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 2qhn_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGXXXXG EVQLAVNRVT EEAVAVKIVD MKXXXXXXXN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPLKK GAKRPRVTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.510 177.584 -0.124 0.000 1.274 2 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 2 A CB 0.000 18.958 19.000 -0.071 0.000 0.831 3 V N 3.383 123.224 119.914 -0.122 0.000 2.441 3 V HA 0.070 4.048 4.120 -0.237 0.000 0.279 3 V C -1.023 174.934 176.094 -0.228 0.000 0.990 3 V CA 0.401 62.606 62.300 -0.158 0.000 1.116 3 V CB 0.134 31.886 31.823 -0.118 0.000 0.977 3 V HN 0.476 nan 8.190 nan 0.000 0.470 4 P HA -0.208 nan 4.420 nan 0.000 0.221 4 P C 0.963 177.935 177.300 -0.547 0.000 1.160 4 P CA 1.995 64.712 63.100 -0.640 0.000 0.933 4 P CB -0.002 30.974 31.700 -1.208 0.000 0.793 5 F N -2.796 117.105 119.950 -0.081 0.000 2.641 5 F HA 0.098 4.478 4.527 -0.244 0.000 0.302 5 F C 1.635 177.345 175.800 -0.150 0.000 1.098 5 F CA -0.441 57.499 58.000 -0.099 0.000 1.318 5 F CB -0.404 38.540 39.000 -0.093 0.000 1.035 5 F HN -0.301 nan 8.300 nan 0.000 0.551 6 V N -0.463 119.418 119.914 -0.055 0.000 2.867 6 V HA -0.202 3.775 4.120 -0.237 0.000 0.260 6 V C 1.776 177.733 176.094 -0.228 0.000 1.099 6 V CA 1.437 63.642 62.300 -0.158 0.000 1.122 6 V CB -0.502 31.235 31.823 -0.143 0.000 0.708 6 V HN 0.358 nan 8.190 nan 0.000 0.490 7 E N -0.191 119.949 120.200 -0.101 0.000 2.479 7 E HA 0.072 4.280 4.350 -0.237 0.000 0.193 7 E C -0.135 176.497 176.600 0.052 0.000 1.049 7 E CA 0.029 56.424 56.400 -0.009 0.000 0.870 7 E CB 0.096 29.813 29.700 0.029 0.000 0.944 7 E HN 0.611 nan 8.360 nan 0.000 0.492 8 D N 0.077 120.438 120.400 -0.065 0.000 2.249 8 D HA 0.128 4.625 4.640 -0.237 0.000 0.246 8 D C -0.372 175.871 176.300 -0.096 0.000 1.114 8 D CA 0.024 54.023 54.000 -0.001 0.000 0.854 8 D CB 0.950 41.743 40.800 -0.012 0.000 1.132 8 D HN -0.005 nan 8.370 nan 0.000 0.461 9 W N 1.822 123.137 121.300 0.024 0.000 2.656 9 W HA 0.168 4.680 4.660 -0.248 0.000 0.327 9 W C -0.585 175.946 176.519 0.021 0.000 1.041 9 W CA -0.594 56.774 57.345 0.038 0.000 1.229 9 W CB 1.913 31.440 29.460 0.112 0.000 1.397 9 W HN 0.182 nan 8.180 nan 0.000 0.479 10 D N 3.371 123.876 120.400 0.175 0.000 2.225 10 D HA 0.181 4.679 4.640 -0.237 0.000 0.248 10 D C -0.162 176.216 176.300 0.130 0.000 1.096 10 D CA -0.430 53.635 54.000 0.108 0.000 0.863 10 D CB 2.140 42.961 40.800 0.036 0.000 1.156 10 D HN -0.090 nan 8.370 nan 0.000 0.450 11 L N 3.273 124.553 121.223 0.095 0.000 2.295 11 L HA 0.075 4.273 4.340 -0.237 0.000 0.288 11 L C 1.189 178.082 176.870 0.038 0.000 1.079 11 L CA 0.029 54.909 54.840 0.067 0.000 0.830 11 L CB 0.999 43.094 42.059 0.060 0.000 1.200 11 L HN 0.264 nan 8.230 nan 0.000 0.438 12 V N 3.106 123.034 119.914 0.023 0.000 3.307 12 V HA 0.107 4.085 4.120 -0.237 0.000 0.253 12 V C 0.536 176.631 176.094 0.002 0.000 1.149 12 V CA 0.543 62.847 62.300 0.007 0.000 1.112 12 V CB -0.055 31.767 31.823 -0.002 0.000 0.777 12 V HN 0.941 nan 8.190 nan 0.000 0.464 13 Q N -1.660 118.140 119.800 -0.002 0.000 2.617 13 Q HA 0.212 4.410 4.340 -0.237 0.000 0.270 13 Q C -1.351 174.653 176.000 0.008 0.000 0.967 13 Q CA -0.536 55.270 55.803 0.005 0.000 0.887 13 Q CB 1.206 29.949 28.738 0.008 0.000 1.516 13 Q HN 0.062 nan 8.270 nan 0.000 0.395 14 T N 3.755 118.316 114.554 0.012 0.000 2.752 14 T HA 0.238 4.445 4.350 -0.237 0.000 0.295 14 T C 1.025 175.739 174.700 0.023 0.000 0.923 14 T CA -0.104 62.002 62.100 0.011 0.000 1.112 14 T CB 0.205 69.076 68.868 0.005 0.000 0.884 14 T HN 0.519 nan 8.240 nan 0.000 0.525 15 L N 2.548 123.789 121.223 0.031 0.000 2.162 15 L HA 0.313 4.510 4.340 -0.237 0.000 0.205 15 L C 1.468 178.354 176.870 0.027 0.000 1.086 15 L CA 0.345 55.218 54.840 0.054 0.000 0.778 15 L CB -0.142 41.972 42.059 0.092 0.000 0.928 15 L HN 0.774 nan 8.230 nan 0.000 0.446 22 E N -1.728 118.437 120.200 -0.059 0.000 2.433 22 E HA 0.653 4.860 4.350 -0.237 0.000 0.278 22 E C -1.843 174.730 176.600 -0.045 0.000 0.976 22 E CA -0.964 55.409 56.400 -0.045 0.000 0.793 22 E CB 2.292 31.970 29.700 -0.037 0.000 1.311 22 E HN 0.484 nan 8.360 nan 0.000 0.460 23 V N 1.730 121.628 119.914 -0.027 0.000 2.409 23 V HA 0.313 4.291 4.120 -0.237 0.000 0.291 23 V C -0.555 175.534 176.094 -0.008 0.000 1.020 23 V CA -0.781 61.509 62.300 -0.017 0.000 0.848 23 V CB 1.334 33.161 31.823 0.007 0.000 0.990 23 V HN 0.555 nan 8.190 nan 0.000 0.430 24 Q N 3.402 123.189 119.800 -0.022 0.000 2.306 24 Q HA 0.491 4.689 4.340 -0.237 0.000 0.265 24 Q C -0.772 175.213 176.000 -0.026 0.000 1.022 24 Q CA -0.701 55.092 55.803 -0.016 0.000 0.853 24 Q CB 3.026 31.755 28.738 -0.016 0.000 1.327 24 Q HN 0.608 nan 8.270 nan 0.000 0.449 25 L N 1.846 123.047 121.223 -0.036 0.000 2.281 25 L HA 0.546 4.744 4.340 -0.237 0.000 0.285 25 L C -0.921 175.911 176.870 -0.065 0.000 1.074 25 L CA 0.003 54.772 54.840 -0.118 0.000 0.817 25 L CB 0.581 42.522 42.059 -0.198 0.000 1.168 25 L HN 0.663 nan 8.230 nan 0.000 0.434 26 A N 5.599 128.402 122.820 -0.029 0.000 2.330 26 A HA 0.719 4.896 4.320 -0.237 0.000 0.327 26 A C -1.032 176.744 177.584 0.320 0.000 1.155 26 A CA -0.501 51.620 52.037 0.141 0.000 0.803 26 A CB 1.757 20.808 19.000 0.085 0.000 1.208 26 A HN 0.508 nan 8.150 nan 0.000 0.477 27 V N 3.320 123.453 119.914 0.364 0.000 2.487 27 V HA 0.276 4.253 4.120 -0.237 0.000 0.298 27 V C 0.209 176.293 176.094 -0.016 0.000 1.028 27 V CA -1.066 61.360 62.300 0.210 0.000 0.860 27 V CB 1.723 33.574 31.823 0.046 0.000 0.991 27 V HN 0.976 nan 8.190 nan 0.000 0.427 28 N N 3.505 121.971 118.700 -0.390 0.000 2.454 28 N HA 0.049 4.647 4.740 -0.237 0.000 0.260 28 N C 1.288 176.537 175.510 -0.436 0.000 1.218 28 N CA -0.001 52.481 53.050 -0.947 0.000 0.904 28 N CB 1.010 38.907 38.487 -0.983 0.000 1.065 28 N HN 0.738 nan 8.380 nan 0.000 0.462 29 R N 3.054 123.322 120.500 -0.387 0.000 2.096 29 R HA -0.096 4.102 4.340 -0.237 0.000 0.235 29 R C 1.200 177.404 176.300 -0.160 0.000 1.127 29 R CA 1.490 57.465 56.100 -0.207 0.000 0.968 29 R CB 0.097 30.297 30.300 -0.166 0.000 0.861 29 R HN 0.494 nan 8.270 nan 0.000 0.440 30 V N -0.226 119.578 119.914 -0.182 0.000 2.341 30 V HA -0.120 3.858 4.120 -0.237 0.000 0.240 30 V C 2.361 178.384 176.094 -0.119 0.000 1.035 30 V CA 1.949 64.183 62.300 -0.110 0.000 1.033 30 V CB -0.024 31.748 31.823 -0.086 0.000 0.678 30 V HN 0.635 nan 8.190 nan 0.000 0.464 31 T N -2.710 111.743 114.554 -0.169 0.000 3.067 31 T HA -0.020 4.188 4.350 -0.237 0.000 0.261 31 T C 0.902 175.548 174.700 -0.090 0.000 1.110 31 T CA 0.930 62.959 62.100 -0.119 0.000 1.113 31 T CB -0.172 68.622 68.868 -0.124 0.000 0.917 31 T HN 0.629 nan 8.240 nan 0.000 0.499 32 E N 0.381 120.510 120.200 -0.118 0.000 3.496 32 E HA -0.213 3.995 4.350 -0.237 0.000 0.300 32 E C 0.081 176.671 176.600 -0.016 0.000 0.877 32 E CA 0.752 57.112 56.400 -0.067 0.000 1.050 32 E CB -1.776 27.902 29.700 -0.037 0.000 1.532 32 E HN 0.897 nan 8.360 nan 0.000 0.447 33 E N 0.782 120.972 120.200 -0.015 0.000 2.413 33 E HA 0.290 4.498 4.350 -0.237 0.000 0.263 33 E C -0.342 176.367 176.600 0.182 0.000 1.015 33 E CA 0.518 56.966 56.400 0.080 0.000 0.916 33 E CB 0.596 30.350 29.700 0.090 0.000 0.947 33 E HN 0.265 nan 8.360 nan 0.000 0.440 34 A N 3.760 126.692 122.820 0.187 0.000 2.317 34 A HA 0.592 4.770 4.320 -0.237 0.000 0.327 34 A C -0.634 177.083 177.584 0.222 0.000 1.178 34 A CA -0.410 51.719 52.037 0.153 0.000 0.817 34 A CB 1.198 20.187 19.000 -0.018 0.000 1.189 34 A HN 0.609 nan 8.150 nan 0.000 0.489 35 V N -1.550 118.463 119.914 0.165 0.000 3.159 35 V HA 0.955 4.933 4.120 -0.237 0.000 0.308 35 V C -0.132 176.019 176.094 0.094 0.000 1.190 35 V CA -0.498 61.921 62.300 0.198 0.000 1.037 35 V CB 1.315 33.200 31.823 0.104 0.000 1.060 35 V HN 1.826 nan 8.190 nan 0.000 0.437 36 A N 1.658 124.578 122.820 0.166 0.000 2.305 36 A HA 0.871 5.049 4.320 -0.237 0.000 0.322 36 A C -0.569 176.989 177.584 -0.043 0.000 1.187 36 A CA -0.671 51.417 52.037 0.086 0.000 0.825 36 A CB 1.416 20.521 19.000 0.175 0.000 1.164 36 A HN 1.525 nan 8.150 nan 0.000 0.498 37 V N 3.022 122.856 119.914 -0.135 0.000 2.378 37 V HA 0.330 4.307 4.120 -0.237 0.000 0.288 37 V C 0.138 176.137 176.094 -0.157 0.000 1.016 37 V CA -0.663 61.458 62.300 -0.299 0.000 0.840 37 V CB 1.373 32.941 31.823 -0.425 0.000 0.994 37 V HN 0.901 nan 8.190 nan 0.000 0.431 38 K N 5.249 125.575 120.400 -0.124 0.000 2.262 38 K HA 0.584 4.762 4.320 -0.237 0.000 0.282 38 K C -1.009 175.515 176.600 -0.125 0.000 1.066 38 K CA -0.477 55.766 56.287 -0.073 0.000 0.901 38 K CB 0.704 33.198 32.500 -0.011 0.000 1.089 38 K HN 0.623 nan 8.250 nan 0.000 0.476 39 I N 5.626 126.103 120.570 -0.156 0.000 2.330 39 I HA 0.147 4.175 4.170 -0.237 0.000 0.289 39 I C -0.466 175.525 176.117 -0.209 0.000 1.001 39 I CA -0.945 60.187 61.300 -0.281 0.000 1.193 39 I CB 1.557 39.378 38.000 -0.297 0.000 1.345 39 I HN 0.260 nan 8.210 nan 0.000 0.461 40 V N 1.790 121.576 119.914 -0.213 0.000 2.409 40 V HA 0.459 4.437 4.120 -0.237 0.000 0.291 40 V C -0.366 175.650 176.094 -0.130 0.000 1.020 40 V CA -0.625 61.596 62.300 -0.131 0.000 0.848 40 V CB 1.706 33.482 31.823 -0.078 0.000 