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 1h73_1_A DATA FIRST_RESID 5 DATA SEQUENCE MKVRVKAPCT SANLGVGFDV FGLCLKEPYD VIEVEAIDDK EIIIEVDDKN DATA SEQUENCE IPTDPDKNVA GIVAKKMIDD FNIGKGVKIT IKKGVKAGSG LGSSAASSAG DATA SEQUENCE TAYAINELFK LNLDKLKLVD YASYGELASS GAKHADNVAP AIFGGFTMVT DATA SEQUENCE NYEPLEVLHI PIDFKLDILI AIPNISINTK EAREILPKAV GLKDLVNNVG DATA SEQUENCE KACGMVYALY NKDKSLFGRY MMSDKVIEPV RGKLIPNYFK IKEEVKDKVY DATA SEQUENCE GITISGSGPS IIAFPKEEFI DEVENILRDY YENTIRTEVG KGVEVV 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.232 176.300 -0.113 0.000 1.140 5 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 5 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 6 K N 0.191 120.527 120.400 -0.107 0.000 2.556 6 K HA 0.763 5.083 4.320 -0.000 0.000 0.274 6 K C -1.744 174.799 176.600 -0.095 0.000 0.966 6 K CA -0.924 55.302 56.287 -0.102 0.000 0.865 6 K CB 2.539 35.002 32.500 -0.062 0.000 1.444 6 K HN 0.236 nan 8.250 nan 0.000 0.433 7 V N 1.159 121.022 119.914 -0.086 0.000 2.760 7 V HA 0.545 4.665 4.120 -0.000 0.000 0.309 7 V C -0.976 175.098 176.094 -0.033 0.000 1.077 7 V CA -0.779 61.486 62.300 -0.058 0.000 0.910 7 V CB 1.839 33.623 31.823 -0.065 0.000 1.008 7 V HN 0.822 nan 8.190 nan 0.000 0.424 8 R N 3.123 123.608 120.500 -0.025 0.000 2.599 8 R HA 0.884 5.224 4.340 -0.000 0.000 0.295 8 R C -1.302 174.971 176.300 -0.045 0.000 0.963 8 R CA -0.393 55.691 56.100 -0.027 0.000 0.883 8 R CB 2.108 32.393 30.300 -0.025 0.000 1.171 8 R HN 0.710 nan 8.270 nan 0.000 0.450 9 V N 0.207 120.080 119.914 -0.068 0.000 3.130 9 V HA 0.653 4.773 4.120 -0.000 0.000 0.310 9 V C -1.414 174.574 176.094 -0.177 0.000 1.158 9 V CA -1.163 61.048 62.300 -0.148 0.000 1.029 9 V CB 2.035 33.735 31.823 -0.205 0.000 1.057 9 V HN 0.875 nan 8.190 nan 0.000 0.436 10 K N 1.791 122.016 120.400 -0.292 0.000 2.274 10 K HA 0.901 5.220 4.320 -0.000 0.000 0.262 10 K C -0.645 175.750 176.600 -0.342 0.000 0.961 10 K CA -0.376 55.670 56.287 -0.401 0.000 0.833 10 K CB 2.103 34.105 32.500 -0.829 0.000 1.102 10 K HN 1.277 nan 8.250 nan 0.000 0.436 11 A N 4.703 127.414 122.820 -0.180 0.000 2.285 11 A HA 0.463 4.783 4.320 -0.000 0.000 0.310 11 A C -2.510 175.071 177.584 -0.004 0.000 1.266 11 A CA -1.852 50.120 52.037 -0.109 0.000 0.832 11 A CB 0.604 19.572 19.000 -0.053 0.000 1.163 11 A HN 0.666 nan 8.150 nan 0.000 0.499 12 P HA 0.252 nan 4.420 nan 0.000 0.275 12 P C 0.000 177.347 177.300 0.077 0.000 1.228 12 P CA -0.234 62.912 63.100 0.078 0.000 0.786 12 P CB 0.827 32.553 31.700 0.044 0.000 0.927 13 C N 2.023 121.380 119.300 0.095 0.000 2.705 13 C HA 0.495 4.954 4.460 -0.000 0.000 0.382 13 C C 1.039 176.068 174.990 0.065 0.000 1.322 13 C CA 0.603 59.660 59.018 0.066 0.000 2.290 13 C CB -0.159 27.613 27.740 0.053 0.000 2.650 13 C HN 0.748 nan 8.230 nan 0.000 0.695 14 T N -0.744 113.844 114.554 0.057 0.000 2.868 14 T HA 0.521 4.871 4.350 -0.000 0.000 0.306 14 T C -0.921 173.818 174.700 0.065 0.000 1.224 14 T CA -0.528 61.612 62.100 0.067 0.000 1.012 14 T CB 1.569 70.474 68.868 0.061 0.000 1.221 14 T HN 0.603 nan 8.240 nan 0.000 0.499 15 S N 0.390 116.145 115.700 0.092 0.000 2.530 15 S HA 0.729 5.199 4.470 -0.000 0.000 0.322 15 S C -0.028 174.644 174.600 0.119 0.000 1.085 15 S CA -0.439 57.819 58.200 0.097 0.000 1.096 15 S CB -0.007 63.266 63.200 0.121 0.000 0.988 15 S HN 1.150 nan 8.310 nan 0.000 0.466 16 A N 4.472 127.342 122.820 0.084 0.000 2.256 16 A HA 0.796 5.116 4.320 -0.000 0.000 0.318 16 A C 0.878 178.525 177.584 0.105 0.000 1.103 16 A CA -0.345 51.740 52.037 0.080 0.000 0.860 16 A CB 0.202 19.214 19.000 0.019 0.000 1.182 16 A HN 0.995 nan 8.150 nan 0.000 0.501 17 N N -1.325 117.435 118.700 0.101 0.000 2.157 17 N HA -0.216 4.524 4.740 -0.000 0.000 0.216 17 N C 0.313 175.936 175.510 0.188 0.000 0.367 17 N CA 1.831 54.947 53.050 0.111 0.000 4.226 17 N CB -1.479 37.099 38.487 0.151 0.000 0.776 17 N HN 1.257 nan 8.380 nan 0.000 0.227 18 L N 1.207 122.570 121.223 0.233 0.000 3.677 18 L HA -0.206 4.134 4.340 -0.000 0.000 0.464 18 L C 1.447 178.442 176.870 0.209 0.000 1.278 18 L CA 0.913 55.931 54.840 0.298 0.000 0.806 18 L CB -2.289 40.075 42.059 0.509 0.000 1.610 18 L HN 0.929 nan 8.230 nan 0.000 0.867 19 G N -0.191 108.696 108.800 0.146 0.000 2.687 19 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.303 19 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.303 19 G C 0.686 175.618 174.900 0.054 0.000 1.209 19 G CA 1.186 46.347 45.100 0.102 0.000 0.968 19 G HN 1.047 nan 8.290 nan 0.000 0.549 20 V N 0.004 119.927 119.914 0.015 0.000 3.305 20 V HA 0.444 4.564 4.120 -0.000 0.000 0.269 20 V C 2.263 178.218 176.094 -0.232 0.000 1.157 20 V CA 2.201 64.468 62.300 -0.055 0.000 1.157 20 V CB -0.592 31.210 31.823 -0.036 0.000 0.772 20 V HN 1.761 nan 8.190 nan 0.000 0.498 21 G N -0.313 108.239 108.800 -0.413 0.000 3.383 21 G HA2 0.102 4.062 3.960 -0.000 0.000 0.251 21 G HA3 0.102 4.062 3.960 -0.000 0.000 0.251 21 G C 0.211 174.879 174.900 -0.387 0.000 1.203 21 G CA -0.499 43.976 45.100 -1.043 0.000 0.852 21 G HN 0.494 nan 8.290 nan 0.000 0.531 22 F N 1.678 121.483 119.950 -0.242 0.000 2.548 22 F HA 0.053 4.580 4.527 -0.000 0.000 0.403 22 F C 0.728 176.472 175.800 -0.094 0.000 1.004 22 F CA 0.485 58.412 58.000 -0.121 0.000 1.177 22 F CB 0.381 39.328 39.000 -0.088 0.000 0.974 22 F HN 0.273 nan 8.300 nan 0.000 0.541 23 D N 2.633 122.557 120.400 -0.795 0.000 3.046 23 D HA -0.205 4.434 4.640 -0.000 0.000 0.210 23 D C 0.702 176.863 176.300 -0.232 0.000 1.124 23 D CA 1.253 54.881 54.000 -0.620 0.000 0.986 