M CB 2.720 35.443 32.600 0.206 0.000 1.692 201 M HN 0.792 nan 8.290 nan 0.000 0.462 202 K N 1.161 121.433 120.400 -0.213 0.000 2.227 202 K HA 0.404 4.724 4.320 -0.000 0.000 0.280 202 K C 0.146 176.586 176.600 -0.267 0.000 1.041 202 K CA -0.124 55.763 56.287 -0.666 0.000 0.905 202 K CB 1.593 33.285 32.500 -1.347 0.000 1.068 202 K HN 0.744 nan 8.250 nan 0.000 0.470 203 S N 3.323 118.944 115.700 -0.133 0.000 2.184 203 S HA -0.112 4.358 4.470 -0.000 0.000 0.159 203 S C 0.792 175.341 174.600 -0.084 0.000 1.364 203 S CA 1.002 59.196 58.200 -0.009 0.000 2.236 203 S CB -0.377 62.940 63.200 0.194 0.000 0.365 203 S HN 1.015 nan 8.310 nan 0.000 0.359 204 N N 1.284 119.992 118.700 0.014 0.000 2.048 204 N HA -0.402 4.337 4.740 -0.000 0.000 0.229 204 N C 0.342 175.838 175.510 -0.022 0.000 1.384 204 N CA 1.088 54.145 53.050 0.012 0.000 0.812 204 N CB -1.427 37.089 38.487 0.048 0.000 1.303 204 N HN 0.701 nan 8.380 nan 0.000 0.639 205 N N -0.327 118.338 118.700 -0.059 0.000 2.741 205 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 205 N C -1.068 174.331 175.510 -0.186 0.000 1.112 205 N CA 1.137 54.110 53.050 -0.128 0.000 0.750 205 N CB -0.499 37.938 38.487 -0.083 0.000 1.119 205 N HN 0.607 nan 8.380 nan 0.000 0.561 206 R N -0.759 119.634 120.500 -0.177 0.000 2.668 206 R HA 0.352 4.691 4.340 -0.000 0.000 0.279 206 R C -0.388 175.686 176.300 -0.377 0.000 0.976 206 R CA -0.547 55.409 56.100 -0.240 0.000 0.978 206 R CB 0.622 30.757 30.300 -0.275 0.000 1.133 206 R HN 0.052 nan 8.270 nan 0.000 0.484 207 W N 1.198 122.352 121.300 -0.245 0.000 2.315 207 W HA 0.272 4.932 4.660 -0.000 0.000 0.316 207 W C -0.460 175.745 176.519 -0.524 0.000 1.211 207 W CA 0.023 57.218 57.345 -0.249 0.000 1.201 207 W CB 0.491 29.860 29.460 -0.153 0.000 1.184 207 W HN 0.368 nan 8.180 nan 0.000 0.544 208 Y N 1.225 121.567 120.300 0.070 0.000 2.425 208 Y HA 0.203 4.753 4.550 -0.000 0.000 0.344 208 Y C 0.053 175.968 175.900 0.024 0.000 0.969 208 Y CA -1.455 56.640 58.100 -0.007 0.000 1.052 208 Y CB 1.910 40.367 38.460 -0.005 0.000 1.215 208 Y HN 0.336 nan 8.280 nan 0.000 0.451 209 Q N 3.575 123.459 119.800 0.140 0.000 2.337 209 Q HA 0.231 4.571 4.340 -0.000 0.000 0.255 209 Q C -0.133 176.008 176.000 0.235 0.000 0.997 209 Q CA -0.328 55.569 55.803 0.157 0.000 0.925 209 Q CB 0.637 29.420 28.738 0.075 0.000 1.212 209 Q HN 0.748 nan 8.270 nan 0.000 0.436 210 M N 2.159 121.928 119.600 0.282 0.000 2.516 210 M HA 0.313 4.793 4.480 -0.000 0.000 0.259 210 M C 0.671 177.143 176.300 0.286 0.000 1.146 210 M CA 0.493 55.906 55.300 0.189 0.000 1.122 210 M CB 0.337 32.952 32.600 0.024 0.000 1.341 210 M HN 0.596 nan 8.290 nan 0.000 0.478 211 G N 0.393 109.428 108.800 0.392 0.000 2.694 211 G HA2 0.743 4.703 3.960 -0.000 0.000 0.290 211 G HA3 0.743 4.703 3.960 -0.000 0.000 0.290 211 G C -1.452 173.669 174.900 0.367 0.000 1.386 211 G CA -0.559 44.761 45.100 0.366 0.000 0.872 211 G HN 0.121 nan 8.290 nan 0.000 0.475 212 I N 0.839 121.594 120.570 0.309 0.000 2.447 212 I HA 0.235 4.405 4.170 -0.000 0.000 0.287 212 I C 0.005 176.278 176.117 0.260 0.000 1.023 212 I CA -1.000 60.472 61.300 0.287 0.000 1.083 212 I CB 2.262 40.388 38.000 0.209 0.000 1.245 212 I HN 0.123 nan 8.210 nan 0.000 0.434 213 V N 5.218 125.292 119.914 0.266 0.000 2.509 213 V HA -0.061 4.059 4.120 -0.000 0.000 0.297 213 V C 0.933 177.024 176.094 -0.005 0.000 1.014 213 V CA 0.883 63.178 62.300 -0.008 0.000 1.127 213 V CB 0.868 32.748 31.823 0.096 0.000 0.925 213 V HN 0.984 nan 8.190 nan 0.000 0.480 214 S N 5.130 120.737 115.700 -0.156 0.000 3.148 214 S HA 0.320 4.789 4.470 -0.000 0.000 0.246 214 S C -0.061 174.638 174.600 0.166 0.000 1.041 214 S CA 0.067 58.343 58.200 0.127 0.000 0.813 214 S CB 0.553 63.859 63.200 0.176 0.000 0.813 214 S HN 0.890 nan 8.310 nan 0.000 0.546 215 W N -0.218 121.003 121.300 -0.132 0.000 2.937 215 W HA 0.622 5.282 4.660 -0.000 0.000 0.360 215 W C -0.522 175.998 176.519 0.000 0.000 1.215 215 W CA -0.526 56.753 57.345 -0.111 0.000 1.183 215 W CB 0.286 29.642 29.460 -0.173 0.000 1.458 215 W HN 0.475 nan 8.180 nan 0.000 0.574 216 G N 0.262 109.261 108.800 0.333 0.000 2.554 216 G HA2 0.532 4.492 3.960 -0.000 0.000 0.306 216 G HA3 0.532 4.492 3.960 -0.000 0.000 0.306 216 G C -1.997 173.104 174.900 0.335 0.000 1.320 216 G CA -0.817 44.425 45.100 0.236 0.000 0.800 216 G HN 0.510 nan 8.290 nan 0.000 0.481 220 c N 0.540 119.164 118.600 0.039 0.000 3.074 220 c HA 0.780 5.350 4.570 -0.000 0.000 0.224 220 c C 0.273 174.375 174.090 0.021 0.000 1.988 220 c CA -0.413 55.936 56.329 0.034 0.000 1.470 220 c CB -1.300 41.231 42.510 0.036 0.000 2.762 220 c HN 0.566 nan 8.230 nan 0.000 0.502 221 R N 0.595 121.082 120.500 -0.023 0.000 2.858 221 R HA 0.151 4.490 4.340 -0.000 0.000 0.252 221 R C -1.837 174.428 176.300 -0.058 0.000 1.063 221 R CA -0.586 55.501 56.100 -0.021 0.000 0.955 221 R CB 0.925 31.226 30.300 0.000 0.000 1.259 221 R HN 0.299 nan 8.270 nan 0.000 0.477 222 D N 1.070 121.446 120.400 -0.040 0.000 2.493 222 D HA 0.116 4.756 4.640 -0.000 0.000 0.240 222 D C 1.222 177.485 176.300 -0.061 0.000 1.142 222 D CA 2.030 55.999 54.000 -0.051 0.000 0.872 222 D CB 1.057 41.846 40.800 -0.019 0.000 1.173 222 D HN 0.824 nan 8.370 nan 0.000 0.467 223 G N 1.866 110.599 108.800 -0.112 0.000 2.148 223 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 223 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 223 G C 0.298 175.143 174.900 -0.092 0.000 0.981 223 G CA 0.168 45.231 45.100 -0.062 0.000 0.670 223 G HN 0.428 nan 8.290 nan 0.000 0.528 224 K N -0.825 119.403 120.400 -0.287 0.000 2.395 224 K HA 0.745 5.065 4.320 -0.000 0.000 0.247 224 K C -0.954 175.316 176.600 -0.549 0.000 0.973 224 K CA -0.672 55.513 56.287 -0.169 0.000 0.828 224 K CB 1.821 34.315 32.500 -0.010 0.000 1.272 224 K HN 0.145 nan 8.250 nan 0.000 0.439 225 Y N -1.411 118.893 120.300 0.006 0.000 2.576 225 Y HA 0.472 5.021 4.550 -0.001 0.000 0.346 225 Y C 0.785 176.543 175.900 -0.238 0.000 1.018 225 Y CA -1.101 56.916 58.100 -0.138 0.000 1.050 225 Y CB 1.770 40.064 38.460 -0.277 0.000 1.280 225 Y HN 0.680 nan 8.280 nan 0.000 0.474 226 G N 0.871 109.620 108.800 -0.086 0.000 2.395 226 G HA2 0.497 4.457 3.960 -0.000 0.000 0.283 226 