0.990 40 V HN 0.596 nan 8.190 nan 0.000 0.430 41 D N 5.120 125.461 120.400 -0.099 0.000 2.470 41 D HA 0.285 4.782 4.640 -0.237 0.000 0.226 41 D C 1.263 177.535 176.300 -0.047 0.000 1.196 41 D CA -0.008 53.947 54.000 -0.075 0.000 0.979 41 D CB 1.046 41.811 40.800 -0.060 0.000 1.059 41 D HN 0.678 nan 8.370 nan 0.000 0.515 42 M N 1.083 120.661 119.600 -0.038 0.000 2.327 42 M HA -0.211 4.127 4.480 -0.237 0.000 0.258 42 M C 1.479 177.769 176.300 -0.016 0.000 1.079 42 M CA 1.357 56.644 55.300 -0.021 0.000 1.056 42 M CB -0.069 32.528 32.600 -0.007 0.000 1.387 42 M HN 0.154 nan 8.290 nan 0.000 0.423 52 I N 1.759 122.308 120.570 -0.036 0.000 2.179 52 I HA -0.148 3.880 4.170 -0.237 0.000 0.242 52 I C 1.964 178.042 176.117 -0.066 0.000 1.088 52 I CA 1.173 62.448 61.300 -0.042 0.000 1.357 52 I CB -0.688 37.295 38.000 -0.028 0.000 1.051 52 I HN 0.085 nan 8.210 nan 0.000 0.409 53 K N 1.321 121.686 120.400 -0.059 0.000 2.063 53 K HA -0.196 3.982 4.320 -0.237 0.000 0.208 53 K C 2.094 178.639 176.600 -0.091 0.000 1.048 53 K CA 1.452 57.695 56.287 -0.074 0.000 0.928 53 K CB -0.363 32.110 32.500 -0.045 0.000 0.713 53 K HN 0.183 nan 8.250 nan 0.000 0.442 54 K N 0.632 120.989 120.400 -0.072 0.000 2.057 54 K HA -0.144 4.033 4.320 -0.237 0.000 0.206 54 K C 2.058 178.605 176.600 -0.089 0.000 1.050 54 K CA 1.613 57.857 56.287 -0.071 0.000 0.935 54 K CB -0.051 32.420 32.500 -0.048 0.000 0.715 54 K HN 0.202 nan 8.250 nan 0.000 0.439 55 E N 0.367 120.519 120.200 -0.079 0.000 2.085 55 E HA -0.210 3.997 4.350 -0.237 0.000 0.194 55 E C 1.854 178.337 176.600 -0.195 0.000 0.994 55 E CA 1.538 57.890 56.400 -0.079 0.000 0.801 55 E CB -0.054 29.622 29.700 -0.040 0.000 0.743 55 E HN 0.370 nan 8.360 nan 0.000 0.453 56 I N 0.327 120.753 120.570 -0.240 0.000 2.286 56 I HA -0.269 3.758 4.170 -0.237 0.000 0.245 56 I C 2.793 178.658 176.117 -0.419 0.000 1.104 56 I CA 0.579 61.628 61.300 -0.419 0.000 1.397 56 I CB -0.321 37.432 38.000 -0.411 0.000 1.072 56 I HN 0.375 nan 8.210 nan 0.000 0.417 57 C N 1.401 120.551 119.300 -0.249 0.000 2.413 57 C HA -0.174 4.143 4.460 -0.237 0.000 0.276 57 C C 2.761 177.632 174.990 -0.199 0.000 1.236 57 C CA 0.964 59.874 59.018 -0.179 0.000 1.735 57 C CB -0.850 26.823 27.740 -0.112 0.000 2.031 57 C HN 0.411 nan 8.230 nan 0.000 0.474 58 I N 1.049 121.498 120.570 -0.202 0.000 2.226 58 I HA -0.179 3.849 4.170 -0.237 0.000 0.245 58 I C 2.404 178.312 176.117 -0.348 0.000 1.100 58 I CA 1.598 62.773 61.300 -0.209 0.000 1.374 58 I CB -0.760 37.165 38.000 -0.124 0.000 1.057 58 I HN 0.477 nan 8.210 nan 0.000 0.413 59 N N 1.208 119.613 118.700 -0.492 0.000 2.205 59 N HA -0.191 4.407 4.740 -0.237 0.000 0.186 59 N C 1.662 176.866 175.510 -0.509 0.000 1.015 59 N CA 1.283 53.941 53.050 -0.653 0.000 0.862 59 N CB -0.098 37.754 38.487 -1.058 0.000 0.986 59 N HN 0.427 nan 8.380 nan 0.000 0.429 60 K N 0.291 120.424 120.400 -0.446 0.000 2.362 60 K HA 0.026 4.204 4.320 -0.237 0.000 0.200 60 K C 1.775 178.355 176.600 -0.033 0.000 1.046 60 K CA 0.720 56.940 56.287 -0.111 0.000 0.952 60 K CB 0.020 32.498 32.500 -0.037 0.000 0.753 60 K HN 0.244 nan 8.250 nan 0.000 0.466 61 M N 0.651 120.198 119.600 -0.087 0.000 2.506 61 M HA 0.057 4.395 4.480 -0.237 0.000 0.260 61 M C 0.183 176.498 176.300 0.025 0.000 1.104 61 M CA 0.528 55.811 55.300 -0.029 0.000 1.112 61 M CB 0.093 32.660 32.600 -0.055 0.000 1.401 61 M HN -0.033 nan 8.290 nan 0.000 0.473 62 L N 1.401 122.616 121.223 -0.015 0.000 2.305 62 L HA 0.335 4.533 4.340 -0.237 0.000 0.281 62 L C -0.231 176.691 176.870 0.087 0.000 1.085 62 L CA -0.430 54.453 54.840 0.072 0.000 0.813 62 L CB 0.309 42.301 42.059 -0.113 0.000 1.157 62 L HN 0.106 nan 8.230 nan 0.000 0.436 63 N N 2.394 121.156 118.700 0.105 0.000 2.701 63 N HA 0.278 4.875 4.740 -0.237 0.000 0.258 63 N C -1.441 173.910 175.510 -0.265 0.000 1.262 63 N CA -0.377 52.657 53.050 -0.026 0.000 0.780 63 N CB 0.657 39.170 38.487 0.044 0.000 1.380 63 N HN 0.640 nan 8.380 nan 0.000 0.548 64 H N 1.741 120.555 119.070 -0.426 0.000 3.079 64 H HA 0.159 4.572 4.556 -0.238 0.000 0.356 64 H C 0.273 175.457 175.328 -0.240 0.000 1.221 64 H CA -0.369 55.356 56.048 -0.538 0.000 1.185 64 H CB 1.783 30.867 29.762 -1.130 0.000 1.882 64 H HN 0.540 nan 8.280 nan 0.000 0.543 65 E N 2.593 122.416 120.200 -0.628 0.000 2.333 65 E HA -0.155 4.053 4.350 -0.237 0.000 0.198 65 E C -0.270 176.298 176.600 -0.053 0.000 1.007 65 E CA 1.210 57.439 56.400 -0.285 0.000 0.845 65 E CB -0.096 29.428 29.700 -0.293 0.000 0.766 65 E HN 0.494 nan 8.360 nan 0.000 0.507 66 N N 0.102 118.914 118.700 0.187 0.000 2.328 66 N HA 0.180 4.778 4.740 -0.237 0.000 0.247 66 N C -1.281 174.346 175.510 0.196 0.000 1.165 66 N CA -0.136 53.041 53.050 0.212 0.000 0.873 66 N CB 1.576 40.207 38.487 0.241 0.000 1.125 66 N HN -0.114 nan 8.380 nan 0.000 0.513 67 V N 0.986 121.005 119.914 0.175 0.000 2.577 67 V HA 0.268 4.246 4.120 -0.237 0.000 0.303 67 V C 0.210 176.385 176.094 0.135 0.000 1.042 67 V CA -1.037 61.379 62.300 0.192 0.000 0.872 67 V CB 2.175 34.119 31.823 0.201 0.000 0.998 67 V HN -0.156 nan 8.190 nan 0.000 0.423 68 V N 4.755 124.775 119.914 0.175 0.000 2.539 68 V HA -0.014 3.963 4.120 -0.237 0.000 0.300 68 V C 0.716 176.843 176.094 0.056 0.000 1.019 68 V CA 0.196 62.564 62.300 0.113 0.000 1.160 68 V CB 0.223 32.134 31.823 0.148 0.000 0.901 68 V HN 0.796 nan 8.190 nan 0.000 0.481 69 K N 4.369 124.733 120.400 -0.059 0.000 2.436 69 K HA 0.208 4.386 4.320 -0.237 0.000 0.275 69 K C -0.554 175.878 176.600 -0.280 0.000 0.999 69 K CA 0.145 56.320 56.287 -0.187 0.000 0.980 69 K CB 0.245 32.557 32.500 -0.314 0.000 0.919 69 K HN 0.490 nan 8.250 nan 0.000 0.484 70 F N 4.125 123.888 119.950 -0.312 0.000 2.411 70 F HA 0.237 4.644 4.527 -0.199 0.000 0.352 70 F C -0.328 175.373 175.800 -0.165 0.000 1.123 70 F CA -0.516 57.361 58.000 -0.207 0.000 1.044 70 F CB 0.543 39.501 39.000 -0.071 0.000 1.135 70 F HN 0.584 nan 8.300 nan 0.000 0.461 71 Y N 3.825 123.875 120.300 -0.415 0.000 2.503 71 Y HA 0.524 4.923 4.550 -0.252 0.000 0.277 71 Y C 1.368 176.939 175.900 -0.548 0.000 1.102 71 Y CA 0.069 57.962 58.100 -0.345 0.000 1.261 71 Y CB -0.109 38.234 38.460 -0.195 0.000 1.096 71 Y HN 0.718 nan 8.280 nan 0.000 0.546 72 G N -0.937 107.320 108.800 -0.905 0.000 2.359 72 G HA2 0.352 4.170 3.960 -0.237 0.000 0.293 72 G HA3 0.352 4.170 3.960 -0.237 0.000 0.293 72 G C -1.917 172.869 174.900 -0.191 0.000 1.300 72 G CA -0.657 44.091 45.100 -0.587 0.000 0.888 72 G HN 0.411 nan 8.290 nan 0.000 0.541 73 H N -1.634 117.477 119.070 0.069 0.000 2.961 73 H HA 0.891 5.345 4.556 -0.171 0.000 0.371 73 H C -0.574 174.897 175.328 0.238 0.000 1.190 73 H CA -1.047 55.168 56.048 0.278 0.000 1.138 73 H CB 2.120 32.105 29.762 0.371 0.000 1.816 73 H HN 0.660 nan 8.280 nan 0.000 0.551 74 R N 1.604 122.248 120.500 0.240 0.000 2.686 74 R HA 0.407 4.605 4.340 -0.237 0.000 0.283 74 R C 0.307 176.764 176.300 0.261 0.000 0.978 74 R CA -0.857 55.319 56.100 0.126 0.000 0.897 74 R CB 1.898 32.282 30.300 0.140 0.000 1.192 74 R HN 0.815 nan 8.270 nan 0.000 0.457 75 R N 1.436 122.036 120.500 0.167 0.000 2.150 75 R HA -0.026 4.172 4.340 -0.237 0.000 0.197 75 R C -0.434 176.015 176.300 0.248 0.000 1.084 75 R CA 1.663 57.882 56.100 0.198 0.000 0.998 75 R CB -0.092 30.283 30.300 0.125 0.000 0.737 75 R HN 0.779 nan 8.270 nan 0.000 0.503 76 E N -1.572 118.731 120.200 0.172 0.000 2.399 76 E HA -0.129 4.079 4.350 -0.237 0.000 0.273 76 E C -0.023 176.672 176.600 0.158 0.000 1.059 76 E CA 0.881 57.390 56.400 0.183 0.000 0.789 76 E CB -1.492 28.396 29.700 0.313 0.000 1.327 76 E HN 0.839 nan 8.360 nan 0.000 0.398 77 G N 0.352 109.217 108.800 0.108 0.000 2.652 77 G HA2 -0.456 3.362 3.960 -0.237 0.000 0.278 77 G HA3 -0.456 3.362 3.960 -0.237 0.000 0.278 77 G C 0.677 175.619 174.900 0.069 0.000 1.263 77 G CA 0.243 45.391 45.100 0.079 0.000 0.966 77 G HN 0.361 nan 8.290 nan 0.000 0.544 78 N N 0.740 119.472 118.700 0.053 0.000 2.299 78 N HA 0.283 4.880 4.740 -0.237 0.000 0.187 78 N C 0.442 175.957 175.510 0.008 0.000 1.099 78 N CA 0.204 53.272 53.050 0.030 0.000 0.867 78 N CB 0.284 38.781 38.487 0.017 0.000 0.974 78 N HN 0.447 nan 8.380 nan 0.000 0.477 79 I N 1.217 121.794 120.570 0.011 0.000 2.353 79 I HA 0.245 4.273 4.170 -0.237 0.000 0.293 79 I C 0.193 176.261 176.117 -0.082 0.000 0.992 79 I CA -0.450 60.791 61.300 -0.098 0.000 1.268 79 I CB 0.989 38.886 38.000 -0.172 0.000 1.387 79 I HN -0.031 nan 8.210 nan 0.000 0.478 80 Q N 5.493 125.205 119.800 -0.146 0.000 2.282 80 Q HA 0.405 4.603 4.340 -0.237 0.000 0.260 80 Q C -1.524 174.381 176.000 -0.158 0.000 0.964 80 Q CA -0.566 55.232 55.803 -0.008 0.000 0.880 80 Q CB 2.292 31.057 28.738 0.045 0.000 1.286 80 Q HN 0.410 nan 8.270 nan 0.000 0.445 81 Y N 2.461 122.810 120.300 0.081 0.000 2.328 81 Y HA 0.381 4.799 4.550 -0.220 0.000 0.333 81 Y C -0.054 175.866 175.900 0.034 0.000 0.958 81 Y CA -0.601 57.481 58.100 -0.030 0.000 1.167 81 Y CB 1.231 39.646 38.460 -0.075 0.000 1.151 81 Y HN 0.277 nan 8.280 nan 0.000 0.470 82 L N 4.865 126.137 121.223 0.083 0.000 2.287 82 L HA 0.435 4.633 4.340 -0.237 0.000 0.287 82 L C -1.022 175.835 176.870 -0.023 0.000 1.022 82 L CA -0.631 54.328 54.840 0.198 