23 D CB -1.324 38.975 40.800 -0.834 0.000 1.118 23 D HN 0.357 nan 8.370 nan 0.000 0.416 24 V N -1.094 118.712 119.914 -0.181 0.000 3.054 24 V HA 0.239 4.359 4.120 -0.000 0.000 0.227 24 V C 1.101 177.239 176.094 0.074 0.000 1.252 24 V CA 0.060 62.324 62.300 -0.061 0.000 1.279 24 V CB 0.046 31.820 31.823 -0.080 0.000 1.118 24 V HN 0.083 nan 8.190 nan 0.000 0.504 25 F N 0.952 120.839 119.950 -0.106 0.000 2.459 25 F HA 0.537 5.064 4.527 -0.000 0.000 0.346 25 F C 0.827 176.511 175.800 -0.194 0.000 1.128 25 F CA 0.283 58.155 58.000 -0.213 0.000 1.268 25 F CB 0.833 39.848 39.000 0.024 0.000 1.161 25 F HN 0.256 nan 8.300 nan 0.000 0.583 26 G N 2.545 111.256 108.800 -0.150 0.000 2.731 26 G HA2 0.536 4.496 3.960 -0.000 0.000 0.298 26 G HA3 0.536 4.496 3.960 -0.000 0.000 0.298 26 G C -2.454 172.423 174.900 -0.039 0.000 1.424 26 G CA -0.544 44.528 45.100 -0.046 0.000 1.029 26 G HN 0.461 nan 8.290 nan 0.000 0.518 27 L N 2.122 123.420 121.223 0.126 0.000 2.376 27 L HA 0.646 4.985 4.340 -0.000 0.000 0.275 27 L C -0.084 176.873 176.870 0.145 0.000 0.987 27 L CA -0.782 54.178 54.840 0.199 0.000 0.828 27 L CB 1.438 43.701 42.059 0.340 0.000 1.249 27 L HN 0.649 nan 8.230 nan 0.000 0.409 28 C N 6.074 125.446 119.300 0.119 0.000 2.585 28 C HA 0.495 4.955 4.460 -0.000 0.000 0.406 28 C C 0.291 175.338 174.990 0.095 0.000 1.312 28 C CA -0.731 58.343 59.018 0.093 0.000 1.924 28 C CB -0.970 26.817 27.740 0.078 0.000 2.578 28 C HN 0.771 nan 8.230 nan 0.000 0.580 29 L N 5.757 127.034 121.223 0.090 0.000 2.375 29 L HA 0.395 4.735 4.340 -0.000 0.000 0.268 29 L C 1.294 178.217 176.870 0.088 0.000 1.058 29 L CA -0.399 54.495 54.840 0.091 0.000 0.803 29 L CB 0.748 42.859 42.059 0.086 0.000 1.212 29 L HN 0.748 nan 8.230 nan 0.000 0.451 30 K N 0.281 120.735 120.400 0.091 0.000 2.211 30 K HA 0.077 4.396 4.320 -0.000 0.000 0.201 30 K C -0.257 176.460 176.600 0.195 0.000 1.052 30 K CA 0.842 57.193 56.287 0.107 0.000 0.973 30 K CB 0.507 33.058 32.500 0.084 0.000 0.766 30 K HN 0.610 nan 8.250 nan 0.000 0.466 31 E N -0.060 120.223 120.200 0.139 0.000 2.383 31 E HA 0.315 4.664 4.350 -0.000 0.000 0.275 31 E C -2.691 173.931 176.600 0.037 0.000 0.918 31 E CA -2.260 54.195 56.400 0.091 0.000 0.764 31 E CB 2.139 31.844 29.700 0.008 0.000 1.252 31 E HN -0.071 nan 8.360 nan 0.000 0.449 32 P HA 0.263 nan 4.420 nan 0.000 0.279 32 P C -1.363 175.963 177.300 0.042 0.000 1.282 32 P CA -0.314 62.723 63.100 -0.104 0.000 0.788 32 P CB 0.287 31.934 31.700 -0.088 0.000 1.139 33 Y N -3.656 116.640 120.300 -0.008 0.000 2.656 33 Y HA 0.620 5.170 4.550 -0.000 0.000 0.334 33 Y C -1.233 174.658 175.900 -0.015 0.000 1.179 33 Y CA -1.452 56.639 58.100 -0.014 0.000 1.050 33 Y CB 0.029 38.475 38.460 -0.024 0.000 1.308 33 Y HN 0.078 nan 8.280 nan 0.000 0.456 34 D N 0.660 121.220 120.400 0.265 0.000 2.253 34 D HA 0.566 5.206 4.640 -0.000 0.000 0.249 34 D C -0.984 175.435 176.300 0.200 0.000 1.049 34 D CA -0.357 53.744 54.000 0.169 0.000 0.929 34 D CB 2.284 43.135 40.800 0.085 0.000 1.176 34 D HN 0.470 nan 8.370 nan 0.000 0.437 35 V N 2.700 122.701 119.914 0.144 0.000 2.378 35 V HA 0.428 4.548 4.120 -0.000 0.000 0.288 35 V C 0.003 176.122 176.094 0.041 0.000 1.016 35 V CA -0.563 61.791 62.300 0.090 0.000 0.840 35 V CB 1.057 32.947 31.823 0.112 0.000 0.994 35 V HN 0.355 nan 8.190 nan 0.000 0.431 36 I N 4.224 124.800 120.570 0.010 0.000 2.498 36 I HA 0.517 4.687 4.170 -0.000 0.000 0.290 36 I C -0.336 175.780 176.117 -0.001 0.000 1.032 36 I CA -0.428 60.877 61.300 0.009 0.000 1.073 36 I CB 2.282 40.287 38.000 0.010 0.000 1.251 36 I HN 0.618 nan 8.210 nan 0.000 0.426 37 E N 5.593 125.794 120.200 0.003 0.000 2.187 37 E HA 0.654 5.003 4.350 -0.000 0.000 0.268 37 E C -1.779 174.818 176.600 -0.005 0.000 0.896 37 E CA -0.634 55.762 56.400 -0.006 0.000 0.766 37 E CB 2.180 31.876 29.700 -0.006 0.000 1.142 37 E HN 0.336 nan 8.360 nan 0.000 0.408 38 V N 4.081 123.984 119.914 -0.018 0.000 2.487 38 V HA 0.355 4.474 4.120 -0.000 0.000 0.298 38 V C -0.603 175.461 176.094 -0.051 0.000 1.028 38 V CA -0.706 61.582 62.300 -0.019 0.000 0.860 38 V CB 1.641 33.454 31.823 -0.016 0.000 0.991 38 V HN 0.745 nan 8.190 nan 0.000 0.427 39 E N 3.347 123.528 120.200 -0.031 0.000 2.210 39 E HA 0.734 5.083 4.350 -0.000 0.000 0.266 39 E C -0.375 176.216 176.600 -0.015 0.000 0.883 39 E CA -0.731 55.643 56.400 -0.042 0.000 0.761 39 E CB 1.926 31.615 29.700 -0.020 0.000 1.156 39 E HN 0.856 nan 8.360 nan 0.000 0.412 40 A N 5.111 127.906 122.820 -0.042 0.000 2.440 40 A HA 0.475 4.795 4.320 -0.000 0.000 0.251 40 A C 0.044 177.669 177.584 0.068 0.000 1.089 40 A CA -0.311 51.767 52.037 0.068 0.000 0.779 40 A CB -0.165 18.865 19.000 0.051 0.000 1.022 40 A HN 0.620 nan 8.150 nan 0.000 0.492 41 I N -1.179 119.446 120.570 0.092 0.000 2.785 41 I HA 0.484 4.654 4.170 -0.000 0.000 0.302 41 I C -0.264 175.887 176.117 0.057 0.000 1.069 41 I CA -0.953 60.381 61.300 0.056 0.000 1.045 41 I CB 1.924 39.948 38.000 0.041 0.000 1.236 41 I HN 0.449 nan 8.210 nan 0.000 0.429 42 D N 1.371 121.794 120.400 0.038 0.000 2.117 42 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 42 D C 0.437 176.750 176.300 0.021 0.000 0.982 42 D CA 1.443 55.461 54.000 0.030 0.000 0.828 42 D CB 0.056 40.868 40.800 0.021 0.000 0.967 42 D HN 0.675 nan 8.370 nan 0.000 0.464 43 D N 0.905 121.316 120.400 0.019 0.000 2.443 43 D HA -0.044 4.596 4.640 -0.000 0.000 0.239 43 D C 0.607 176.915 176.300 0.013 0.000 1.136 43 D CA 0.103 54.111 54.000 0.013 0.000 0.879 43 D CB 0.906 41.714 40.800 0.012 0.000 1.195 43 D HN -0.035 