G HA3 0.497 4.457 3.960 -0.000 0.000 0.283 226 G C -1.486 173.100 174.900 -0.523 0.000 1.178 226 G CA -0.211 44.773 45.100 -0.193 0.000 0.837 226 G HN 0.308 nan 8.290 nan 0.000 0.518 227 F N 0.253 119.706 119.950 -0.827 0.000 2.450 227 F HA 0.589 5.116 4.527 -0.000 0.000 0.332 227 F C -0.444 174.721 175.800 -1.060 0.000 1.093 227 F CA -0.438 57.003 58.000 -0.932 0.000 1.003 227 F CB 2.045 40.075 39.000 -1.617 0.000 1.151 227 F HN 0.314 nan 8.300 nan 0.000 0.474 228 Y N -0.296 119.648 120.300 -0.594 0.000 2.477 228 Y HA 0.401 4.951 4.550 -0.000 0.000 0.347 228 Y C 0.088 175.677 175.900 -0.519 0.000 0.981 228 Y CA -1.447 56.275 58.100 -0.629 0.000 1.033 228 Y CB 1.666 39.461 38.460 -1.107 0.000 1.245 228 Y HN 0.409 nan 8.280 nan 0.000 0.455 229 T N 2.646 117.172 114.554 -0.046 0.000 2.870 229 T HA -0.023 4.327 4.350 -0.000 0.000 0.300 229 T C -0.251 174.557 174.700 0.181 0.000 0.989 229 T CA -0.051 62.105 62.100 0.094 0.000 1.139 229 T CB -0.135 68.821 68.868 0.147 0.000 0.920 229 T HN 0.447 nan 8.240 nan 0.000 0.537 230 H N 4.366 123.557 119.070 0.202 0.000 3.067 230 H HA 0.179 4.735 4.556 -0.000 0.000 0.265 230 H C 1.017 176.498 175.328 0.256 0.000 1.234 230 H CA -0.586 55.682 56.048 0.367 0.000 1.452 230 H CB -0.036 29.924 29.762 0.329 0.000 1.527 230 H HN 0.379 nan 8.280 nan 0.000 0.486 231 V N 5.997 126.188 119.914 0.463 0.000 2.287 231 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 231 V C 2.226 178.531 176.094 0.351 0.000 1.053 231 V CA 1.889 64.403 62.300 0.357 0.000 1.027 231 V CB -0.888 31.118 31.823 0.305 0.000 0.646 231 V HN 0.601 nan 8.190 nan 0.000 0.447 232 F N 1.392 121.530 119.950 0.313 0.000 2.134 232 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 232 F C 2.485 178.357 175.800 0.120 0.000 1.097 232 F CA 1.987 60.103 58.000 0.193 0.000 1.264 232 F CB -0.378 38.724 39.000 0.169 0.000 1.001 232 F HN -0.051 nan 8.300 nan 0.000 0.479 233 R N 0.117 120.567 120.500 -0.083 0.000 2.341 233 R HA -0.018 4.322 4.340 -0.000 0.000 0.213 233 R C 0.910 177.104 176.300 -0.178 0.000 1.082 233 R CA 0.903 56.813 56.100 -0.317 0.000 1.017 233 R CB -0.248 29.801 30.300 -0.419 0.000 0.860 233 R HN 0.436 nan 8.270 nan 0.000 0.473 234 L N -0.777 120.418 121.223 -0.047 0.000 3.069 234 L HA 0.188 4.528 4.340 -0.000 0.000 0.271 234 L C 1.524 178.470 176.870 0.126 0.000 1.201 234 L CA -0.182 54.712 54.840 0.089 0.000 1.015 234 L CB 0.343 42.508 42.059 0.177 0.000 1.371 234 L HN -0.003 nan 8.230 nan 0.000 0.574 235 K N 1.268 121.640 120.400 -0.047 0.000 2.209 235 K HA -0.215 4.105 4.320 -0.000 0.000 0.204 235 K C 2.108 178.690 176.600 -0.030 0.000 1.048 235 K CA 1.248 57.517 56.287 -0.030 0.000 0.940 235 K CB 0.288 32.726 32.500 -0.103 0.000 0.729 235 K HN 0.019 nan 8.250 nan 0.000 0.451 236 K N 0.076 120.448 120.400 -0.046 0.000 2.057 236 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 236 K C 1.664 178.285 176.600 0.035 0.000 1.049 236 K CA 1.647 57.922 56.287 -0.020 0.000 0.931 236 K CB -0.532 31.957 32.500 -0.017 0.000 0.714 236 K HN 0.352 nan 8.250 nan 0.000 0.440 237 W N 0.616 121.889 121.300 -0.044 0.000 2.436 237 W HA 0.059 4.719 4.660 0.000 0.000 0.284 237 W C 1.408 177.885 176.519 -0.071 0.000 1.225 237 W CA 1.153 58.471 57.345 -0.045 0.000 1.271 237 W CB -0.021 29.447 29.460 0.013 0.000 1.114 237 W HN 0.035 nan 8.180 nan 0.000 0.559 238 I N 0.497 121.006 120.570 -0.101 0.000 2.179 238 I HA -0.346 3.824 4.170 -0.000 0.000 0.242 238 I C 2.697 178.543 176.117 -0.453 0.000 1.088 238 I CA 1.868 62.959 61.300 -0.348 0.000 1.357 238 I CB -0.733 37.221 38.000 -0.077 0.000 1.051 238 I HN 0.111 nan 8.210 nan 0.000 0.409 239 Q N 1.160 120.790 119.800 -0.283 0.000 2.124 239 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 239 Q C 2.299 178.108 176.000 -0.317 0.000 0.977 239 Q CA 1.381 57.024 55.803 -0.266 0.000 0.850 239 Q CB 0.014 28.658 28.738 -0.156 0.000 0.901 239 Q HN 0.229 nan 8.270 nan 0.000 0.429 240 K N 0.162 120.366 120.400 -0.328 0.000 2.097 240 K HA -0.113 4.206 4.320 -0.000 0.000 0.206 240 K C 1.880 178.232 176.600 -0.412 0.000 1.049 240 K CA 1.202 57.297 56.287 -0.319 0.000 0.933 240 K CB -0.161 32.184 32.500 -0.258 0.000 0.717 240 K HN 0.174 nan 8.250 nan 0.000 0.442 241 V N 1.317 120.860 119.914 -0.618 0.000 2.407 241 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 241 V C 2.417 178.228 176.094 -0.471 0.000 1.041 241 V CA 1.222 63.188 62.300 -0.555 0.000 1.040 241 V CB -0.247 30.978 31.823 -0.997 0.000 0.671 241 V HN 0.190 nan 8.190 nan 0.000 0.455 242 I N 1.583 121.763 120.570 -0.649 0.000 2.072 242 I HA -0.210 3.960 4.170 -0.000 0.000 0.235 242 I C 1.472 177.432 176.117 -0.262 0.000 1.058 242 I CA 1.908 62.834 61.300 -0.622 0.000 1.320 242 I CB -0.597 36.978 38.000 -0.709 0.000 1.047 242 I HN 0.501 nan 8.210 nan 0.000 0.397 243 D N 0.231 120.485 120.400 -0.243 0.000 3.008 243 D HA -0.060 4.580 4.640 -0.000 0.000 0.242 243 D C 0.791 176.969 176.300 -0.203 0.000 1.222 243 D CA 0.081 53.985 54.000 -0.159 0.000 0.883 243 D CB 0.152 40.874 40.800 -0.129 0.000 1.110 243 D HN 0.513 nan 8.370 nan 0.000 0.455 244 Q N -1.104 118.532 119.800 -0.273 0.000 2.225 244 Q HA 0.126 4.466 4.340 -0.000 0.000 0.230 244 Q C -0.105 175.533 176.000 -0.604 0.000 0.729 244 Q CA -0.057 55.451 55.803 -0.493 0.000 0.918 244 Q CB 0.315 28.635 28.738 -0.697 0.000 1.262 244 Q HN 0.234 nan 8.270 nan 0.000 0.473 245 F N -1.099 118.827 119.950 -0.039 0.000 2.798 245 F HA 0.478 5.004 4.527 -0.000 0.000 0.328 245 F C 1.325 177.277 175.800 0.254 0.000 1.098 245 F CA 0.413 58.467 58.000 0.090 0.000 1.172 245 F CB 1.571 40.578 39.000 0.012 0.000 1.072 245 F HN 0.153 nan 8.300 nan 0.000 0.555 246 G N -0.061 108.988 108.800 0.415 0.000 3.277 246 G HA2 0.322 4.282 3.960 -0.000 0.000 0.243 246 G HA3 0.322 4.282 3.960 -0.000 0.000 0.243 246 G C 0.722 175.761 174.900 0.232 0.000 1.107 246 G CA 0.526 45.906 45.100 0.466 0.000 0.771 246 G HN 0.327 nan 8.290 nan 0.000 0.544 247 E N 0.000 120.292 120.200 0.154 0.000 2.725 247 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 247 E CA 0.000 56.448 56.400 0.079 0.000 0.976 247 E CB 0.000 29.735 29.700 0.057 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440