0.000 0.814 82 L CB 0.810 43.035 42.059 0.275 0.000 1.217 82 L HN 0.518 nan 8.230 nan 0.000 0.420 83 F N 4.344 124.280 119.950 -0.023 0.000 2.404 83 F HA 0.516 4.993 4.527 -0.084 0.000 0.358 83 F C 0.265 176.059 175.800 -0.011 0.000 1.120 83 F CA -0.153 57.809 58.000 -0.063 0.000 1.144 83 F CB 0.961 39.852 39.000 -0.182 0.000 1.133 83 F HN 0.244 nan 8.300 nan 0.000 0.495 84 L N 1.627 122.965 121.223 0.191 0.000 2.309 84 L HA 0.424 4.621 4.340 -0.237 0.000 0.261 84 L C -0.070 176.893 176.870 0.156 0.000 1.021 84 L CA -1.253 53.628 54.840 0.069 0.000 0.823 84 L CB 1.912 44.038 42.059 0.111 0.000 1.366 84 L HN 0.459 nan 8.230 nan 0.000 0.423 85 E N 0.934 121.096 120.200 -0.063 0.000 2.465 85 E HA -0.088 4.120 4.350 -0.237 0.000 0.260 85 E C -1.480 175.274 176.600 0.258 0.000 0.980 85 E CA -0.096 56.402 56.400 0.164 0.000 0.927 85 E CB 0.532 30.238 29.700 0.010 0.000 0.934 85 E HN 0.385 nan 8.360 nan 0.000 0.459 86 Y N 4.864 125.278 120.300 0.190 0.000 2.316 86 Y HA 0.266 4.674 4.550 -0.238 0.000 0.331 86 Y C -0.906 175.056 175.900 0.103 0.000 1.083 86 Y CA -1.277 56.900 58.100 0.129 0.000 1.206 86 Y CB 0.743 39.283 38.460 0.134 0.000 1.195 86 Y HN 0.489 nan 8.280 nan 0.000 0.497 87 C N 6.360 125.407 119.300 -0.421 0.000 2.242 87 C HA 0.177 4.495 4.460 -0.237 0.000 0.317 87 C C 1.539 176.119 174.990 -0.684 0.000 1.087 87 C CA -0.036 58.737 59.018 -0.408 0.000 1.535 87 C CB -1.172 26.471 27.740 -0.161 0.000 1.893 87 C HN 1.005 nan 8.230 nan 0.000 0.426 88 S N 1.485 116.701 115.700 -0.806 0.000 2.440 88 S HA -0.102 4.226 4.470 -0.237 0.000 0.238 88 S C 1.748 176.226 174.600 -0.202 0.000 1.010 88 S CA 1.476 59.336 58.200 -0.567 0.000 0.972 88 S CB -0.233 62.840 63.200 -0.213 0.000 0.774 88 S HN 0.882 nan 8.310 nan 0.000 0.501 89 G N 0.794 109.503 108.800 -0.150 0.000 2.744 89 G HA2 0.442 4.260 3.960 -0.237 0.000 0.211 89 G HA3 0.442 4.260 3.960 -0.237 0.000 0.211 89 G C 0.932 175.799 174.900 -0.055 0.000 1.143 89 G CA 0.131 45.194 45.100 -0.061 0.000 0.788 89 G HN 1.162 nan 8.290 nan 0.000 0.534 90 G N -0.083 108.666 108.800 -0.084 0.000 2.593 90 G HA2 -0.226 3.591 3.960 -0.237 0.000 0.237 90 G HA3 -0.226 3.591 3.960 -0.237 0.000 0.237 90 G C -0.271 174.599 174.900 -0.050 0.000 1.312 90 G CA -0.214 44.858 45.100 -0.046 0.000 0.896 90 G HN 0.478 nan 8.290 nan 0.000 0.574 91 E N -0.374 119.814 120.200 -0.022 0.000 2.366 91 E HA 0.365 4.572 4.350 -0.237 0.000 0.266 91 E C 1.413 177.990 176.600 -0.040 0.000 1.051 91 E CA -0.375 56.012 56.400 -0.021 0.000 0.884 91 E CB 1.402 31.118 29.700 0.027 0.000 1.006 91 E HN 0.525 nan 8.360 nan 0.000 0.417 92 L N 3.729 124.893 121.223 -0.099 0.000 2.141 92 L HA -0.128 4.070 4.340 -0.237 0.000 0.209 92 L C 1.714 178.542 176.870 -0.071 0.000 1.094 92 L CA 1.491 56.212 54.840 -0.198 0.000 0.763 92 L CB -0.467 41.431 42.059 -0.270 0.000 0.908 92 L HN 0.693 nan 8.230 nan 0.000 0.437 93 F N 0.674 120.549 119.950 -0.125 0.000 2.115 93 F HA -0.295 4.090 4.527 -0.237 0.000 0.300 93 F C 1.974 177.737 175.800 -0.062 0.000 1.092 93 F CA 2.152 60.104 58.000 -0.080 0.000 1.245 93 F CB -0.284 38.678 39.000 -0.064 0.000 0.995 93 F HN 0.235 nan 8.300 nan 0.000 0.481 94 D N -0.242 120.250 120.400 0.152 0.000 2.371 94 D HA -0.048 4.449 4.640 -0.237 0.000 0.221 94 D C 1.793 178.078 176.300 -0.025 0.000 0.986 94 D CA 0.466 54.509 54.000 0.072 0.000 0.899 94 D CB -0.162 40.704 40.800 0.110 0.000 0.902 94 D HN 0.369 nan 8.370 nan 0.000 0.530 95 R N 0.096 120.561 120.500 -0.059 0.000 2.334 95 R HA 0.233 4.430 4.340 -0.237 0.000 0.216 95 R C 0.564 176.827 176.300 -0.061 0.000 0.905 95 R CA -0.111 55.969 56.100 -0.034 0.000 1.064 95 R CB 0.699 30.993 30.300 -0.009 0.000 1.046 95 R HN 0.199 nan 8.270 nan 0.000 0.508 96 I N 2.446 122.925 120.570 -0.152 0.000 2.297 96 I HA 0.100 4.127 4.170 -0.237 0.000 0.291 96 I C -0.250 175.748 176.117 -0.197 0.000 1.033 96 I CA -0.470 60.720 61.300 -0.183 0.000 1.253 96 I CB 1.081 38.916 38.000 -0.275 0.000 1.396 96 I HN -0.195 nan 8.210 nan 0.000 0.476 97 E N 8.387 128.508 120.200 -0.131 0.000 2.290 97 E HA 0.215 4.423 4.350 -0.237 0.000 0.277 97 E C -2.343 174.175 176.600 -0.136 0.000 1.035 97 E CA -1.660 54.671 56.400 -0.115 0.000 0.873 97 E CB 0.194 29.851 29.700 -0.073 0.000 1.029 97 E HN 0.280 nan 8.360 nan 0.000 0.419 98 P HA -0.106 nan 4.420 nan 0.000 0.264 98 P C -0.283 176.948 177.300 -0.114 0.000 1.183 98 P CA 0.503 63.523 63.100 -0.134 0.000 0.763 98 P CB 0.408 32.046 31.700 -0.103 0.000 0.807 99 D N 0.581 120.903 120.400 -0.131 0.000 2.978 99 D HA -0.211 4.287 4.640 -0.237 0.000 0.205 99 D C 0.652 176.882 176.300 -0.118 0.000 1.093 99 D CA 1.258 55.183 54.000 -0.124 0.000 1.006 99 D CB -0.729 40.013 40.800 -0.096 0.000 1.116 99 D HN 0.478 nan 8.370 nan 0.000 0.419 100 I N -2.153 118.349 120.570 -0.115 0.000 3.873 100 I HA 0.326 4.354 4.170 -0.237 0.000 0.284 100 I C 1.402 177.456 176.117 -0.105 0.000 1.186 100 I CA 1.661 62.903 61.300 -0.098 0.000 1.362 100 I CB 0.819 38.776 38.000 -0.073 0.000 1.432 100 I HN 0.210 nan 8.210 nan 0.000 0.454 101 G N 3.343 112.076 108.800 -0.112 0.000 2.662 101 G HA2 -0.183 3.635 3.960 -0.237 0.000 0.236 101 G HA3 -0.183 3.635 3.960 -0.237 0.000 0.236 101 G C -0.133 174.730 174.900 -0.062 0.000 1.212 101 G CA 0.239 45.277 45.100 -0.103 0.000 0.968 101 G HN 0.755 nan 8.290 nan 0.000 0.576 102 M N -1.783 117.798 119.600 -0.031 0.000 2.773 102 M HA 0.684 5.022 4.480 -0.237 0.000 0.270 102 M C -3.240 173.064 176.300 0.006 0.000 1.238 102 M CA -1.685 53.617 55.300 0.004 0.000 0.832 102 M CB 1.420 34.054 32.600 0.058 0.000 1.672 102 M HN 0.356 nan 8.290 nan 0.000 0.480 103 P HA 0.093 nan 4.420 nan 0.000 0.265 103 P C -0.016 177.296 177.300 0.020 0.000 1.193 103 P CA 0.261 63.364 63.100 0.005 0.000 0.765 103 P CB 0.586 32.282 31.700 -0.007 0.000 0.823 104 E N 4.586 124.809 120.200 0.039 0.000 2.114 104 E HA -0.223 3.985 4.350 -0.237 0.000 0.199 104 E C -0.808 175.856 176.600 0.107 0.000 1.008 104 E CA 1.783 58.247 56.400 0.107 0.000 0.810 104 E CB -0.978 28.810 29.700 0.148 0.000 0.739 104 E HN 0.433 nan 8.360 nan 0.000 0.456 105 P HA -0.106 nan 4.420 nan 0.000 0.217 105 P C 0.512 177.728 177.300 -0.141 0.000 1.150 105 P CA 1.344 64.405 63.100 -0.065 0.000 0.832 105 P CB 0.025 31.685 31.700 -0.068 0.000 0.787 106 D N -0.533 119.783 120.400 -0.139 0.000 2.117 106 D HA -0.104 4.394 4.640 -0.237 0.000 0.198 106 D C 2.050 178.194 176.300 -0.259 0.000 0.982 106 D CA 1.548 55.371 54.000 -0.295 0.000 0.828 106 D CB -0.904 39.792 40.800 -0.173 0.000 0.967 106 D HN 0.037 nan 8.370 nan 0.000 0.464 107 A N 0.615 123.445 122.820 0.017 0.000 1.933 107 A HA -0.229 3.949 4.320 -0.237 0.000 0.218 107 A C 2.116 179.813 177.584 0.188 0.000 1.175 107 A CA 1.640 53.790 52.037 0.188 0.000 0.628 107 A CB -0.633 18.471 19.000 0.173 0.000 0.814 107 A HN 0.232 nan 8.150 nan 0.000 0.444 108 Q N -0.457 119.378 119.800 0.058 0.000 2.050 108 Q HA -0.224 3.973 4.340 -0.237 0.000 0.202 108 Q C 2.381 178.044 176.000 -0.562 0.000 0.980 108 Q CA 1.744 57.363 55.803 -0.307 0.000 0.840 108 Q CB -0.184 28.138 28.738 -0.694 0.000 0.898 108 Q HN 0.706 nan 8.270 nan 0.000 0.424 109 R N -0.624 119.621 120.500 -0.424 0.000 2.083 109 R HA -0.164 4.034 4.340 -0.237 0.000 0.237 109 R C 2.012 178.234 176.300 -0.130 0.000 1.137 109 R CA 1.721 57.622 56.100 -0.331 0.000 0.951 109 R CB -0.329 29.765 30.300 -0.344 0.000 0.851 109 R HN 0.220 nan 8.270 nan 0.000 0.434 110 F N -0.004 119.941 119.950 -0.009 0.000 2.171 110 F HA -0.112 4.273 4.527 -0.237 0.000 0.300 110 F C 2.081 177.932 175.800 0.084 0.000 1.090 110 F CA 0.862 58.886 58.000 0.041 0.000 1.293 110 F CB -0.899 38.134 39.000 0.054 0.000 1.013 110 F HN 0.033 nan 8.300 nan 0.000 0.486 111 F N 0.305 120.343 119.950 0.148 0.000 2.134 111 F HA -0.184 4.201 4.527 -0.236 0.000 0.299 111 F C 2.604 178.509 175.800 0.174 0.000 1.097 111 F CA 1.774 59.864 58.000 0.149 0.000 1.264 111 F CB -0.769 38.350 39.000 0.198 0.000 1.001 111 F HN 0.060 nan 8.300 nan 0.000 0.479 112 H N -0.819 118.282 119.070 0.051 0.000 2.352 112 H HA -0.190 4.223 4.556 -0.238 0.000 0.299 112 H C 2.210 177.545 175.328 0.012 0.000 1.097 112 H CA 1.521 57.536 56.048 -0.054 0.000 1.311 112 H CB -0.121 29.542 29.762 -0.165 0.000 1.377 112 H HN 0.399 nan 8.280 nan 0.000 0.504 113 Q N 0.094 119.996 119.800 0.169 0.000 2.079 113 Q HA -0.125 4.073 4.340 -0.237 0.000 0.200 113 Q C 2.330 178.376 176.000 0.077 0.000 0.974 113 Q CA 0.927 56.812 55.803 0.137 0.000 0.840 113 Q CB -0.026 28.812 28.738 0.166 0.000 0.898 113 Q HN 0.300 nan 8.270 nan 0.000 0.430 114 L N 0.249 121.485 121.223 0.022 0.000 2.017 114 L HA -0.187 4.011 4.340 -0.237 0.000 0.208 114 L C 2.087 178.879 176.870 -0.132 0.000 1.073 114 L CA 1.739 56.538 54.840 -0.068 0.000 0.745 114 L CB -0.377 41.615 42.059 -0.110 0.000 0.894 114 L HN 0.228 nan 8.230 nan 0.000 0.432 115 M N -0.555 118.926 119.600 -0.198 0.000 2.117 115 M HA -0.144 4.194 4.480 -0.237 0.000 0.262 115 M C 2.421 178.693 176.300 -0.047 0.000 1.065 115 M CA 1.761 56.967 55.300 -0.157 0.000 1.114 115 M CB -1.654 30.899 32.600 -0.079 0.000 1.361 115 M HN 0.469 nan 8.290 nan 0.000 0.408 116 A N 0.191 123.029 