nan 8.370 nan 0.000 0.443 44 K N 1.927 122.330 120.400 0.004 0.000 2.525 44 K HA -0.031 4.289 4.320 -0.000 0.000 0.192 44 K C 0.924 177.524 176.600 0.000 0.000 1.029 44 K CA 0.045 56.330 56.287 -0.003 0.000 1.029 44 K CB 0.248 32.740 32.500 -0.014 0.000 0.814 44 K HN 0.500 nan 8.250 nan 0.000 0.503 45 E N 1.311 121.515 120.200 0.007 0.000 2.392 45 E HA 0.093 4.443 4.350 -0.000 0.000 0.256 45 E C -0.758 175.851 176.600 0.016 0.000 1.145 45 E CA -0.171 56.235 56.400 0.009 0.000 0.929 45 E CB 0.631 30.337 29.700 0.010 0.000 0.998 45 E HN 0.032 nan 8.360 nan 0.000 0.442 46 I N 3.952 124.532 120.570 0.017 0.000 2.362 46 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 46 I C -0.377 175.754 176.117 0.023 0.000 0.994 46 I CA -0.587 60.728 61.300 0.024 0.000 1.158 46 I CB 1.221 39.236 38.000 0.024 0.000 1.315 46 I HN 0.426 nan 8.210 nan 0.000 0.451 47 I N 7.050 127.635 120.570 0.025 0.000 2.377 47 I HA 0.462 4.632 4.170 -0.000 0.000 0.293 47 I C -0.318 175.813 176.117 0.023 0.000 0.987 47 I CA -0.572 60.741 61.300 0.022 0.000 1.185 47 I CB 1.622 39.633 38.000 0.020 0.000 1.341 47 I HN 0.331 nan 8.210 nan 0.000 0.455 48 I N 5.488 126.071 120.570 0.021 0.000 2.509 48 I HA 0.425 4.595 4.170 -0.000 0.000 0.293 48 I C -0.511 175.617 176.117 0.019 0.000 1.020 48 I CA -0.590 60.723 61.300 0.022 0.000 1.088 48 I CB 2.096 40.111 38.000 0.024 0.000 1.267 48 I HN 0.586 nan 8.210 nan 0.000 0.430 49 E N 4.201 124.412 120.200 0.018 0.000 2.234 49 E HA 0.609 4.958 4.350 -0.000 0.000 0.266 49 E C -1.514 175.096 176.600 0.017 0.000 0.877 49 E CA -0.563 55.847 56.400 0.016 0.000 0.758 49 E CB 3.501 33.209 29.700 0.014 0.000 1.170 49 E HN 0.302 nan 8.360 nan 0.000 0.415 50 V N 3.091 123.014 119.914 0.016 0.000 2.808 50 V HA 0.163 4.283 4.120 -0.000 0.000 0.308 50 V C -0.653 175.449 176.094 0.014 0.000 1.099 50 V CA -0.603 61.707 62.300 0.017 0.000 0.920 50 V CB 2.018 33.852 31.823 0.019 0.000 1.014 50 V HN 0.823 nan 8.190 nan 0.000 0.425 51 D N 2.895 123.302 120.400 0.013 0.000 2.336 51 D HA 0.061 4.700 4.640 -0.000 0.000 0.229 51 D C 0.073 176.378 176.300 0.008 0.000 1.061 51 D CA 0.143 54.149 54.000 0.010 0.000 0.875 51 D CB 0.184 40.989 40.800 0.009 0.000 0.904 51 D HN 0.482 nan 8.370 nan 0.000 0.525 52 D N 1.094 121.500 120.400 0.010 0.000 2.440 52 D HA 0.063 4.703 4.640 -0.000 0.000 0.239 52 D C 1.191 177.496 176.300 0.009 0.000 1.084 52 D CA -0.559 53.446 54.000 0.008 0.000 0.843 52 D CB 1.488 42.294 40.800 0.008 0.000 1.097 52 D HN 0.125 nan 8.370 nan 0.000 0.531 53 K N 2.634 123.039 120.400 0.008 0.000 2.362 53 K HA -0.047 4.273 4.320 -0.000 0.000 0.200 53 K C 0.478 177.083 176.600 0.009 0.000 1.046 53 K CA 0.627 56.920 56.287 0.009 0.000 0.952 53 K CB 0.155 32.660 32.500 0.008 0.000 0.753 53 K HN 0.131 nan 8.250 nan 0.000 0.466 54 N N 0.797 119.503 118.700 0.009 0.000 2.398 54 N HA 0.118 4.858 4.740 -0.000 0.000 0.188 54 N C -0.075 175.442 175.510 0.011 0.000 1.122 54 N CA 0.418 53.473 53.050 0.009 0.000 0.866 54 N CB 0.286 38.778 38.487 0.008 0.000 0.970 54 N HN 0.273 nan 8.380 nan 0.000 0.462 55 I N 2.057 122.635 120.570 0.013 0.000 2.377 55 I HA 0.270 4.440 4.170 -0.000 0.000 0.293 55 I C -2.183 173.944 176.117 0.016 0.000 0.987 55 I CA -2.194 59.115 61.300 0.015 0.000 1.185 55 I CB 1.690 39.700 38.000 0.017 0.000 1.341 55 I HN -0.302 nan 8.210 nan 0.000 0.455 56 P HA 0.037 nan 4.420 nan 0.000 0.266 56 P C 0.574 177.886 177.300 0.019 0.000 1.195 56 P CA -0.063 63.048 63.100 0.018 0.000 0.768 56 P CB 0.482 32.194 31.700 0.020 0.000 0.838 57 T N -2.920 111.645 114.554 0.018 0.000 3.022 57 T HA 0.026 4.375 4.350 -0.000 0.000 0.250 57 T C 0.575 175.286 174.700 0.019 0.000 1.060 57 T CA -0.107 62.004 62.100 0.018 0.000 1.013 57 T CB -0.349 68.529 68.868 0.016 0.000 0.982 57 T HN 0.303 nan 8.240 nan 0.000 0.508 58 D N 4.015 124.426 120.400 0.019 0.000 2.472 58 D HA 0.045 4.685 4.640 -0.000 0.000 0.248 58 D C -1.117 175.196 176.300 0.022 0.000 1.174 58 D CA -1.801 52.211 54.000 0.019 0.000 0.883 58 D CB 1.579 42.390 40.800 0.018 0.000 1.149 58 D HN 0.107 nan 8.370 nan 0.000 0.488 59 P HA -0.096 nan 4.420 nan 0.000 0.225 59 P C 0.300 177.617 177.300 0.029 0.000 1.148 59 P CA 0.702 63.818 63.100 0.026 0.000 0.779 59 P CB 0.483 32.197 31.700 0.023 0.000 0.780 60 D N -0.472 119.944 120.400 0.026 0.000 2.339 60 D HA 0.049 4.688 4.640 -0.000 0.000 0.217 60 D C 1.539 177.859 176.300 0.033 0.000 1.050 60 D CA 0.498 54.516 54.000 0.030 0.000 0.856 60 D CB 0.402 41.217 40.800 0.024 0.000 0.922 60 D HN 0.341 nan 8.370 nan 0.000 0.518 61 K N -0.229 120.190 120.400 0.031 0.000 2.403 61 K HA 0.057 4.377 4.320 -0.000 0.000 0.199 61 K C 0.832 177.453 176.600 0.035 0.000 1.199 61 K CA -0.353 55.953 56.287 0.032 0.000 0.924 61 K CB 0.763 33.279 32.500 0.026 0.000 1.137 61 K HN -0.122 nan 8.250 nan 0.000 0.510 62 N N 2.254 120.974 118.700 0.034 0.000 2.475 62 N HA -0.036 4.704 4.740 -0.000 0.000 0.267 62 N C 1.209 176.747 175.510 0.047 0.000 1.169 62 N CA 0.094 53.166 53.050 0.037 0.000 0.947 62 N CB 1.655 40.162 38.487 0.033 0.000 1.061 62 N HN -0.052 nan 8.380 nan 0.000 0.466 63 V N 3.009 122.954 119.914 0.052 0.000 2.568 63 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 63 V C 2.070 178.207 176.094 0.071 0.000 1.072 63 V CA 2.008 64.348 62.300 0.067 0.000 1.084 63 V CB -1.202 30.663 31.823 0.069 0.000 0.676 63 V HN 0.655 nan 8.190 nan 0.000 0.469 64 A N 1.249 124.105 122.820 0.059 0.000 1.930 64 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 64 A C 2.386 180.003 177.584 0.055 0.000 1.175 64 A CA 1.827 53.899 52.037 0.059 0.000 0.627 64 A CB -1.393 17.637 19.000 0.049 0.000 0.815 64 A HN 0.716 nan 8.150 nan 0.000 0.443 65 G N -0.107 108.722 108.800 0.049 0.000 2.403 65 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.216 65 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.216 65 G C 1.503 176.431 174.900 0.046 0.000 1.154 65 G CA 1.001 46.127 45.100 0.043 0.000 0.784 65 G HN 0.469 nan 8.290 nan 0.000 0.538 66 I N 0.362 120.967 120.570 0.059 0.000 2.179 66 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 66 I C 2.747 178.913 176.117 0.082 0.000 1.088 66 I CA 0.522 61.865 61.300 0.072 0.000 1.357 66 I CB -0.253 37.802 38.000 0.093 0.000 1.051 66 I HN 0.013 nan 8.210 nan 0.000 0.409 67 V N 0.980 120.954 119.914 0.099 0.000 2.358 67 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 67 V C 2.706 178.824 176.094 0.039 0.000 1.047 67 V CA 1.997 64.363 62.300 0.110 0.000 1.035 67 V CB -0.959 30.943 31.823 0.132 0.000 0.658 67 V HN 0.488 nan 8.190 nan 0.000 0.452 68 A N -0.054 122.786 122.820 0.033 0.000 1.877 68 A HA -0.277 4.042 4.320 -0.000 0.000 0.216 68 A C 2.343 179.918 177.584 -0.016 0.000 1.186 68 A CA 2.246 54.291 52.037 0.013 0.000 0.620 68 A CB -0.526 18.499 19.000 0.041 0.000 0.822 68 A HN 0.540 nan 8.150 nan 0.000 0.443 69 K N -0.394 120.004 120.400 -0.004 0.000 2.063 69 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 69 K C 2.109 178.685 176.600 -0.041 0.000 1.048 69 K CA 1.925 58.200 56.287 -0.019 0.000 0.928 69 K CB -0.140 32.359 32.500 -0.003 0.000 0.713 69 K HN 0.232 nan 8.250 nan 0.000 0.442 70 K N 0.912 121.290 120.400 -0.036 0.000 2.057 70 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 70 K C 1.953 178.499 176.600 -0.090 0.000 1.049 70 K CA 1.807 58.059 56.287 -0.058 0.000 0.931 70 K CB -0.137 32.325 32.500 -0.062 0.000 0.714 70 K HN 0.225 nan 8.250 nan 0.000 0.440 71 M N -0.511 118.976 119.600 -0.187 0.000 2.156 71 M HA -0.039 4.441 4.480 -0.000 0.000 0.264 71 M C 2.121 178.371 176.300 -0.084 0.000 1.067 71 M CA 1.357 56.475 55.300 -0.303 0.000 1.131 71 M CB -0.246 32.092 32.600 -0.436 0.000 1.368 71 M HN 0.061 nan 8.290 nan 0.000 0.416 72 I N 0.438 120.941 120.570 -0.112 0.000 2.226 72 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 72 I C 1.823 177.882 176.117 -0.097 0.000 1.100 72 I CA 1.231 62.441 61.300 -0.150 0.000 1.374 72 I CB -0.477 37.425 38.000 -0.164 0.000 1.057 72 I HN 0.259 nan 8.210 nan 0.000 0.413 73 D N 0.704 121.057 120.400 -0.078 0.000 2.117 73 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 73 D C 1.772 178.018 176.300 -0.090 0.000 0.982 73 D CA 1.207 55.162 54.000 -0.074 0.000 0.828 73 D CB -0.434 40.327 40.800 -0.064 0.000 0.967 73 D HN 0.234 nan 8.370 nan 0.000 0.464 74 D N -0.605 119.737 120.400 -0.096 0.000 2.182 74 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 74 D C 1.012 177.051 176.300 -0.434 0.000 0.986 74 D CA 0.707 54.572 54.000 -0.224 0.000 0.847 74 D CB -0.178 40.519 40.800 -0.172 0.000 0.942 74 D HN 0.260 nan 8.370 nan 0.000 0.467 75 F N 0.015 119.902 119.950 -0.104 0.000 2.647 75 F HA 0.195 4.722 4.527 -0.000 0.000 0.300 75 F C 0.376 176.107 175.800 -0.114 0.000 1.106 75 F CA -0.470 57.471 58.000 -0.098 0.000 1.313 75 F CB -0.097 38.834 39.000 -0.115 0.000 1.007 75 F HN -0.257 nan 8.300 nan 0.000 0.536 76 N N 0.822 119.503 118.700 -0.030 0.000 2.716 76 N HA -0.245 4.495 4.740 -0.000 0.000 0.250 76 N C 1.145 176.612 175.510 -0.072 0.000 1.033 76 N CA 0.621 53.640 53.050 -0.052 0.000 0.727 76 N CB -1.568 36.895 38.487 -0.041 0.000 0.950 76 N HN 0.402 nan 8.380 nan 0.000 0.541 77 I N -0.637 119.854 120.570 -0.131 0.000 2.286 77 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 77 I C 1.958 177.941 176.117 -0.224 0.000 1.115 77 I CA 1.505 62.646 61.300 -0.266 0.000 1.392 77 I CB -0.334 37.312 38.000 -0.589 0.000 1.065 77 I HN 0.519 nan 8.210 nan 0.000 0.418 78 G N 1.299 109.999 108.800 -0.167 0.000 2.148 78 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 78 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 78 G C 0.235 175.083 174.900 -0.086 0.000 0.981 78 G CA 0.172 45.210 45.100 -0.104 0.000 0.670 78 G HN 0.383 nan 8.290 nan 0.000 0.528 79 K N -0.671 119.650 120.400 -0.130 0.000 2.444 79 K HA 0.639 4.959 4.320 -0.000 0.000 0.252 79 K C 0.543 177.130 176.600 -0.022 0.000 0.993 79 K CA -0.338 55.930 56.287 -0.032 0.000 0.847 79 K CB 2.008 34.554 32.500 0.077 0.000 1.340 79 K HN 0.251 nan 8.250 nan 0.000 0.446 80 G N -0.064 108.760 108.800 0.040 0.000 2.552 80 G HA2 0.641 4.601 3.960 -0.000 0.000 0.318 80 G HA3 0.641 4.601 3.960 -0.000 0.000 0.318 80 G C -0.801 174.165 174.900 0.110 0.000 1.240 80 G CA -0.556 44.572 45.100 0.046 0.000 1.002 80 G HN 0.374 nan 8.290 nan 0.000 0.493 81 V N -2.785 117.185 119.914 0.093 0.000 2.971 81 V HA 0.747 4.867 4.120 -0.000 0.000 0.309 81 V C -0.754 175.375 176.094 0.059 0.000 1.130 81 V CA -1.360 61.003 62.300 0.104 0.000 0.964 81 V CB 1.906 33.811 31.823 0.136 0.000 1.029 81 V HN 0.793 nan 8.190 nan 0.000 0.427 82 K N 3.099 123.525 120.400 0.043 0.000 2.265 82 K HA 0.714 5.034 4.320 -0.000 0.000 0.267 82 K C -1.426 175.188 176.600 0.024 0.000 0.994 82 K CA -0.703 55.601 56.287 0.028 0.000 0.860 82 K CB 1.396 33.907 32.500 0.020 0.000 1.099 82 K HN 0.839 nan 8.250 nan 0.000 0.448 83 I N 4.030 124.615 120.570 0.025 0.000 2.362 83 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 83 I C -0.060 176.069 176.117 0.020 0.000 0.994 83 I CA -0.813 60.501 61.300 0.024 0.000 1.158 83 I CB 1.973 39.992 