122.820 0.030 0.000 1.883 116 A HA -0.065 4.112 4.320 -0.237 0.000 0.217 116 A C 2.433 179.987 177.584 -0.049 0.000 1.186 116 A CA 2.138 54.217 52.037 0.069 0.000 0.624 116 A CB -1.468 17.640 19.000 0.179 0.000 0.822 116 A HN 0.513 nan 8.150 nan 0.000 0.444 117 G N -0.714 108.064 108.800 -0.037 0.000 2.421 117 G HA2 -0.090 3.728 3.960 -0.237 0.000 0.216 117 G HA3 -0.090 3.728 3.960 -0.237 0.000 0.216 117 G C 1.524 176.380 174.900 -0.072 0.000 1.171 117 G CA 1.240 46.288 45.100 -0.087 0.000 0.775 117 G HN 0.324 nan 8.290 nan 0.000 0.543 118 V N 0.541 120.383 119.914 -0.119 0.000 2.295 118 V HA -0.176 3.801 4.120 -0.237 0.000 0.246 118 V C 3.034 178.953 176.094 -0.291 0.000 1.049 118 V CA 1.481 63.629 62.300 -0.255 0.000 1.024 118 V CB -0.539 31.094 31.823 -0.316 0.000 0.648 118 V HN 0.231 nan 8.190 nan 0.000 0.447 119 V N -0.602 119.222 119.914 -0.149 0.000 2.282 119 V HA -0.345 3.633 4.120 -0.237 0.000 0.249 119 V C 2.232 178.317 176.094 -0.015 0.000 1.057 119 V CA 2.761 65.035 62.300 -0.043 0.000 1.032 119 V CB -0.813 31.012 31.823 0.004 0.000 0.645 119 V HN 0.703 nan 8.190 nan 0.000 0.447 120 Y N 0.420 120.616 120.300 -0.173 0.000 2.114 120 Y HA -0.234 4.173 4.550 -0.239 0.000 0.284 120 Y C 2.221 178.097 175.900 -0.041 0.000 1.143 120 Y CA 1.809 59.800 58.100 -0.181 0.000 1.135 120 Y CB -0.403 37.718 38.460 -0.565 0.000 0.980 120 Y HN 0.148 nan 8.280 nan 0.000 0.499 121 L N -0.586 120.574 121.223 -0.105 0.000 1.989 121 L HA -0.307 3.891 4.340 -0.237 0.000 0.211 121 L C 2.535 179.487 176.870 0.136 0.000 1.071 121 L CA 2.050 56.879 54.840 -0.018 0.000 0.749 121 L CB -0.986 41.203 42.059 0.217 0.000 0.890 121 L HN 0.385 nan 8.230 nan 0.000 0.431 122 H N -0.880 118.259 119.070 0.115 0.000 2.387 122 H HA -0.130 4.283 4.556 -0.238 0.000 0.299 122 H C 2.277 177.678 175.328 0.122 0.000 1.099 122 H CA 0.516 56.734 56.048 0.284 0.000 1.315 122 H CB -0.118 29.783 29.762 0.232 0.000 1.380 122 H HN 0.439 nan 8.280 nan 0.000 0.513 123 G N 0.878 109.733 108.800 0.092 0.000 2.432 123 G HA2 -0.222 3.595 3.960 -0.237 0.000 0.219 123 G HA3 -0.222 3.595 3.960 -0.237 0.000 0.219 123 G C 1.396 176.218 174.900 -0.130 0.000 1.135 123 G CA 0.488 45.572 45.100 -0.027 0.000 0.767 123 G HN 0.288 nan 8.290 nan 0.000 0.550 124 I N 0.899 121.334 120.570 -0.225 0.000 3.861 124 I HA 0.342 4.369 4.170 -0.237 0.000 0.329 124 I C 1.690 177.682 176.117 -0.208 0.000 1.321 124 I CA -0.369 60.790 61.300 -0.235 0.000 1.126 124 I CB -0.446 37.362 38.000 -0.321 0.000 1.018 124 I HN 0.286 nan 8.210 nan 0.000 0.407 125 G N 1.698 110.340 108.800 -0.263 0.000 2.147 125 G HA2 -0.230 3.588 3.960 -0.237 0.000 0.244 125 G HA3 -0.230 3.588 3.960 -0.237 0.000 0.244 125 G C 0.434 175.090 174.900 -0.406 0.000 1.005 125 G CA 0.425 45.134 45.100 -0.651 0.000 0.713 125 G HN 0.636 nan 8.290 nan 0.000 0.515 126 I N -1.484 119.144 120.570 0.095 0.000 2.377 126 I HA 0.796 4.824 4.170 -0.237 0.000 0.293 126 I C -0.098 176.390 176.117 0.620 0.000 0.987 126 I CA -0.704 60.782 61.300 0.311 0.000 1.185 126 I CB 2.189 40.294 38.000 0.175 0.000 1.341 126 I HN 0.066 nan 8.210 nan 0.000 0.455 127 T N 3.496 118.379 114.554 0.548 0.000 2.824 127 T HA 0.229 4.437 4.350 -0.237 0.000 0.280 127 T C 0.706 175.606 174.700 0.333 0.000 0.995 127 T CA -0.300 62.038 62.100 0.397 0.000 1.009 127 T CB 0.919 69.876 68.868 0.149 0.000 0.955 127 T HN 0.757 nan 8.240 nan 0.000 0.452 128 H N 4.770 123.969 119.070 0.216 0.000 2.372 128 H HA 0.087 4.500 4.556 -0.238 0.000 0.301 128 H C 1.226 176.574 175.328 0.034 0.000 1.065 128 H CA 1.803 57.901 56.048 0.084 0.000 1.364 128 H CB 0.203 29.943 29.762 -0.036 0.000 1.406 128 H HN 0.835 nan 8.280 nan 0.000 0.521 129 R N -0.576 120.056 120.500 0.220 0.000 3.922 129 R HA -0.179 4.019 4.340 -0.237 0.000 0.447 129 R C -0.468 175.920 176.300 0.146 0.000 1.035 129 R CA 1.229 57.414 56.100 0.142 0.000 1.289 129 R CB -1.689 28.657 30.300 0.076 0.000 1.906 129 R HN 0.339 nan 8.270 nan 0.000 0.540 130 D N 0.312 120.898 120.400 0.310 0.000 3.007 130 D HA 0.289 4.786 4.640 -0.237 0.000 0.363 130 D C -0.379 175.996 176.300 0.125 0.000 1.474 130 D CA -0.275 53.833 54.000 0.181 0.000 0.767 130 D CB 0.283 41.115 40.800 0.055 0.000 1.227 130 D HN 0.155 nan 8.370 nan 0.000 0.471 131 I N 2.098 122.667 120.570 -0.002 0.000 2.598 131 I HA 0.128 4.155 4.170 -0.237 0.000 0.284 131 I C 0.504 176.425 176.117 -0.327 0.000 1.140 131 I CA 0.625 61.767 61.300 -0.263 0.000 1.420 131 I CB 0.255 38.137 38.000 -0.196 0.000 1.387 131 I HN 0.071 nan 8.210 nan 0.000 0.553 132 K N 4.909 125.057 120.400 -0.419 0.000 2.685 132 K HA 0.376 4.554 4.320 -0.237 0.000 0.290 132 K C -2.901 173.511 176.600 -0.315 0.000 1.018 132 K CA -1.388 54.501 56.287 -0.664 0.000 0.860 132 K CB 0.962 32.716 32.500 -1.244 0.000 1.498 132 K HN -0.081 nan 8.250 nan 0.000 0.390 133 P HA -0.164 nan 4.420 nan 0.000 0.219 133 P C 0.192 177.495 177.300 0.005 0.000 1.146 133 P CA 1.346 64.438 63.100 -0.014 0.000 0.808 133 P CB 0.138 31.914 31.700 0.128 0.000 0.779 134 E N -1.119 119.057 120.200 -0.040 0.000 2.268 134 E HA -0.095 4.113 4.350 -0.237 0.000 0.195 134 E C 1.060 177.595 176.600 -0.109 0.000 0.995 134 E CA 0.792 57.126 56.400 -0.110 0.000 0.836 134 E CB -0.617 28.964 29.700 -0.199 0.000 0.763 134 E HN 0.240 nan 8.360 nan 0.000 0.491 135 N N -0.062 118.560 118.700 -0.131 0.000 2.238 135 N HA 0.149 4.746 4.740 -0.237 0.000 0.222 135 N C -0.815 174.608 175.510 -0.144 0.000 1.133 135 N CA 0.137 53.113 53.050 -0.124 0.000 0.854 135 N CB 0.646 39.058 38.487 -0.124 0.000 1.041 135 N HN 0.099 nan 8.380 nan 0.000 0.510 136 L N 1.464 122.608 121.223 -0.132 0.000 2.345 136 L HA 0.469 4.667 4.340 -0.237 0.000 0.274 136 L C -0.328 176.470 176.870 -0.120 0.000 0.999 136 L CA -0.399 54.360 54.840 -0.134 0.000 0.849 136 L CB 1.439 43.404 42.059 -0.157 0.000 1.220 136 L HN -0.231 nan 8.230 nan 0.000 0.422 137 L N 3.337 124.508 121.223 -0.088 0.000 2.400 137 L HA 0.584 4.781 4.340 -0.237 0.000 0.264 137 L C -0.705 176.112 176.870 -0.089 0.000 1.061 137 L CA -1.027 53.763 54.840 -0.082 0.000 0.799 137 L CB 1.384 43.412 42.059 -0.052 0.000 1.240 137 L HN 0.285 nan 8.230 nan 0.000 0.461 138 L N 0.984 122.154 121.223 -0.089 0.000 2.365 138 L HA 0.370 4.567 4.340 -0.237 0.000 0.273 138 L C -0.267 176.569 176.870 -0.057 0.000 1.000 138 L CA -0.594 54.212 54.840 -0.057 0.000 0.819 138 L CB 1.389 43.414 42.059 -0.056 0.000 1.284 138 L HN 0.616 nan 8.230 nan 0.000 0.418 139 D N 2.244 122.631 120.400 -0.022 0.000 2.425 139 D HA 0.049 4.547 4.640 -0.237 0.000 0.274 139 D C 0.941 177.225 176.300 -0.026 0.000 1.242 139 D CA -0.153 53.822 54.000 -0.041 0.000 1.060 139 D CB 0.510 41.307 40.800 -0.005 0.000 1.112 139 D HN 0.527 nan 8.370 nan 0.000 0.561 140 E N 0.073 120.264 120.200 -0.016 0.000 2.204 140 E HA -0.223 3.984 4.350 -0.237 0.000 0.195 140 E C 1.157 177.772 176.600 0.025 0.000 0.990 140 E CA 0.981 57.385 56.400 0.007 0.000 0.821 140 E CB -0.439 29.276 29.700 0.025 0.000 0.750 140 E HN 0.516 nan 8.360 nan 0.000 0.477 141 R N 0.764 121.282 120.500 0.031 0.000 2.515 141 R HA 0.077 4.275 4.340 -0.237 0.000 0.294 141 R C -0.478 175.858 176.300 0.060 0.000 1.021 141 R CA 0.174 56.297 56.100 0.037 0.000 1.081 141 R CB 0.190 30.508 30.300 0.029 0.000 1.263 141 R HN -0.073 nan 8.270 nan 0.000 0.557 142 D N 0.432 120.883 120.400 0.084 0.000 2.945 142 D HA -0.177 4.320 4.640 -0.237 0.000 0.225 142 D C -0.977 175.463 176.300 0.233 0.000 1.158 142 D CA 1.043 55.148 54.000 0.175 0.000 0.805 142 D CB -1.444 39.477 40.800 0.201 0.000 1.098 142 D HN 0.388 nan 8.370 nan 0.000 0.426 143 N N 0.202 118.983 118.700 0.135 0.000 2.488 143 N HA 0.356 4.953 4.740 -0.237 0.000 0.274 143 N C 0.247 175.831 175.510 0.123 0.000 1.111 143 N CA -0.451 52.678 53.050 0.131 0.000 0.974 143 N CB 1.174 39.704 38.487 0.070 0.000 1.089 143 N HN 0.222 nan 8.380 nan 0.000 0.465 144 L N 2.388 123.705 121.223 0.157 0.000 2.371 144 L HA 0.327 4.525 4.340 -0.237 0.000 0.272 144 L C -0.644 176.259 176.870 0.054 0.000 1.124 144 L CA -0.186 54.697 54.840 0.072 0.000 0.816 144 L CB 0.297 42.412 42.059 0.094 0.000 1.129 144 L HN 0.422 nan 8.230 nan 0.000 0.448 145 K N 6.758 127.169 120.400 0.019 0.000 2.471 145 K HA 0.429 4.607 4.320 -0.237 0.000 0.252 145 K C -1.046 175.568 176.600 0.023 0.000 0.938 145 K CA -0.611 55.702 56.287 0.043 0.000 0.796 145 K CB 2.330 34.856 32.500 0.043 0.000 1.161 145 K HN 0.573 nan 8.250 nan 0.000 0.425 146 I N 1.532 122.134 120.570 0.054 0.000 2.496 146 I HA 0.046 4.074 4.170 -0.237 0.000 0.285 146 I C 0.647 176.808 176.117 0.073 0.000 1.080 146 I CA 0.316 61.614 61.300 -0.004 0.000 1.404 146 I CB 1.044 39.053 38.000 0.015 0.000 1.403 146 I HN 0.464 nan 8.210 nan 0.000 0.539 147 S N 3.956 119.634 115.700 -0.037 0.000 2.634 147 S HA 0.407 4.735 4.470 -0.237 0.000 0.296 147 S C -0.981 173.569 174.600 -0.084 0.000 1.104 147 S CA -0.373 57.837 58.200 0.018 0.000 0.920 147 S CB 1.131 64.346 63.200 0.026 0.000 1.111 147 S HN 0.772 nan 8.310 nan 0.000 0.493 148 D N 0.832 121.207 120.400 -0.042 0.000 4.520 148 D HA -0.164 4.334 4.640 -0.237 0.000 0.245 148 D C -0.878 175.177 176.300 -0.409 0.000 1.068 148 D CA 0.420 