38.000 0.031 0.000 1.315 83 I HN 0.632 nan 8.210 nan 0.000 0.451 84 T N 4.896 119.459 114.554 0.016 0.000 2.779 84 T HA 0.743 5.093 4.350 -0.000 0.000 0.280 84 T C -0.590 174.121 174.700 0.019 0.000 0.987 84 T CA -0.578 61.532 62.100 0.016 0.000 0.966 84 T CB 1.190 70.065 68.868 0.012 0.000 0.933 84 T HN 0.330 nan 8.240 nan 0.000 0.442 85 I N 2.697 123.279 120.570 0.021 0.000 2.436 85 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 85 I C -0.027 176.105 176.117 0.026 0.000 1.010 85 I CA -0.945 60.370 61.300 0.026 0.000 1.098 85 I CB 2.155 40.172 38.000 0.028 0.000 1.266 85 I HN 0.501 nan 8.210 nan 0.000 0.434 86 K N 5.980 126.399 120.400 0.032 0.000 2.425 86 K HA 0.379 4.698 4.320 -0.000 0.000 0.259 86 K C -0.850 175.771 176.600 0.034 0.000 0.978 86 K CA -1.016 55.288 56.287 0.029 0.000 0.883 86 K CB 1.408 33.927 32.500 0.031 0.000 1.110 86 K HN 0.297 nan 8.250 nan 0.000 0.436 87 K N 1.180 121.593 120.400 0.022 0.000 2.350 87 K HA 0.045 4.365 4.320 -0.000 0.000 0.279 87 K C 1.140 177.740 176.600 -0.000 0.000 1.027 87 K CA 0.025 56.322 56.287 0.018 0.000 0.969 87 K CB 1.215 33.722 32.500 0.011 0.000 0.954 87 K HN 0.867 nan 8.250 nan 0.000 0.474 88 G N 1.342 110.143 108.800 0.002 0.000 2.396 88 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.214 88 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.214 88 G C 0.177 175.052 174.900 -0.042 0.000 1.166 88 G CA 0.367 45.438 45.100 -0.047 0.000 0.793 88 G HN 0.401 nan 8.290 nan 0.000 0.533 89 V N -0.286 119.617 119.914 -0.017 0.000 3.147 89 V HA 0.492 4.612 4.120 -0.000 0.000 0.306 89 V C -0.994 175.095 176.094 -0.008 0.000 1.209 89 V CA -1.201 61.088 62.300 -0.018 0.000 1.023 89 V CB 2.319 34.130 31.823 -0.021 0.000 1.059 89 V HN 0.579 nan 8.190 nan 0.000 0.435 90 K N 3.770 124.163 120.400 -0.011 0.000 2.219 90 K HA 0.735 5.055 4.320 -0.000 0.000 0.258 90 K C 0.103 176.700 176.600 -0.005 0.000 1.008 90 K CA 0.334 56.617 56.287 -0.006 0.000 0.928 90 K CB 0.877 33.373 32.500 -0.007 0.000 0.983 90 K HN 0.980 nan 8.250 nan 0.000 0.484 91 A N 0.748 123.568 122.820 -0.000 0.000 2.386 91 A HA 0.433 4.752 4.320 -0.000 0.000 0.246 91 A C 1.192 178.772 177.584 -0.008 0.000 1.089 91 A CA 0.077 52.114 52.037 0.001 0.000 0.790 91 A CB -0.902 18.102 19.000 0.007 0.000 1.042 91 A HN 1.365 nan 8.150 nan 0.000 0.497 92 G N -0.515 108.279 108.800 -0.010 0.000 2.179 92 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.257 92 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.257 92 G C 0.743 175.623 174.900 -0.033 0.000 1.010 92 G CA 1.318 46.407 45.100 -0.019 0.000 0.736 92 G HN 1.997 nan 8.290 nan 0.000 0.513 93 S N -1.596 114.083 115.700 -0.035 0.000 2.511 93 S HA 0.461 4.931 4.470 -0.000 0.000 0.214 93 S C 2.007 176.570 174.600 -0.063 0.000 0.997 93 S CA 1.120 59.288 58.200 -0.054 0.000 0.908 93 S CB 0.712 63.883 63.200 -0.048 0.000 0.803 93 S HN 2.257 nan 8.310 nan 0.000 0.504 94 G N 1.276 110.049 108.800 -0.046 0.000 2.141 94 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.242 94 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.242 94 G C 0.235 175.119 174.900 -0.027 0.000 0.982 94 G CA 0.346 45.419 45.100 -0.044 0.000 0.662 94 G HN 0.538 nan 8.290 nan 0.000 0.527 95 L N 0.208 121.420 121.223 -0.018 0.000 2.965 95 L HA 0.478 4.818 4.340 -0.000 0.000 0.254 95 L C 1.800 178.679 176.870 0.015 0.000 1.220 95 L CA 0.240 55.080 54.840 -0.001 0.000 1.023 95 L CB 0.286 42.341 42.059 -0.007 0.000 1.355 95 L HN 0.823 nan 8.230 nan 0.000 0.545 96 G N 0.435 109.243 108.800 0.014 0.000 2.273 96 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.280 96 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.280 96 G C 1.004 175.922 174.900 0.030 0.000 1.047 96 G CA 0.743 45.859 45.100 0.026 0.000 0.869 96 G HN 0.396 nan 8.290 nan 0.000 0.502 97 S N -0.121 115.592 115.700 0.022 0.000 2.356 97 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 97 S C 2.817 177.436 174.600 0.032 0.000 1.032 97 S CA 2.330 60.545 58.200 0.025 0.000 1.005 97 S CB -0.277 62.931 63.200 0.015 0.000 0.867 97 S HN 1.624 nan 8.310 nan 0.000 0.449 98 S N 1.196 116.915 115.700 0.032 0.000 2.406 98 S HA 0.175 4.645 4.470 -0.000 0.000 0.228 98 S C 2.065 176.695 174.600 0.050 0.000 1.020 98 S CA 0.950 59.174 58.200 0.040 0.000 0.965 98 S CB -0.718 62.505 63.200 0.038 0.000 0.798 98 S HN 0.631 nan 8.310 nan 0.000 0.488 99 A N 1.943 124.793 122.820 0.050 0.000 1.972 99 A HA 0.335 4.655 4.320 -0.000 0.000 0.219 99 A C 2.501 180.120 177.584 0.058 0.000 1.169 99 A CA 1.575 53.648 52.037 0.061 0.000 0.635 99 A CB -1.384 17.651 19.000 0.058 0.000 0.810 99 A HN 0.857 nan 8.150 nan 0.000 0.446 100 A N -0.688 122.162 122.820 0.050 0.000 1.902 100 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 100 A C 2.459 180.069 177.584 0.043 0.000 1.181 100 A CA 2.046 54.110 52.037 0.045 0.000 0.623 100 A CB -0.863 18.169 19.000 0.052 0.000 0.818 100 A HN 0.429 nan 8.150 nan 0.000 0.443 101 S N -0.098 115.631 115.700 0.048 0.000 2.368 101 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 101 S C 2.356 176.992 174.600 0.060 0.000 1.030 101 S CA 1.449 59.678 58.200 0.048 0.000 0.999 101 S CB -0.280 62.948 63.200 0.047 0.000 0.844 101 S HN 0.640 nan 8.310 nan 0.000 0.459 102 S N 1.525 117.269 115.700 0.072 0.000 2.356 102 S HA -0.058 4.412 4.470 -0.000 0.000 0.223 102 S C 2.241 176.903 174.600 0.104 0.000 1.032 102 S CA 1.090 59.347 58.200 0.095 0.000 1.005 102 S CB -0.497 62.766 63.200 0.106 0.000 0.867 102 S HN 0.604 nan 8.310 nan 0.000 0.449 103 A N 1.403 