54.359 54.000 -0.103 0.000 1.211 148 D CB -1.192 39.560 40.800 -0.080 0.000 0.818 148 D HN 0.427 nan 8.370 nan 0.000 0.392 149 F N 1.198 121.096 119.950 -0.087 0.000 2.713 149 F HA 0.367 4.751 4.527 -0.237 0.000 0.294 149 F C 2.191 177.896 175.800 -0.159 0.000 1.152 149 F CA 0.176 58.076 58.000 -0.165 0.000 1.385 149 F CB 0.590 39.533 39.000 -0.095 0.000 0.981 149 F HN 0.388 nan 8.300 nan 0.000 0.514 150 G N 0.138 108.892 108.800 -0.077 0.000 2.432 150 G HA2 -0.158 3.660 3.960 -0.237 0.000 0.219 150 G HA3 -0.158 3.660 3.960 -0.237 0.000 0.219 150 G C 1.445 176.298 174.900 -0.078 0.000 1.135 150 G CA 0.604 45.667 45.100 -0.062 0.000 0.767 150 G HN 0.399 nan 8.290 nan 0.000 0.550 151 L N 0.403 121.540 121.223 -0.144 0.000 2.640 151 L HA 0.389 4.587 4.340 -0.237 0.000 0.230 151 L C 1.619 178.438 176.870 -0.085 0.000 1.123 151 L CA -0.409 54.367 54.840 -0.107 0.000 0.900 151 L CB 0.054 42.046 42.059 -0.112 0.000 1.146 151 L HN 0.207 nan 8.230 nan 0.000 0.484 152 A N 0.109 122.875 122.820 -0.090 0.000 2.406 152 A HA 0.443 4.621 4.320 -0.237 0.000 0.243 152 A C 0.217 177.843 177.584 0.070 0.000 1.082 152 A CA 0.527 52.581 52.037 0.028 0.000 0.786 152 A CB 0.630 19.761 19.000 0.219 0.000 1.029 152 A HN 0.127 nan 8.150 nan 0.000 0.495 153 T N -0.561 114.065 114.554 0.119 0.000 2.821 153 T HA 0.450 4.657 4.350 -0.237 0.000 0.306 153 T C -1.244 173.543 174.700 0.146 0.000 1.313 153 T CA -0.408 61.751 62.100 0.098 0.000 1.012 153 T CB 1.087 69.996 68.868 0.068 0.000 1.298 153 T HN 0.703 nan 8.240 nan 0.000 0.502 154 V N 4.800 124.762 119.914 0.080 0.000 2.432 154 V HA 0.335 4.313 4.120 -0.237 0.000 0.271 154 V C 0.722 176.870 176.094 0.091 0.000 1.046 154 V CA -0.058 62.273 62.300 0.052 0.000 0.945 154 V CB 0.375 32.192 31.823 -0.011 0.000 0.992 154 V HN 0.856 nan 8.190 nan 0.000 0.471 155 F N 2.920 122.886 119.950 0.027 0.000 2.720 155 F HA 0.516 4.900 4.527 -0.238 0.000 0.301 155 F C 0.690 176.506 175.800 0.026 0.000 1.103 155 F CA -0.391 57.615 58.000 0.011 0.000 1.291 155 F CB 0.273 39.273 39.000 -0.001 0.000 1.086 155 F HN 0.333 nan 8.300 nan 0.000 0.592 156 R N 0.598 120.751 120.500 -0.579 0.000 2.533 156 R HA 0.391 4.589 4.340 -0.237 0.000 0.288 156 R C -2.499 173.714 176.300 -0.146 0.000 1.039 156 R CA -0.640 55.229 56.100 -0.386 0.000 0.909 156 R CB 1.787 31.716 30.300 -0.619 0.000 1.195 156 R HN 0.234 nan 8.270 nan 0.000 0.438 157 Y N 3.454 123.649 120.300 -0.175 0.000 2.441 157 Y HA 0.208 4.615 4.550 -0.239 0.000 0.334 157 Y C -0.352 175.495 175.900 -0.088 0.000 1.061 157 Y CA -0.565 57.460 58.100 -0.125 0.000 1.032 157 Y CB 1.672 40.075 38.460 -0.095 0.000 1.266 157 Y HN 0.952 nan 8.280 nan 0.000 0.441 158 N N 4.200 122.612 118.700 -0.480 0.000 2.735 158 N HA -0.331 4.266 4.740 -0.237 0.000 0.248 158 N C -0.043 175.384 175.510 -0.137 0.000 1.083 158 N CA 0.925 53.802 53.050 -0.288 0.000 0.703 158 N CB -0.736 37.656 38.487 -0.158 0.000 1.005 158 N HN 0.764 nan 8.380 nan 0.000 0.550 159 N N -0.983 117.635 118.700 -0.137 0.000 2.828 159 N HA -0.201 4.397 4.740 -0.237 0.000 0.248 159 N C -1.228 174.258 175.510 -0.040 0.000 1.044 159 N CA 1.177 54.177 53.050 -0.083 0.000 0.851 159 N CB -0.182 38.265 38.487 -0.067 0.000 1.136 159 N HN 0.330 nan 8.380 nan 0.000 0.572 160 R N 1.274 121.761 120.500 -0.022 0.000 2.387 160 R HA 0.263 4.461 4.340 -0.237 0.000 0.314 160 R C -0.350 175.964 176.300 0.022 0.000 0.958 160 R CA -0.464 55.643 56.100 0.011 0.000 0.846 160 R CB 1.184 31.499 30.300 0.025 0.000 1.147 160 R HN 0.383 nan 8.270 nan 0.000 0.447 161 E N 2.774 123.005 120.200 0.052 0.000 2.331 161 E HA 0.107 4.315 4.350 -0.237 0.000 0.272 161 E C -0.592 176.059 176.600 0.084 0.000 1.036 161 E CA -0.380 56.083 56.400 0.103 0.000 0.864 161 E CB 1.016 30.833 29.700 0.195 0.000 1.035 161 E HN 0.302 nan 8.360 nan 0.000 0.408 162 R N 5.156 125.712 120.500 0.095 0.000 2.338 162 R HA 0.311 4.509 4.340 -0.237 0.000 0.317 162 R C -0.682 175.626 176.300 0.013 0.000 0.968 162 R CA -0.613 55.508 56.100 0.035 0.000 0.849 162 R CB 0.672 30.985 30.300 0.022 0.000 1.128 162 R HN 0.524 nan 8.270 nan 0.000 0.448 163 L N 5.084 126.253 121.223 -0.090 0.000 2.439 163 L HA 0.255 4.452 4.340 -0.237 0.000 0.269 163 L C 0.151 176.862 176.870 -0.265 0.000 1.179 163 L CA -0.376 54.336 54.840 -0.215 0.000 0.828 163 L CB 0.610 42.494 42.059 -0.292 0.000 1.106 163 L HN 0.492 nan 8.230 nan 0.000 0.467 164 L N 2.547 123.511 121.223 -0.431 0.000 2.375 164 L HA 0.363 4.561 4.340 -0.237 0.000 0.268 164 L C 0.826 177.142 176.870 -0.923 0.000 1.058 164 L CA -0.347 54.174 54.840 -0.531 0.000 0.803 164 L CB 1.096 42.915 42.059 -0.400 0.000 1.212 164 L HN 0.821 nan 8.230 nan 0.000 0.451 165 N N -0.112 118.249 118.700 -0.563 0.000 2.028 165 N HA -0.019 4.578 4.740 -0.237 0.000 0.230 165 N C 0.157 175.632 175.510 -0.059 0.000 1.354 165 N CA -0.410 52.399 53.050 -0.403 0.000 0.855 165 N CB 0.832 39.181 38.487 -0.229 0.000 1.111 165 N HN 0.440 nan 8.380 nan 0.000 0.480 166 K N 1.713 122.104 120.400 -0.014 0.000 2.412 166 K HA 0.161 4.338 4.320 -0.237 0.000 0.281 166 K C -0.219 176.488 176.600 0.179 0.000 1.027 166 K CA -0.128 56.198 56.287 0.066 0.000 0.989 166 K CB 0.800 33.320 32.500 0.034 0.000 0.935 166 K HN 0.074 nan 8.250 nan 0.000 0.475 167 M N 4.743 124.419 119.600 0.127 0.000 2.143 167 M HA 0.147 4.484 4.480 -0.237 0.000 0.348 167 M C -0.891 175.446 176.300 0.062 0.000 1.375 167 M CA -0.370 54.992 55.300 0.103 0.000 1.124 167 M CB 0.434 33.065 32.600 0.051 0.000 1.669 167 M HN 0.647 nan 8.290 nan 0.000 0.469 168 C N 2.067 121.404 119.300 0.061 0.000 3.171 168 C HA 0.976 5.293 4.460 -0.237 0.000 0.308 168 C C 0.519 175.530 174.990 0.034 0.000 1.334 168 C CA -0.192 58.852 59.018 0.042 0.000 1.473 168 C CB 1.509 29.280 27.740 0.052 0.000 1.866 168 C HN 1.090 nan 8.230 nan 0.000 0.465 169 G N 1.184 110.003 108.800 0.032 0.000 2.342 169 G HA2 0.264 4.081 3.960 -0.237 0.000 0.220 169 G HA3 0.264 4.081 3.960 -0.237 0.000 0.220 169 G C -1.008 173.929 174.900 0.062 0.000 1.243 169 G CA -0.108 45.023 45.100 0.052 0.000 1.083 169 G HN 0.867 nan 8.290 nan 0.000 0.500 170 T N 1.270 115.895 114.554 0.119 0.000 2.937 170 T HA 0.516 4.723 4.350 -0.237 0.000 0.297 170 T C 1.706 176.532 174.700 0.209 0.000 0.991 170 T CA -0.174 62.024 62.100 0.164 0.000 0.990 170 T CB 1.598 70.588 68.868 0.203 0.000 0.991 170 T HN 0.658 nan 8.240 nan 0.000 0.440 171 L N 3.304 124.601 121.223 0.123 0.000 2.011 171 L HA -0.173 4.025 4.340 -0.237 0.000 0.225 171 L C -0.575 176.359 176.870 0.106 0.000 1.084 171 L CA 2.062 56.953 54.840 0.085 0.000 0.791 171 L CB -1.189 40.899 42.059 0.048 0.000 0.898 171 L HN 0.479 nan 8.230 nan 0.000 0.440 172 P HA -0.167 nan 4.420 nan 0.000 0.222 172 P C 0.818 178.017 177.300 -0.168 0.000 1.147 172 P CA 1.494 64.540 63.100 -0.090 0.000 0.790 172 P CB -0.048 31.442 31.700 -0.351 0.000 0.780 173 Y N -2.133 118.270 120.300 0.172 0.000 2.497 173 Y HA 0.135 4.543 4.550 -0.235 0.000 0.265 173 Y C 1.359 177.453 175.900 0.323 0.000 1.111 173 Y CA -0.227 58.010 58.100 0.228 0.000 1.288 173 Y CB -0.342 38.198 38.460 0.133 0.000 1.082 173 Y HN -0.272 nan 8.280 nan 0.000 0.536 174 V N 1.360 121.446 119.914 0.287 0.000 2.715 174 V HA 0.457 4.435 4.120 -0.237 0.000 0.299 174 V C 0.423 176.345 176.094 -0.287 0.000 1.054 174 V CA -0.859 61.472 62.300 0.052 0.000 1.077 174 V CB 0.612 32.413 31.823 -0.035 0.000 0.972 174 V HN 0.247 nan 8.190 nan 0.000 0.484 175 A N 8.379 130.846 122.820 -0.587 0.000 2.407 175 A HA 0.487 4.665 4.320 -0.237 0.000 0.248 175 A C -1.214 175.786 177.584 -0.973 0.000 1.082 175 A CA -0.915 50.347 52.037 -1.291 0.000 0.785 175 A CB 0.115 18.682 19.000 -0.722 0.000 1.020 175 A HN 0.761 nan 8.150 nan 0.000 0.489 176 P HA -0.164 nan 4.420 nan 0.000 0.221 176 P C 1.004 178.030 177.300 -0.457 0.000 1.150 176 P CA 1.301 63.986 63.100 -0.691 0.000 0.800 176 P CB 0.097 31.426 31.700 -0.618 0.000 0.787 177 E N 0.549 120.485 120.200 -0.439 0.000 2.204 177 E HA -0.149 4.058 4.350 -0.237 0.000 0.195 177 E C 1.912 178.264 176.600 -0.414 0.000 0.990 177 E CA 0.703 56.919 56.400 -0.307 0.000 0.821 177 E CB -1.291 28.291 29.700 -0.198 0.000 0.750 177 E HN 0.206 nan 8.360 nan 0.000 0.477 178 L N 0.903 121.728 121.223 -0.663 0.000 2.275 178 L HA -0.018 4.179 4.340 -0.237 0.000 0.215 178 L C 2.106 178.783 176.870 -0.322 0.000 1.119 178 L CA 1.013 55.387 54.840 -0.777 0.000 0.790 178 L CB -0.350 41.211 42.059 -0.830 0.000 0.919 178 L HN 0.171 nan 8.230 nan 0.000 0.443 179 L N -0.220 120.835 121.223 -0.279 0.000 2.375 179 L HA -0.079 4.119 4.340 -0.237 0.000 0.215 179 L C 2.372 179.172 176.870 -0.117 0.000 1.108 179 L CA 0.600 55.335 54.840 -0.174 0.000 0.830 179 L CB -0.187 41.753 42.059 -0.197 0.000 0.959 179 L HN 0.314 nan 8.230 nan 0.000 0.457 180 K N -0.287 120.040 120.400 -0.122 0.000 2.367 180 K HA 0.202 4.380 4.320 -0.237 0.000 0.195 180 K C 0.413 177.002 176.600 -0.019 0.000 1.060 180 K CA -0.188 56.059 56.287 -0.067 0.000 1.022 180 K CB 0.569 33.024 32.500 -0.074 0.000 0.894 180 K HN 0.116 nan 8.250 nan 0.000 0.540 181 R N 1.240 121.748 120.500 0.013 0.000 2.740 181 R HA 0.326 4.523 4.340 -0.237 0.000 0.282 181 R C 0.325 176.711 176.300 0.142 0.000 0.969 181 R CA -0.699 55.447 56.100 0.076 0.000 0.918 181 R CB 1.924 32.287 30.300 0.104 0.000 1.175 181 R HN -0.017 nan 8.270 nan 0.000 0.464 182 R N 0.977 121.525 120.500 0.081 0.000 2.075 182 R HA -0.059 4.139 4.340 -0.237 0.000 0.232 182 R C -0.137 176.168 176.300 0.008 0.000 1.126 182 R CA 1.518 57.649 56.100 0.051 0.000 0.963 182 R CB 0.443 30.743 30.300 0.001 0.000 0.858 182 R HN 0.607 nan 8.270 nan 0.000 0.435 183 E N -1.064 119.115 120.200 -0.036 0.000 2.312 183 E HA 0.363 4.571 4.350 -0.237 0.000 0.267 183 E C -1.423 175.091 176.600 -0.143 0.000 0.894 183 E CA -0.816 55.422 56.400 -0.271 0.000 0.773 183 E CB 1.983 31.544 29.700 -0.233 0.000 1.241 183 E HN 0.080 nan 8.360 nan 0.000 0.432 184 F N -2.139 117.741 119.950 -0.118 0.000 2.703 184 F HA 0.363 4.748 4.527 -0.238 0.000 0.308 184 F C -0.541 175.169 175.800 -0.150 0.000 1.126 184 F CA -1.251 56.681 58.000 -0.115 0.000 0.959 184 F CB 0.618 39.582 39.000 -0.061 0.000 1.297 184 F HN 0.302 nan 8.300 nan 0.000 0.441 185 H N 1.365 120.519 119.070 0.140 0.000 2.815 185 H HA 0.359 4.773 4.556 -0.238 0.000 0.350 185 H C 0.793 176.144 175.328 0.038 0.000 1.080 185 H CA 0.752 56.825 56.048 0.042 0.000 1.433 185 H CB 1.853 31.627 29.762 0.020 0.000 1.432 185 H HN 0.959 nan 8.280 nan 0.000 0.592 186 A N 3.892 126.692 122.820 -0.033 0.000 1.873 186 A HA -0.158 4.019 4.320 -0.237 0.000 0.215 186 A C 2.161 179.552 177.584 -0.322 0.000 1.186 186 A CA 1.447 53.351 52.037 -0.221 0.000 0.616 186 A CB -0.295 18.336 19.000 -0.616 0.000 0.823 186 A HN 0.821 nan 8.150 nan 0.000 0.442 187 E N -0.419 119.457 120.200 -0.540 0.000 2.058 187 E HA -0.161 4.046 4.350 -0.237 0.000 0.194 187 E C -0.616 175.961 176.600 -0.039 0.000 0.997 187 E CA 1.579 57.691 56.400 -0.480 0.000 0.801 187 E CB -0.937 28.459 29.700 -0.507 0.000 0.746 187 E HN 0.471 nan 8.360 nan 0.000 0.450 188 P HA -0.112 nan 4.420 nan 0.000 0.222 188 P C 1.266 178.668 177.300 0.171 0.000 1.147 188 P CA 0.816 63.990 63.100 0.123 0.000 0.790 188 P CB 0.147 31.917 31.700 0.117 0.000 0.780 189 V N 0.233 120.214 119.914 0.111 0.000 2.307 189 V HA -0.222 3.756 4.120 -0.237 0.000 0.245 189 V C 1.975 178.191 176.094 0.203 0.000 1.045 189 V CA 2.065 64.427 62.300 0.103 0.000 1.024 189 V CB -1.095 30.743 31.823 0.024 0.000 0.651 189 V HN 0.102 nan 8.190 nan 0.000 0.449 190 D N -0.032 120.486 120.400 0.198 0.000 2.144 190 D HA -0.114 4.384 4.640 -0.237 0.000 0.200 190 D C 2.181 178.621 176.300 0.232 0.000 0.978 190 D CA 1.081 55.219 54.000 0.230 0.000 0.833 190 D CB -0.204 40.787 40.800 0.318 0.000 0.961 190 D HN 0.289 nan 8.370 nan 0.000 0.470 191 V N 0.915 120.983 119.914 0.256 0.000 2.295 191 V HA -0.210 3.768 4.120 -0.237 0.000 0.246 191 V C 2.200 178.464 176.094 0.283 0.000 1.049 191 V CA 1.381 63.826 62.300 0.242 0.000 1.024 191 V CB -0.457 31.504 31.823 0.229 0.000 0.648 191 V HN 0.399 nan 8.190 nan 0.000 0.447 192 W N 1.702 123.088 121.300 0.143 0.000 2.333 192 W HA -0.268 4.249 4.660 -0.238 0.000 0.316 192 W C 2.827 179.446 176.519 0.167 0.000 1.215 192 W CA 2.839 60.276 57.345 0.153 0.000 1.278 192 W CB -0.740 28.795 29.460 0.126 0.000 1.154 192 W HN 0.510 nan 8.180 nan 0.000 0.486 193 S N 0.176 116.154 115.700 0.463 0.000 2.383 193 S HA -0.239 4.089 4.470 -0.237 0.000 0.229 193 S C 2.031 176.769 174.600 0.230 0.000 1.030 193 S CA 1.608 60.033 58.200 0.375 0.000 1.002 193 S CB -1.351 62.040 63.200 0.317 0.000 0.829 193 S HN 0.288 nan 8.310 nan 0.000 0.467 194 C N 1.989 121.405 119.300 0.194 0.000 2.425 194 C HA 0.093 4.411 4.460 -0.237 0.000 0.277 194 C C 3.081 178.230 174.990 0.266 0.000 1.280 194 C CA 0.459 59.606 59.018 0.216 0.000 1.744 194 C CB -1.939 25.918 27.740 0.195 0.000 1.989 194 C HN 0.784 nan 8.230 nan 0.000 0.491 195 G N 0.336 109.214 108.800 0.131 0.000 2.421 195 G HA2 -0.239 3.579 3.960 -0.237 0.000 0.216 195 G HA3 -0.239 3.579 3.960 -0.237 0.000 0.216 195 G C 1.485 176.294 174.900 -0.153 0.000 1.171 195 G CA 1.093 46.161 45.100 -0.053 0.000 0.775 195 G HN 0.521 nan 8.290 nan 0.000 0.543 196 I N 0.477 120.953 120.570 -0.156 0.000 2.252 196 I HA -0.104 3.923 4.170 -0.237 0.000 0.245 196 I C 2.674 178.768 176.117 -0.038 0.000 1.102 196 I CA 0.973 62.165 61.300 -0.180 0.000 1.385 196 I CB -0.094 37.825 38.000 -0.134 0.000 1.064 196 I HN 0.038 nan 8.210 nan 0.000 0.414 197 V N 0.623 120.615 119.914 0.131 0.000 2.332 197 V HA -0.270 3.708 4.120 -0.237 0.000 0.248 197 V C 2.463 178.591 176.094 0.056 0.000 1.055 197 V CA 1.987 64.370 62.300 0.138 0.000 1.038 197 V CB -0.890 31.018 31.823 0.141 0.000 0.651 197 V HN 0.542 nan 8.190 nan 0.000 0.450 198 L N 0.039 121.292 121.223 0.050 0.000 2.046 198 L HA -0.148 4.050 4.340 -0.237 0.000 0.208 198 L C 2.442 179.203 176.870 -0.182 0.000 1.077 198 L CA 2.486 57.283 54.840 -0.072 0.000 0.747 198 L CB -1.149 40.741 42.059 -0.281 0.000 0.896 198 L HN 0.360 nan 8.230 nan 0.000 0.432 199 T N 0.054 114.475 114.554 -0.221 0.000 2.684 199 T HA -0.206 4.002 4.350 -0.237 0.000 0.267 199 T C 1.924 176.445 174.700 -0.299 0.000 1.036 199 T CA 1.587 63.504 62.100 -0.305 0.000 1.148 199 T CB -0.647 67.974 68.868 -0.412 0.000 0.863 199 T HN 0.545 nan 8.240 nan 0.000 0.436 200 A N 1.561 124.238 122.820 -0.237 0.000 1.883 200 A HA -0.104 4.074 4.320 -0.237 0.000 0.217 200 A C 2.382 179.869 177.584 -0.162 0.000 1.186 200 A CA 1.737 53.653 52.037 -0.202 0.000 0.624 200 A CB -0.743 18.194 19.000 -0.106 0.000 0.822 200 A HN 0.465 nan 8.150 nan 0.000 0.444 201 M N -0.878 118.660 119.600 -0.102 0.000 2.159 201 M HA -0.099 4.239 4.480 -0.237 0.000 0.263 201 M C 1.859 178.110 176.300 -0.082 0.000 1.063 201 M CA 1.369 56.637 55.300 -0.054 0.000 1.110 201 M CB -0.428 32.197 32.600 0.041 0.000 1.374 201 M HN 0.365 nan 8.290 nan 0.000 0.411 202 L N -1.344 119.796 121.223 -0.139 0.000 2.446 202 L HA 0.082 4.280 4.340 -0.237 0.000 0.219 202 L C 2.085 178.851 176.870 -0.174 0.000 1.116 202 L CA 0.268 55.014 54.840 -0.156 0.000 0.844 202 L CB -0.254 41.673 42.059 -0.221 0.000 0.970 202 L HN 0.224 nan 8.230 nan 0.000 0.457 203 A N -1.204 121.486 122.820 -0.216 0.000 2.340 203 A HA 0.443 4.621 4.320 -0.237 0.000 0.213 203 A C 1.563 179.011 177.584 -0.226 0.000 1.299 203 A CA 0.569 52.460 52.037 -0.243 0.000 0.994 203 A CB 0.371 19.160 19.000 -0.351 0.000 1.132 203 A HN 0.311 nan 8.150 nan 0.000 0.519 204 G N 0.549 109.221 108.800 -0.214 0.000 2.198 204 G HA2 -0.225 3.592 3.960 -0.237 0.000 0.260 204 G HA3 -0.225 3.592 3.960 -0.237 0.000 0.260 204 G C -0.146 174.618 174.900 -0.226 0.000 1.025 204 G CA 0.993 45.970 45.100 -0.205 0.000 0.769 204 G HN 1.395 nan 8.290 nan 0.000 0.507 205 E N -1.175 118.862 120.200 -0.273 0.000 2.390 205 E HA 0.640 4.847 4.350 -0.237 0.000 0.280 205 E C -0.712 175.661 176.600 -0.378 0.000 0.992 205 E CA -1.362 54.865 56.400 -0.288 0.000 0.790 205 E CB 0.935 30.466 29.700 -0.281 0.000 1.248 205 E HN 0.196 nan 8.360 nan 0.000 0.447 206 L N 2.674 123.678 121.223 -0.365 0.000 2.334 206 L HA 0.354 4.551 4.340 -0.237 0.000 0.277 206 L C -1.344 175.172 176.870 -0.590 0.000 1.075 206 L CA -1.829 52.716 54.840 -0.492 0.000 0.804 206 L CB 1.168 42.969 42.059 -0.428 0.000 1.174 206 L HN 0.619 nan 8.230 nan 0.000 0.438 207 P HA -0.062 nan 4.420 nan 0.000 0.220 207 P C -0.815 176.224 177.300 -0.434 0.000 1.152 207 P CA 1.029 63.579 63.100 -0.917 0.000 0.812 207 P CB 0.175 30.978 31.700 -1.494 0.000 0.792 208 W N -2.296 118.958 121.300 -0.076 0.000 3.137 208 W HA 0.430 4.947 4.660 -0.237 0.000 0.324 208 W C 0.075 176.561 176.519 -0.055 0.000 1.253 208 W CA -0.861 56.477 57.345 -0.013 0.000 1.183 208 W CB -0.420 29.097 29.460 0.094 0.000 1.424 208 W HN -0.435 nan 8.180 nan 0.000 0.566 209 D N 0.567 121.103 120.400 0.226 0.000 2.178 209 D HA -0.093 4.404 4.640 -0.237 0.000 0.202 209 D C 0.353 176.746 176.300 0.155 0.000 0.974 209 D CA 1.676 55.749 54.000 0.121 0.000 0.841 209 D CB 0.331 41.182 40.800 0.085 0.000 0.953 209 D HN 0.541 nan 8.370 nan 0.000 0.478 210 Q N -1.635 118.302 119.800 0.227 0.000 2.594 210 Q HA 0.282 4.480 4.340 -0.237 0.000 0.278 210 Q C -3.082 172.807 176.000 -0.186 0.000 0.961 210 Q CA -1.491 54.371 55.803 0.098 0.000 0.844 210 Q CB 1.865 30.594 28.738 -0.015 0.000 1.475 210 Q HN -0.220 nan 8.270 nan 0.000 0.389 211 P HA 0.124 nan 4.420 nan 0.000 0.225 211 P C -0.919 175.707 177.300 -1.122 0.000 1.813 211 P CA 0.106 62.380 63.100 -1.377 0.000 1.013 211 P CB 0.031 31.086 31.700 -1.076 0.000 1.961 212 S N 0.724 116.051 115.700 -0.620 0.000 2.513 212 S HA 0.224 4.552 4.470 -0.237 0.000 0.299 212 S C 0.922 175.553 174.600 0.052 0.000 1.087 212 S CA -0.628 57.435 58.200 -0.228 0.000 1.012 212 S CB 1.530 64.651 63.200 -0.132 0.000 1.044 212 S HN 0.179 nan 8.310 nan 0.000 0.485 213 D N 1.919 122.391 120.400 0.119 0.000 2.265 213 D HA -0.106 4.392 4.640 -0.237 0.000 0.208 213 D C 1.887 178.233 176.300 0.077 0.000 0.977 213 D CA 1.360 55.439 54.000 0.132 0.000 0.871 213 D CB -0.128 40.715 40.800 0.071 0.000 0.925 213 D HN 0.614 nan 8.370 nan 0.000 0.485 214 S N -0.689 115.038 115.700 0.046 0.000 2.515 214 S HA -0.077 4.251 4.470 -0.237 0.000 0.231 214 S C 1.152 175.785 174.600 0.054 0.000 0.987 214 