124.277 122.820 0.091 0.000 1.898 103 A HA 0.125 4.444 4.320 -0.000 0.000 0.216 103 A C 2.342 179.976 177.584 0.084 0.000 1.181 103 A CA 1.662 53.755 52.037 0.094 0.000 0.620 103 A CB -1.419 17.623 19.000 0.070 0.000 0.819 103 A HN 0.515 nan 8.150 nan 0.000 0.442 104 G N -1.038 107.788 108.800 0.043 0.000 2.418 104 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 104 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 104 G C 1.570 176.512 174.900 0.070 0.000 1.158 104 G CA 1.689 46.798 45.100 0.015 0.000 0.771 104 G HN 0.430 nan 8.290 nan 0.000 0.545 105 T N 1.616 116.214 114.554 0.072 0.000 2.737 105 T HA 0.056 4.405 4.350 -0.000 0.000 0.265 105 T C 2.849 177.601 174.700 0.085 0.000 1.038 105 T CA 1.470 63.614 62.100 0.073 0.000 1.144 105 T CB -0.423 68.486 68.868 0.067 0.000 0.866 105 T HN 0.371 nan 8.240 nan 0.000 0.434 106 A N 0.685 123.567 122.820 0.104 0.000 1.873 106 A HA -0.174 4.145 4.320 -0.000 0.000 0.218 106 A C 2.097 179.736 177.584 0.092 0.000 1.193 106 A CA 1.908 54.003 52.037 0.097 0.000 0.629 106 A CB -1.240 17.854 19.000 0.158 0.000 0.826 106 A HN 0.639 nan 8.150 nan 0.000 0.447 107 Y N 0.316 120.608 120.300 -0.014 0.000 2.181 107 Y HA -0.127 4.423 4.550 -0.000 0.000 0.288 107 Y C 2.664 178.529 175.900 -0.059 0.000 1.146 107 Y CA 1.591 59.664 58.100 -0.045 0.000 1.164 107 Y CB -0.286 38.142 38.460 -0.054 0.000 0.982 107 Y HN 0.336 nan 8.280 nan 0.000 0.515 108 A N 0.353 123.311 122.820 0.232 0.000 1.898 108 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 108 A C 2.107 179.681 177.584 -0.016 0.000 1.181 108 A CA 1.681 53.787 52.037 0.115 0.000 0.620 108 A CB -0.835 18.208 19.000 0.071 0.000 0.819 108 A HN 0.510 nan 8.150 nan 0.000 0.442 109 I N 0.581 121.153 120.570 0.004 0.000 2.226 109 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 109 I C 2.265 178.364 176.117 -0.030 0.000 1.100 109 I CA 1.953 63.272 61.300 0.032 0.000 1.374 109 I CB -1.600 36.437 38.000 0.060 0.000 1.057 109 I HN 0.472 nan 8.210 nan 0.000 0.413 110 N N 1.079 119.712 118.700 -0.112 0.000 2.104 110 N HA -0.219 4.520 4.740 -0.000 0.000 0.190 110 N C 1.738 177.119 175.510 -0.214 0.000 1.024 110 N CA 1.536 54.471 53.050 -0.193 0.000 0.853 110 N CB 0.087 38.430 38.487 -0.241 0.000 1.008 110 N HN 0.228 nan 8.380 nan 0.000 0.424 111 E N 0.025 120.082 120.200 -0.239 0.000 2.046 111 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 111 E C 1.970 178.443 176.600 -0.212 0.000 0.982 111 E CA 0.446 56.711 56.400 -0.225 0.000 0.800 111 E CB -0.664 28.922 29.700 -0.190 0.000 0.756 111 E HN 0.351 nan 8.360 nan 0.000 0.449 112 L N 0.195 121.256 121.223 -0.270 0.000 2.012 112 L HA -0.144 4.195 4.340 -0.000 0.000 0.210 112 L C 1.705 178.220 176.870 -0.591 0.000 1.073 112 L CA 1.743 56.296 54.840 -0.479 0.000 0.748 112 L CB -0.493 41.156 42.059 -0.684 0.000 0.891 112 L HN -0.001 nan 8.230 nan 0.000 0.431 113 F N -0.113 119.764 119.950 -0.122 0.000 2.645 113 F HA 0.227 4.753 4.527 -0.000 0.000 0.300 113 F C 0.769 176.475 175.800 -0.156 0.000 1.115 113 F CA -0.520 57.403 58.000 -0.128 0.000 1.355 113 F CB -0.264 38.653 39.000 -0.139 0.000 1.026 113 F HN -0.077 nan 8.300 nan 0.000 0.536 114 K N 1.035 121.398 120.400 -0.062 0.000 3.490 114 K HA -0.225 4.095 4.320 -0.000 0.000 0.273 114 K C 0.581 177.106 176.600 -0.125 0.000 0.916 114 K CA 0.073 56.304 56.287 -0.095 0.000 0.718 114 K CB -1.694 30.767 32.500 -0.064 0.000 1.477 114 K HN 0.494 nan 8.250 nan 0.000 0.452 115 L N 0.022 121.123 121.223 -0.203 0.000 2.492 115 L HA -0.027 4.313 4.340 -0.000 0.000 0.223 115 L C 0.608 177.334 176.870 -0.240 0.000 1.132 115 L CA 0.006 54.640 54.840 -0.343 0.000 0.850 115 L CB -0.277 41.410 42.059 -0.622 0.000 0.966 115 L HN 0.445 nan 8.230 nan 0.000 0.454 116 N N 1.027 119.623 118.700 -0.173 0.000 2.710 116 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 116 N C -0.268 175.186 175.510 -0.094 0.000 1.059 116 N CA 0.790 53.767 53.050 -0.121 0.000 0.720 116 N CB -1.497 36.944 38.487 -0.077 0.000 0.983 116 N HN 0.329 nan 8.380 nan 0.000 0.544 117 L N 0.596 121.752 121.223 -0.112 0.000 2.395 117 L HA 0.184 4.523 4.340 -0.000 0.000 0.269 117 L C 1.135 177.976 176.870 -0.048 0.000 1.133 117 L CA -0.722 54.096 54.840 -0.037 0.000 0.812 117 L CB 0.492 42.553 42.059 0.004 0.000 1.125 117 L HN 0.129 nan 8.230 nan 0.000 0.452 118 D N 1.123 121.517 120.400 -0.010 0.000 2.398 118 D HA 0.094 4.734 4.640 -0.000 0.000 0.247 118 D C 0.594 176.854 176.300 -0.067 0.000 1.227 118 D CA -0.492 53.485 54.000 -0.037 0.000 0.980 118 D CB 0.795 41.596 40.800 0.003 0.000 1.106 118 D HN 0.324 nan 8.370 nan 0.000 0.493 119 K N -0.917 119.384 120.400 -0.166 0.000 2.063 119 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 119 K C 1.848 178.367 176.600 -0.136 0.000 1.048 119 K CA 0.843 56.915 56.287 -0.359 0.000 0.928 119 K CB -0.336 31.568 32.500 -0.994 0.000 0.713 119 K HN 0.292 nan 8.250 nan 0.000 0.442 120 L N 1.768 123.046 121.223 0.091 0.000 2.046 120 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 120 L C 2.130 179.079 176.870 0.132 0.000 1.077 120 L CA 1.867 56.842 54.840 0.225 0.000 0.747 120 L CB -0.359 41.823 42.059 0.205 0.000 0.896 120 L HN -0.074 nan 8.230 nan 0.000 0.432 121 K N -0.515 119.944 120.400 0.098 0.000 2.097 121 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 121 K C 1.984 178.693 176.600 0.182 0.000 1.050 121 K CA 1.517 57.868 56.287 0.107 0.000 0.938 121 K CB -0.407 32.180 32.500 0.145 0.000 0.718 121 K HN 0.421 nan 8.250 nan 0.000 0.442 122 L N -0.374 120.943 121.223 0.157 0.000 2.083 122 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 122 L C 2.158 179.145 176.870 0.196 0.000 1.083 122 L CA 0.911 55.862 54.840 0.186 0.000 0.752 122 L CB -0.490 41.611 42.059 0.070 0.000 0.899 122 L HN -0.011 nan 8.230 nan 0.000 0.433 123 V N -0.050 119.959 119.914 0.159 0.000 2.358 123 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 123 V C 2.183 178.374 176.094 0.162 0.000 1.047 123 V CA 2.093 64.497 62.300 0.173 0.000 1.035 123 V CB -0.466 31.488 31.823 0.218 0.000 0.658 123 V HN 0.457 nan 8.190 nan 0.000 0.452 124 D N -0.905 119.573 120.400 0.130 0.000 2.104 124 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 124 D C 2.010 178.420 176.300 0.183 0.000 0.994 124 D CA 1.748 55.802 54.000 0.090 0.000 0.830 124 D CB -0.238 40.561 40.800 -0.002 0.000 0.959 124 D HN 0.550 nan 8.370 nan 0.000 0.452 125 Y N 0.244 120.697 120.300 0.254 0.000 2.181 125 Y HA -0.110 4.440 4.550 -0.000 0.000 0.288 125 Y C 2.500 178.571 175.900 0.285 0.000 1.146 125 Y CA 1.079 59.348 58.100 0.282 0.000 1.164 125 Y CB -0.301 38.249 38.460 0.150 0.000 0.982 125 Y HN 0.038 nan 8.280 nan 0.000 0.515 126 A N -0.251 122.779 122.820 0.350 0.000 1.978 126 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 126 A C 2.335 180.045 177.584 0.209 0.000 1.170 126 A CA 1.956 54.139 52.037 0.243 0.000 0.636 126 A CB -1.116 17.992 19.000 0.180 0.000 0.810 126 A HN 0.505 nan 8.150 nan 0.000 0.448 127 S N -1.720 114.089 115.700 0.181 0.000 2.469 127 S HA -0.154 4.315 4.470 -0.000 0.000 0.238 127 S C 1.643 176.235 174.600 -0.014 0.000 0.998 127 S CA 1.172 59.414 58.200 0.070 0.000 0.957 127 S CB -0.782 62.430 63.200 0.019 0.000 0.764 127 S HN 0.568 nan 8.310 nan 0.000 0.514 128 Y N 2.090 122.442 120.300 0.087 0.000 2.439 128 Y HA 0.208 4.758 4.550 -0.000 0.000 0.292 128 Y C 2.673 178.614 175.900 0.070 0.000 1.130 128 Y CA 0.548 58.691 58.100 0.073 0.000 1.254 128 Y CB -0.731 37.792 38.460 0.106 0.000 1.000 128 Y HN 0.448 nan 8.280 nan 0.000 0.554 129 G N -0.395 108.530 108.800 0.209 0.000 2.403 129 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 129 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 129 G C 1.438 176.395 174.900 0.095 0.000 1.154 129 G CA 0.474 45.660 45.100 0.143 0.000 0.784 129 G HN 0.197 nan 8.290 nan 0.000 0.538 130 E N 0.127 120.375 120.200 0.080 0.000 2.478 130 E HA -0.012 4.338 4.350 -0.000 0.000 0.198 130 E C 2.188 178.811 176.600 0.039 0.000 1.046 130 E CA 0.103 56.542 56.400 0.065 0.000 0.870 130 E CB 0.033 29.780 29.700 0.079 0.000 0.818 130 E HN 0.430 nan 8.360 nan 0.000 0.527 131 L N 0.475 121.701 121.223 0.005 0.000 2.209 131 L HA 0.140 4.479 4.340 -0.000 0.000 0.207 131 L C 1.968 178.844 176.870 0.011 0.000 1.094 131 L CA 1.202 56.022 54.840 -0.034 0.000 0.790 131 L CB -0.500 41.512 42.059 -0.079 0.000 0.932 131 L HN -0.007 nan 8.230 nan 0.000 0.447 132 A N -0.874 121.971 122.820 0.041 0.000 2.272 132 A HA -0.052 4.268 4.320 -0.000 0.000 0.213 132 A C 1.315 178.920 177.584 0.035 0.000 1.183 132 A CA 1.148 53.212 52.037 0.044 0.000 0.719 132 A CB -0.899 18.134 19.000 0.055 0.000 0.771 132 A HN 0.624 nan 8.150 nan 0.000 0.484 133 S N -3.167 112.554 115.700 0.036 0.000 2.593 133 S HA 0.592 5.062 4.470 -0.000 0.000 0.178 133 S C 0.051 174.680 174.600 0.049 0.000 1.114 133 S CA 0.264 58.486 58.200 0.036 0.000 1.199 133 S CB 0.263 63.483 63.200 0.035 0.000 1.564 133 S HN 0.202 nan 8.310 nan 0.000 0.407 134 S N 0.062 115.786 115.700 0.039 0.000 3.299 134 S HA 0.473 4.943 4.470 -0.000 0.000 0.213 134 S C 1.285 175.889 174.600 0.006 0.000 0.997 134 S CA 0.261 58.498 58.200 0.062 0.000 1.189 134 S CB -0.140 63.137 63.200 0.129 0.000 1.106 134 S HN 1.710 nan 8.310 nan 0.000 0.403 135 G N 1.637 110.415 108.800 -0.036 0.000 2.217 135 G HA2 0.062 4.022 3.960 -0.000 0.000 0.246 135 G HA3 0.062 4.022 3.960 -0.000 0.000 0.246 135 G C 0.001 174.821 174.900 -0.133 0.000 0.990 135 G CA 0.164 45.228 45.100 -0.059 0.000 0.627 135 G HN 1.485 nan 8.290 nan 0.000 0.522 136 A N -0.468 122.223 122.820 -0.215 0.000 2.515 136 A HA 0.772 5.092 4.320 -0.000 0.000 0.298 136 A C -0.119 177.152 177.584 -0.523 0.000 1.059 136 A CA -0.367 51.421 52.037 -0.415 0.000 0.698 136 A CB 1.004 19.663 19.000 -0.567 0.000 1.289 136 A HN 0.283 nan 8.150 nan 0.000 0.404 137 K N 2.894 122.983 120.400 -0.519 0.000 2.243 137 K HA 0.127 4.447 4.320 -0.000 0.000 0.232 137 K C -0.546 175.839 176.600 -0.359 0.000 1.237 137 K CA -0.039 56.002 56.287 -0.410 0.000 1.161 137 K CB -0.411 31.839 32.500 -0.417 0.000 1.505 137 K HN 0.622 nan 8.250 nan 0.000 0.271 138 H N 0.748 119.732 119.070 -0.144 0.000 2.886 138 H HA 0.019 4.575 4.556 -0.000 0.000 0.329 138 H C 0.752 176.137 175.328 0.095 0.000 1.044 138 H CA 0.156 56.180 56.048 -0.041 0.000 1.456 138 H CB 1.374 31.100 29.762 -0.059 0.000 1.464 138 H HN 0.556 nan 8.280 nan 0.000 0.573 139 A N 3.010 126.037 122.820 0.345 0.000 2.545 139 A HA -0.018 4.302 4.320 -0.000 0.000 0.263 139 A C 1.434 179.084 177.584 0.110 0.000 1.202 139 A CA -0.047 52.106 52.037 0.193 0.000 0.959 139 A CB 0.236 19.327 19.000 0.151 0.000 1.124 139 A HN 0.682 nan 8.150 nan 0.000 0.543 140 D N 0.206 120.671 120.400 0.108 0.000 2.310 140 D HA -0.133 4.507 4.640 -0.000 0.000 0.212 140 D C 0.952 177.267 176.300 0.025 0.000 0.965 140 D CA 0.839 54.857 54.000 0.030 0.000 0.879 140 D CB -0.203 40.594 40.800 -0.005 0.000 0.921 140 D HN 0.406 nan 8.370 nan 0.000 0.510 141 N N 0.230 118.957 118.700 0.046 0.000 2.499 141 N HA -0.036 4.704 4.740 -0.000 0.000 0.182 141 N C 2.159 