S CA -0.252 57.970 58.200 0.036 0.000 0.936 214 S CB -0.327 62.883 63.200 0.016 0.000 0.766 214 S HN 0.190 nan 8.310 nan 0.000 0.528 215 C N 2.735 122.081 119.300 0.077 0.000 2.281 215 C HA 0.461 4.778 4.460 -0.237 0.000 0.336 215 C C 1.789 176.869 174.990 0.149 0.000 1.217 215 C CA -0.629 58.456 59.018 0.111 0.000 1.730 215 C CB 0.109 27.916 27.740 0.113 0.000 2.338 215 C HN 0.671 nan 8.230 nan 0.000 0.521 216 Q N 2.971 122.847 119.800 0.128 0.000 2.112 216 Q HA -0.199 3.999 4.340 -0.237 0.000 0.206 216 Q C 1.692 177.799 176.000 0.178 0.000 0.987 216 Q CA 2.366 58.243 55.803 0.124 0.000 0.858 216 Q CB 0.032 28.830 28.738 0.100 0.000 0.905 216 Q HN 0.868 nan 8.270 nan 0.000 0.420 217 E N -1.227 119.121 120.200 0.247 0.000 2.110 217 E HA -0.171 4.036 4.350 -0.237 0.000 0.193 217 E C 1.601 178.508 176.600 0.512 0.000 0.988 217 E CA 1.274 57.897 56.400 0.371 0.000 0.804 217 E CB -0.447 29.500 29.700 0.410 0.000 0.745 217 E HN 0.485 nan 8.360 nan 0.000 0.458 218 Y N 1.010 121.450 120.300 0.233 0.000 2.163 218 Y HA -0.185 4.223 4.550 -0.237 0.000 0.288 218 Y C 2.250 178.169 175.900 0.033 0.000 1.136 218 Y CA 1.543 59.586 58.100 -0.094 0.000 1.147 218 Y CB -0.363 37.810 38.460 -0.479 0.000 0.987 218 Y HN -0.056 nan 8.280 nan 0.000 0.509 219 S N 0.242 115.923 115.700 -0.031 0.000 2.368 219 S HA -0.196 4.132 4.470 -0.237 0.000 0.225 219 S C 1.564 176.130 174.600 -0.058 0.000 1.030 219 S CA 1.420 59.560 58.200 -0.100 0.000 0.999 219 S CB -0.416 62.780 63.200 -0.007 0.000 0.844 219 S HN 0.517 nan 8.310 nan 0.000 0.459 220 D N 0.519 120.957 120.400 0.064 0.000 2.123 220 D HA -0.122 4.375 4.640 -0.237 0.000 0.196 220 D C 1.454 177.811 176.300 0.095 0.000 0.992 220 D CA 0.745 54.799 54.000 0.090 0.000 0.833 220 D CB -0.331 40.569 40.800 0.166 0.000 0.954 220 D HN 0.561 nan 8.370 nan 0.000 0.455 221 W N 1.945 123.239 121.300 -0.011 0.000 2.355 221 W HA -0.178 4.340 4.660 -0.237 0.000 0.309 221 W C 1.571 177.950 176.519 -0.232 0.000 1.206 221 W CA 0.977 58.251 57.345 -0.118 0.000 1.284 221 W CB -0.026 29.500 29.460 0.110 0.000 1.145 221 W HN -0.043 nan 8.180 nan 0.000 0.502 222 K N 0.368 120.538 120.400 -0.384 0.000 2.280 222 K HA -0.162 4.016 4.320 -0.237 0.000 0.202 222 K C 1.469 177.864 176.600 -0.343 0.000 1.047 222 K CA 1.376 57.381 56.287 -0.471 0.000 0.942 222 K CB -0.270 31.975 32.500 -0.424 0.000 0.739 222 K HN 0.317 nan 8.250 nan 0.000 0.457 223 E N 0.610 120.666 120.200 -0.240 0.000 2.489 223 E HA -0.026 4.182 4.350 -0.237 0.000 0.193 223 E C -0.460 176.032 176.600 -0.180 0.000 1.057 223 E CA -0.022 56.279 56.400 -0.165 0.000 0.866 223 E CB 0.247 29.899 29.700 -0.081 0.000 0.916 223 E HN 0.013 nan 8.360 nan 0.000 0.500 224 K N 0.205 120.429 120.400 -0.295 0.000 3.192 224 K HA -0.195 3.983 4.320 -0.237 0.000 0.278 224 K C -0.685 175.825 176.600 -0.150 0.000 1.164 224 K CA 0.601 56.717 56.287 -0.286 0.000 0.816 224 K CB -1.882 30.464 32.500 -0.257 0.000 1.256 224 K HN 0.064 nan 8.250 nan 0.000 0.497 225 K N 0.849 121.155 120.400 -0.157 0.000 2.480 225 K HA 0.059 4.237 4.320 -0.237 0.000 0.241 225 K C 0.920 177.293 176.600 -0.377 0.000 1.261 225 K CA 0.508 56.586 56.287 -0.348 0.000 1.193 225 K CB -0.062 32.220 32.500 -0.365 0.000 1.598 225 K HN 0.369 nan 8.250 nan 0.000 0.278 226 T N -2.454 112.024 114.554 -0.127 0.000 3.194 226 T HA -0.079 4.129 4.350 -0.237 0.000 0.251 226 T C 1.234 176.019 174.700 0.142 0.000 1.132 226 T CA 0.080 62.246 62.100 0.110 0.000 1.028 226 T CB -0.421 68.545 68.868 0.164 0.000 0.976 226 T HN 0.523 nan 8.240 nan 0.000 0.535 227 Y N 0.155 120.560 120.300 0.174 0.000 2.490 227 Y HA 0.586 4.994 4.550 -0.237 0.000 0.281 227 Y C 0.486 176.461 175.900 0.125 0.000 1.174 227 Y CA -1.418 56.755 58.100 0.122 0.000 1.295 227 Y CB -0.564 37.943 38.460 0.078 0.000 1.062 227 Y HN 0.150 nan 8.280 nan 0.000 0.522 228 L N 0.376 121.542 121.223 -0.095 0.000 2.400 228 L HA 0.253 4.451 4.340 -0.237 0.000 0.264 228 L C 1.183 178.059 176.870 0.010 0.000 1.061 228 L CA -0.768 54.068 54.840 -0.008 0.000 0.799 228 L CB 0.635 42.660 42.059 -0.057 0.000 1.240 228 L HN -0.001 nan 8.230 nan 0.000 0.461 229 N N 1.549 120.202 118.700 -0.077 0.000 2.073 229 N HA -0.169 4.428 4.740 -0.237 0.000 0.199 229 N C -1.148 174.108 175.510 -0.423 0.000 1.023 229 N CA 2.079 55.008 53.050 -0.201 0.000 0.880 229 N CB -0.817 37.571 38.487 -0.165 0.000 1.052 229 N HN 0.485 nan 8.380 nan 0.000 0.449 230 P HA 0.031 nan 4.420 nan 0.000 0.234 230 P C 0.984 177.904 177.300 -0.632 0.000 1.175 230 P CA 0.672 63.306 63.100 -0.777 0.000 0.801 230 P CB -0.327 30.724 31.700 -1.083 0.000 0.891 231 W N 3.121 124.341 121.300 -0.133 0.000 2.338 231 W HA -0.151 4.366 4.660 -0.238 0.000 0.304 231 W C 2.288 178.773 176.519 -0.057 0.000 1.212 231 W CA 1.094 58.385 57.345 -0.091 0.000 1.264 231 W CB -1.218 28.251 29.460 0.014 0.000 1.142 231 W HN 0.027 nan 8.180 nan 0.000 0.512 232 K N 1.069 121.532 120.400 0.106 0.000 2.280 232 K HA -0.059 4.119 4.320 -0.237 0.000 0.202 232 K C 1.429 178.041 176.600 0.020 0.000 1.047 232 K CA 1.337 57.674 56.287 0.084 0.000 0.942 232 K CB -0.473 32.075 32.500 0.080 0.000 0.739 232 K HN 0.164 nan 8.250 nan 0.000 0.457 233 K N 0.740 121.114 120.400 -0.044 0.000 2.459 233 K HA 0.120 4.298 4.320 -0.237 0.000 0.193 233 K C 1.441 177.999 176.600 -0.070 0.000 1.030 233 K CA 0.208 56.454 56.287 -0.069 0.000 1.026 233 K CB -0.051 32.376 32.500 -0.121 0.000 0.809 233 K HN 0.169 nan 8.250 nan 0.000 0.504 234 I N 0.703 121.241 120.570 -0.054 0.000 4.591 234 I HA -0.104 3.923 4.170 -0.237 0.000 0.141 234 I C 0.308 176.379 176.117 -0.076 0.000 0.985 234 I CA 0.557 61.805 61.300 -0.087 0.000 1.386 234 I CB 0.108 38.051 38.000 -0.096 0.000 1.243 234 I HN 0.067 nan 8.210 nan 0.000 0.449 235 D N -1.816 118.536 120.400 -0.079 0.000 2.722 235 D HA 0.067 4.564 4.640 -0.237 0.000 0.231 235 D C 0.450 176.722 176.300 -0.046 0.000 1.218 235 D CA 0.175 54.149 54.000 -0.044 0.000 0.753 235 D CB 1.037 41.816 40.800 -0.035 0.000 1.471 235 D HN 0.350 nan 8.370 nan 0.000 0.455 236 S N 1.804 117.507 115.700 0.006 0.000 2.387 236 S HA -0.212 4.115 4.470 -0.237 0.000 0.230 236 S C 2.051 176.661 174.600 0.017 0.000 1.035 236 S CA 1.422 59.638 58.200 0.028 0.000 1.014 236 S CB -0.593 62.635 63.200 0.047 0.000 0.836 236 S HN 0.601 nan 8.310 nan 0.000 0.466 237 A N 3.506 126.339 122.820 0.022 0.000 1.845 237 A HA 0.062 4.240 4.320 -0.237 0.000 0.215 237 A C 0.528 178.054 177.584 -0.096 0.000 1.195 237 A CA 1.487 53.570 52.037 0.078 0.000 0.616 237 A CB -1.728 17.428 19.000 0.260 0.000 0.832 237 A HN 0.617 nan 8.150 nan 0.000 0.443 238 P HA -0.108 nan 4.420 nan 0.000 0.221 238 P C 1.591 178.617 177.300 -0.458 0.000 1.150 238 P CA 0.869 63.360 63.100 -1.014 0.000 0.800 238 P CB -0.135 30.592 31.700 -1.621 0.000 0.787 239 L N 0.398 121.473 121.223 -0.246 0.000 2.083 239 L HA -0.038 4.160 4.340 -0.237 0.000 0.209 239 L C 2.467 179.345 176.870 0.014 0.000 1.083 239 L CA 1.829 56.611 54.840 -0.096 0.000 0.752 239 L CB -1.537 40.527 42.059 0.008 0.000 0.899 239 L HN -0.099 nan 8.230 nan 0.000 0.433 240 A N -0.817 122.047 122.820 0.073 0.000 1.933 240 A HA -0.178 3.999 4.320 -0.237 0.000 0.218 240 A C 2.193 179.849 177.584 0.121 0.000 1.175 240 A CA 1.771 53.900 52.037 0.155 0.000 0.628 240 A CB -0.883 18.183 19.000 0.109 0.000 0.814 240 A HN 0.471 nan 8.150 nan 0.000 0.444 241 L N -0.191 121.063 121.223 0.053 0.000 2.027 241 L HA -0.060 4.138 4.340 -0.237 0.000 0.206 241 L C 2.228 179.112 176.870 0.023 0.000 1.074 241 L CA 1.658 56.537 54.840 0.065 0.000 0.745 241 L CB -0.688 41.412 42.059 0.069 0.000 0.898 241 L HN 0.383 nan 8.230 nan 0.000 0.433 242 L N -1.009 120.169 121.223 -0.075 0.000 2.079 242 L HA -0.284 3.914 4.340 -0.237 0.000 0.210 242 L C 2.482 179.390 176.870 0.063 0.000 1.081 242 L CA 1.565 56.343 54.840 -0.103 0.000 0.752 242 L CB -0.740 41.188 42.059 -0.218 0.000 0.896 242 L HN 0.421 nan 8.230 nan 0.000 0.433 243 H N -0.425 118.740 119.070 0.158 0.000 2.456 243 H HA -0.137 4.277 4.556 -0.237 0.000 0.296 243 H C 2.122 177.499 175.328 0.080 0.000 1.079 243 H CA 1.207 57.323 56.048 0.113 0.000 1.322 243 H CB 0.224 29.950 29.762 -0.061 0.000 1.388 243 H HN 0.239 nan 8.280 nan 0.000 0.538 244 K N -0.294 120.218 120.400 0.186 0.000 2.211 244 K HA 0.042 4.220 4.320 -0.237 0.000 0.201 244 K C 1.739 178.427 176.600 0.147 0.000 1.052 244 K CA 0.593 56.965 56.287 0.142 0.000 0.973 244 K CB 0.447 33.019 32.500 0.121 0.000 0.766 244 K HN 0.260 nan 8.250 nan 0.000 0.466 245 I N 1.025 121.669 120.570 0.124 0.000 2.277 245 I HA -0.148 3.880 4.170 -0.237 0.000 0.243 245 I C 1.042 177.208 176.117 0.082 0.000 1.094 245 I CA 0.845 62.207 61.300 0.104 0.000 1.393 245 I CB 0.093 38.120 38.000 0.045 0.000 1.078 245 I HN 0.004 nan 8.210 nan 0.000 0.417 246 L N 2.390 123.614 121.223 0.001 0.000 2.727 246 L HA 0.186 4.384 4.340 -0.237 0.000 0.237 246 L C -0.577 176.563 176.870 0.450 0.000 1.370 246 L CA -0.288 54.462 54.840 -0.150 0.000 1.248 246 L CB -0.340 41.510 42.059 -0.347 0.000 1.556 246 L HN -0.031 nan 8.230 nan 0.000 0.420 247 V N 0.485 120.692 119.914 0.488 0.000 2.394 247 V HA 0.063 4.040 4.120 -0.237 0.000 0.282 247 V C 1.274 177.673 176.094 0.508 0.000 1.031 247 V CA -0.320 62.222 62.300 0.404 0.000 0.881 247 V CB 1.996 33.968 31.823 0.248 0.000 0.982 247 V HN 0.520 nan 8.190 nan 0.000 0.451 248 E N 4.125 124.555 120.200 0.384 0.000 2.085 248 E HA -0.198 4.009 4.350 -0.237 0.000 0.194 248 E C 1.144 177.828 176.600 0.141 0.000 0.994 248 E CA 0.880 57.447 56.400 0.279 0.000 0.801 248 E CB 0.092 29.914 29.700 0.205 0.000 0.743 248 E HN 0.719 nan 8.360 nan 0.000 0.453 249 N N 1.066 119.842 118.700 0.126 0.000 2.399 249 N HA -0.002 4.595 4.740 -0.237 0.000 0.259 249 N C -1.891 173.685 175.510 0.110 0.000 1.160 249 N CA -1.660 51.442 53.050 0.088 0.000 0.946 249 N CB 1.262 39.790 38.487 0.068 0.000 1.156 249 N HN 0.016 nan 8.380 nan 0.000 0.489 250 P HA -0.071 nan 4.420 nan 0.000 0.222 250 P C 0.790 178.148 177.300 0.096 0.000 1.147 250 P CA 0.893 64.062 63.100 0.115 0.000 0.790 250 P CB 0.320 32.081 31.700 0.102 0.000 0.780 251 S N -0.102 115.647 115.700 0.081 0.000 2.423 251 S HA 0.021 4.349 4.470 -0.237 0.000 0.231 251 S C 2.033 176.662 174.600 0.048 0.000 1.014 251 S CA 1.148 59.378 58.200 0.050 0.000 0.965 251 S CB -0.546 62.685 63.200 0.052 0.000 0.785 251 S HN 0.240 nan 8.310 nan 0.000 0.495 252 A N 0.940 123.800 122.820 0.067 0.000 2.147 252 A HA 0.234 4.412 4.320 -0.237 0.000 0.211 252 A C 1.090 178.726 177.584 0.087 0.000 1.160 252 A CA -0.198 51.878 52.037 0.065 0.000 0.781 252 A CB -0.105 18.932 19.000 0.061 0.000 0.842 252 A HN 0.351 nan 8.150 nan 0.000 0.475 253 R N 0.465 121.036 120.500 0.118 0.000 2.623 253 R HA 0.223 4.421 4.340 -0.237 0.000 0.271 253 R C -0.037 176.337 176.300 0.122 0.000 1.043 253 R CA -0.179 56.013 56.100 0.154 0.000 1.083 253 R CB 0.146 30.572 30.300 0.211 0.000 0.974 253 R HN 0.436 nan 8.270 nan 0.000 0.436 254 I N 3.491 124.138 120.570 0.127 0.000 2.752 254 I HA -0.057 3.971 4.170 -0.237 0.000 0.287 254 I C 0.491 176.672 176.117 0.106 0.000 1.188 254 I CA 0.513 61.877 61.300 0.106 0.000 1.427 254 I CB 0.801 38.868 38.000 0.111 0.000 1.365 254 I HN 0.837 nan 8.210 nan 0.000 0.585 255 T N 4.255 118.857 114.554 0.080 0.000 2.862 255 T HA 0.368 4.575 4.350 -0.237 0.000 0.276 255 T C 1.345 176.087 174.700 0.070 0.000 0.974 255 T CA -0.689 61.457 62.100 0.077 0.000 0.966 255 T CB 1.345 70.245 68.868 0.053 0.000 1.072 255 T HN 0.526 nan 8.240 nan 0.000 0.538 256 I N 0.717 121.330 120.570 0.071 0.000 2.226 256 I HA -0.021 4.006 4.170 -0.237 0.000 0.245 256 I C -0.709 175.399 176.117 -0.014 0.000 1.100 256 I CA 0.727 62.047 61.300 0.032 0.000 1.374 256 I CB -1.406 36.618 38.000 0.041 0.000 1.057 256 I HN 0.492 nan 8.210 nan 0.000 0.413 257 P HA -0.151 nan 4.420 nan 0.000 0.218 257 P C 0.954 178.240 177.300 -0.024 0.000 1.148 257 P CA 1.462 64.556 63.100 -0.010 0.000 0.822 257 P CB -0.032 31.676 31.700 0.013 0.000 0.784 258 D N -1.123 119.276 120.400 -0.002 0.000 2.194 258 D HA -0.021 4.476 4.640 -0.237 0.000 0.204 258 D C 2.010 178.305 176.300 -0.007 0.000 0.964 258 D CA 0.706 54.710 54.000 0.007 0.000 0.846 258 D CB -0.472 40.347 40.800 0.032 0.000 0.962 258 D HN 0.190 nan 8.370 nan 0.000 0.490 259 I N 1.433 121.992 120.570 -0.017 0.000 2.208 259 I HA -0.306 3.722 4.170 -0.237 0.000 0.245 259 I C 2.311 178.235 176.117 -0.321 0.000 1.097 259 I CA 1.290 62.566 61.300 -0.039 0.000 1.363 259 I CB -0.187 37.840 38.000 0.045 0.000 1.051 259 I HN 0.025 nan 8.210 nan 0.000 0.413 260 K N 1.558 121.702 120.400 -0.427 0.000 2.360 260 K HA -0.145 4.033 4.320 -0.237 0.000 0.201 260 K C 1.596 178.082 176.600 -0.190 0.000 1.046 260 K CA 1.435 57.377 56.287 -0.574 0.000 0.945 260 K CB -0.118 32.211 32.500 -0.285 0.000 0.750 260 K HN 0.237 nan 8.250 nan 0.000 0.464 261 K N 0.673 121.026 120.400 -0.078 0.000 2.374 261 K HA 0.036 4.214 4.320 -0.237 0.000 0.196 261 K C -0.356 176.290 176.600 0.076 0.000 1.023 261 K CA 0.044 56.343 56.287 0.020 0.000 1.103 261 K CB 0.171 32.683 32.500 0.020 0.000 0.848 261 K HN 0.292 nan 8.250 nan 0.000 0.528 262 D N 0.990 121.452 120.400 0.104 0.000 2.423 262 D HA -0.047 4.450 4.640 -0.237 0.000 0.238 262 D C 1.222 177.659 176.300 0.228 0.000 1.142 262 D CA 0.045 54.156 54.000 0.184 0.000 0.884 262 D CB 0.981 41.933 40.800 0.253 0.000 1.199 262 D HN -0.041 nan 8.370 nan 0.000 0.438 263 R N 2.781 123.404 120.500 0.204 0.000 2.070 263 R HA -0.164 4.033 4.340 -0.237 0.000 0.233 263 R C 1.803 178.240 176.300 0.228 0.000 1.137 263 R CA 1.528 57.738 56.100 0.183 0.000 0.945 263 R CB -0.461 29.933 30.300 0.156 0.000 0.845 263 R HN 0.792 nan 8.270 nan 0.000 0.430 264 W N 0.444 121.815 121.300 0.118 0.000 2.358 264 W HA -0.262 4.255 4.660 -0.238 0.000 0.303 264 W C 1.889 178.505 176.519 0.161 0.000 1.208 264 W CA 1.758 59.163 57.345 0.100 0.000 1.274 264 W CB -0.682 28.810 29.460 0.054 0.000 1.138 264 W HN 0.213 nan 8.180 nan 0.000 0.515 265 Y N 1.535 121.893 120.300 0.097 0.000 2.193 265 Y HA -0.292 4.115 4.550 -0.238 0.000 0.285 265 Y C 1.946 177.837 175.900 -0.014 0.000 1.166 265 Y CA 2.454 60.569 58.100 0.025 0.000 1.181 265 Y CB -0.618 37.998 38.460 0.259 0.000 0.976 265 Y HN -0.062 nan 8.280 nan 0.000 0.520 266 N N 0.496 119.285 118.700 0.148 0.000 2.322 266 N HA -0.013 4.584 4.740 -0.237 0.000 0.194 266 N C -0.155 175.330 175.510 -0.042 0.000 1.126 266 N CA 0.177 53.261 53.050 0.056 0.000 0.845 266 N CB 0.072 38.626 38.487 0.112 0.000 0.976 266 N HN 0.277 nan 8.380 nan 0.000 0.475 267 K N 2.576 122.898 120.400 -0.129 0.000 2.339 267 K HA 0.169 4.347 4.320 -0.237 0.000 0.286 267 K C -2.492 174.024 176.600 -0.139 0.000 1.050 267 K CA -1.427 54.789 56.287 -0.117 0.000 0.956 267 K CB 0.786 33.217 32.500 -0.115 0.000 0.990 267 K HN -0.138 nan 8.250 nan 0.000 0.475 268 P HA 0.071 nan 4.420 nan 0.000 0.276 268 P C -0.409 176.850 177.300 -0.069 0.000 1.243 268 P CA 0.060 63.117 63.100 -0.070 0.000 0.768 268 P CB 0.816 32.491 31.700 -0.041 0.000 0.856 269 L N 1.501 122.671 121.223 -0.087 0.000 2.753 269 L HA 0.290 4.488 4.340 -0.237 0.000 0.238 269 L C 0.890 177.722 176.870 -0.063 0.000 1.028 269 L CA 0.121 54.919 54.840 -0.070 0.000 0.966 269 L CB 0.141 42.142 42.059 -0.098 0.000 1.681 269 L HN 0.215 nan 8.230 nan 0.000 0.511 270 K N 1.534 121.885 120.400 -0.082 0.000 2.274 270 K HA 0.324 4.501 4.320 -0.237 0.000 0.262 270 K C -0.680 175.882 176.600 -0.062 0.000 0.961 270 K CA -0.664 55.576 56.287 -0.078 0.000 0.833 270 K CB 1.251 33.684 32.500 -0.111 0.000 1.102 270 K HN -0.262 nan 8.250 nan 0.000 0.436 271 K N 1.598 121.967 120.400 -0.051 0.000 2.258 271 K HA 0.173 4.351 4.320 -0.237 0.000 0.264 271 K C 0.586 177.158 176.600 -0.045 0.000 1.007 271 K CA -0.342 55.920 56.287 -0.041 0.000 0.941 271 K CB 0.803 33.283 32.500 -0.032 0.000 0.966 271 K HN 0.842 nan 8.250 nan 0.000 0.480 272 G N 0.114 108.892 108.800 -0.037 0.000 2.667 272 G HA2 0.314 4.132 3.960 -0.237 0.000 0.250 272 G HA3 0.314 4.132 3.960 -0.237 0.000 0.250 272 G C -0.436 174.445 174.900 -0.032 0.000 1.212 272 G CA -0.320 44.759 45.100 -0.035 0.000 0.874 272 G HN 0.646 nan 8.290 nan 0.000 0.561 273 A N 0.477 123.280 122.820 -0.029 0.000 2.545 273 A HA 0.270 4.448 4.320 -0.237 0.000 0.253 273 A C 0.709 178.284 177.584 -0.016 0.000 1.074 273 A CA 0.198 52.222 52.037 -0.022 0.000 0.760 273 A CB -0.150 18.841 19.000 -0.015 0.000 1.005 273 A HN 0.595 nan 8.150 nan 0.000 0.506 274 K N 2.972 123.364 120.400 -0.014 0.000 2.436 274 K HA 0.122 4.300 4.320 -0.237 0.000 0.282 274 K C 0.192 176.789 176.600 -0.006 0.000 1.044 274 K CA 0.446 56.726 56.287 -0.010 0.000 1.028 274 K CB 0.436 32.930 32.500 -0.010 0.000 0.919 274 K HN 0.595 nan 8.250 nan 0.000 0.474 275 R N 3.233 123.730 120.500 -0.005 0.000 2.540 275 R HA 0.320 4.518 4.340 -0.237 0.000 0.287 275 R C -2.137 174.162 176.300 -0.002 0.000 0.980 275 R CA -2.007 54.092 56.100 -0.003 0.000 0.966 275 R CB 0.620 30.919 30.300 -0.003 0.000 1.106 275 R HN 0.598 nan 8.270 nan 0.000 0.480 276 P HA 0.009 nan 4.420 nan 0.000 0.264 276 P C -0.757 176.543 177.300 -0.000 0.000 1.183 276 P CA 0.211 63.311 63.100 0.001 0.000 0.763 276 P CB 0.521 32.222 31.700 0.002 0.000 0.807 277 R N 0.510 121.010 120.500 -0.000 0.000 2.710 277 R HA 0.794 4.991 4.340 -0.237 0.000 0.270 277 R C -1.421 174.879 176.300 -0.000 0.000 1.021 277 R CA -1.070 55.029 56.100 -0.001 0.000 0.889 277 R CB 1.104 31.403 30.300 -0.002 0.000 1.243 277 R HN 0.168 nan 8.270 nan 0.000 0.464 278 V N -0.418 119.496 119.914 -0.000 0.000 3.160 278 V HA 0.712 4.690 4.120 -0.237 0.000 0.310 278 V C -0.504 175.590 176.094 -0.000 0.000 1.181 278 V CA -0.741 61.559 62.300 -0.000 0.000 1.047 278 V CB 2.266 34.089 31.823 0.000 0.000 1.068 278 V HN 1.047 nan 8.190 nan 0.000 0.441 279 T N -1.026 113.528 114.554 -0.000 0.000 2.908 279 T HA 0.785 4.993 4.350 -0.237 0.000 0.290 279 T C -0.164 174.536 174.700 -0.000 0.000 1.034 279 T CA -0.306 61.794 62.100 -0.000 0.000 1.010 279 T CB 1.740 70.608 68.868 -0.000 0.000 1.068 279 T HN 1.127 nan 8.240 nan 0.000 0.481 280 S N 0.000 115.700 115.700 -0.000 0.000 2.498 280 S HA 0.000 4.328 4.470 -0.237 0.000 0.327 280 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 280 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 280 S HN 0.000 nan 8.310 nan 0.000 0.517