177.707 175.510 0.063 0.000 1.034 141 N CA 1.152 54.230 53.050 0.047 0.000 0.882 141 N CB 0.678 39.191 38.487 0.043 0.000 1.125 141 N HN 0.214 nan 8.380 nan 0.000 0.436 142 V N -0.080 119.882 119.914 0.080 0.000 2.626 142 V HA 0.032 4.152 4.120 -0.000 0.000 0.252 142 V C 2.444 178.607 176.094 0.115 0.000 1.067 142 V CA 1.522 63.880 62.300 0.095 0.000 1.081 142 V CB -1.167 30.723 31.823 0.111 0.000 0.686 142 V HN 0.106 nan 8.190 nan 0.000 0.468 143 A N 2.100 124.984 122.820 0.107 0.000 1.865 143 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 143 A C 1.034 178.722 177.584 0.173 0.000 1.191 143 A CA 2.194 54.319 52.037 0.146 0.000 0.623 143 A CB -2.004 16.999 19.000 0.005 0.000 0.826 143 A HN 0.640 nan 8.150 nan 0.000 0.444 144 P HA -0.071 nan 4.420 nan 0.000 0.219 144 P C 1.497 178.848 177.300 0.085 0.000 1.150 144 P CA 1.731 64.877 63.100 0.076 0.000 0.814 144 P CB -0.133 31.591 31.700 0.041 0.000 0.787 145 A N 0.103 122.968 122.820 0.074 0.000 1.933 145 A HA -0.133 4.186 4.320 -0.000 0.000 0.218 145 A C 2.247 179.844 177.584 0.023 0.000 1.175 145 A CA 1.331 53.395 52.037 0.045 0.000 0.628 145 A CB -1.130 17.898 19.000 0.046 0.000 0.814 145 A HN 0.057 nan 8.150 nan 0.000 0.444 146 I N -2.146 118.458 120.570 0.056 0.000 2.429 146 I HA -0.024 4.146 4.170 -0.000 0.000 0.247 146 I C 2.065 178.119 176.117 -0.104 0.000 1.099 146 I CA 1.110 62.403 61.300 -0.012 0.000 1.422 146 I CB -1.339 36.649 38.000 -0.020 0.000 1.112 146 I HN 0.301 nan 8.210 nan 0.000 0.430 147 F N 1.190 121.059 119.950 -0.135 0.000 2.367 147 F HA 0.272 4.799 4.527 -0.000 0.000 0.298 147 F C 1.668 177.289 175.800 -0.297 0.000 1.094 147 F CA 0.804 58.611 58.000 -0.321 0.000 1.409 147 F CB -0.621 38.036 39.000 -0.571 0.000 1.064 147 F HN 0.227 nan 8.300 nan 0.000 0.528 148 G N -0.315 108.516 108.800 0.052 0.000 2.829 148 G HA2 0.271 4.231 3.960 -0.000 0.000 0.628 148 G HA3 0.271 4.231 3.960 -0.000 0.000 0.628 148 G C 0.466 175.497 174.900 0.218 0.000 1.412 148 G CA -0.543 44.612 45.100 0.091 0.000 0.864 148 G HN 1.144 nan 8.290 nan 0.000 0.544 149 G N -0.690 108.225 108.800 0.192 0.000 2.564 149 G HA2 0.204 4.164 3.960 -0.000 0.000 0.273 149 G HA3 0.204 4.164 3.960 -0.000 0.000 0.273 149 G C 0.199 175.224 174.900 0.210 0.000 1.242 149 G CA 0.821 46.037 45.100 0.193 0.000 0.951 149 G HN 2.231 nan 8.290 nan 0.000 0.564 150 F N 2.545 122.500 119.950 0.008 0.000 2.436 150 F HA 0.684 5.211 4.527 -0.000 0.000 0.340 150 F C 0.775 176.589 175.800 0.024 0.000 1.113 150 F CA 0.414 58.393 58.000 -0.034 0.000 1.022 150 F CB 1.994 40.885 39.000 -0.181 0.000 1.128 150 F HN 0.975 nan 8.300 nan 0.000 0.466 151 T N 3.543 117.756 114.554 -0.568 0.000 2.901 151 T HA 0.699 5.049 4.350 -0.000 0.000 0.293 151 T C -0.763 173.552 174.700 -0.642 0.000 1.084 151 T CA -1.058 60.772 62.100 -0.450 0.000 1.008 151 T CB 1.887 70.588 68.868 -0.279 0.000 1.170 151 T HN 0.623 nan 8.240 nan 0.000 0.509 152 M N 2.007 121.402 119.600 -0.342 0.000 2.151 152 M HA 0.388 4.867 4.480 -0.000 0.000 0.290 152 M C -1.180 175.041 176.300 -0.131 0.000 0.965 152 M CA -0.926 54.286 55.300 -0.146 0.000 0.930 152 M CB 2.578 35.191 32.600 0.021 0.000 1.560 152 M HN 0.405 nan 8.290 nan 0.000 0.438 153 V N 2.953 122.792 119.914 -0.125 0.000 2.372 153 V HA 0.139 4.259 4.120 -0.000 0.000 0.261 153 V C 1.120 177.100 176.094 -0.189 0.000 1.055 153 V CA 0.225 62.397 62.300 -0.213 0.000 0.930 153 V CB 0.619 32.286 31.823 -0.260 0.000 1.031 153 V HN 1.003 nan 8.190 nan 0.000 0.479 154 T N 0.514 114.966 114.554 -0.170 0.000 3.069 154 T HA 0.229 4.579 4.350 -0.000 0.000 0.252 154 T C 0.509 175.140 174.700 -0.114 0.000 1.053 154 T CA -0.181 61.861 62.100 -0.097 0.000 0.964 154 T CB -0.034 68.812 68.868 -0.037 0.000 1.005 154 T HN 0.553 nan 8.240 nan 0.000 0.532 155 N N -0.577 117.985 118.700 -0.230 0.000 3.171 155 N HA 0.241 4.981 4.740 -0.000 0.000 0.239 155 N C -2.238 173.073 175.510 -0.331 0.000 1.275 155 N CA -0.393 52.557 53.050 -0.166 0.000 0.920 155 N CB 1.676 40.117 38.487 -0.077 0.000 1.554 155 N HN 0.143 nan 8.380 nan 0.000 0.504 156 Y N 0.953 121.236 120.300 -0.028 0.000 2.536 156 Y HA 0.271 4.821 4.550 -0.000 0.000 0.347 156 Y C 0.123 176.000 175.900 -0.038 0.000 1.000 156 Y CA -0.317 57.756 58.100 -0.045 0.000 1.051 156 Y CB 1.543 39.963 38.460 -0.067 0.000 1.259 156 Y HN 0.544 nan 8.280 nan 0.000 0.468 157 E N 1.483 121.766 120.200 0.137 0.000 2.369 157 E HA -0.188 4.162 4.350 -0.000 0.000 0.165 157 E C -2.571 174.053 176.600 0.040 0.000 1.622 157 E CA -0.244 56.194 56.400 0.064 0.000 0.660 157 E CB -1.118 28.611 29.700 0.047 0.000 1.085 157 E HN 0.272 nan 8.360 nan 0.000 0.346 158 P HA 0.284 nan 4.420 nan 0.000 0.283 158 P C -0.305 176.994 177.300 -0.001 0.000 1.271 158 P CA -0.927 62.186 63.100 0.021 0.000 0.841 158 P CB 0.911 32.619 31.700 0.013 0.000 1.122 159 L N 1.055 122.274 121.223 -0.008 0.000 2.490 159 L HA 0.138 4.478 4.340 -0.000 0.000 0.274 159 L C 0.084 176.902 176.870 -0.086 0.000 1.201 159 L CA 1.034 55.825 54.840 -0.080 0.000 0.869 159 L CB -0.412 41.626 42.059 -0.034 0.000 1.123 159 L HN 0.344 nan 8.230 nan 0.000 0.484 160 E N 3.626 123.733 120.200 -0.155 0.000 2.256 160 E HA 0.556 4.906 4.350 -0.000 0.000 0.268 160 E C -1.574 174.930 176.600 -0.161 0.000 0.877 160 E CA -0.739 55.594 56.400 -0.113 0.000 0.757 160 E CB 2.330 31.977 29.700 -0.089 0.000 1.183 160 E HN 0.404 nan 8.360 nan 0.000 0.418 161 V N 4.352 124.175 119.914 -0.152 0.000 2.577 161 V HA 0.420 4.540 4.120 -0.000 0.000 0.303 161 V C -0.590 175.339 176.094 -0.275 0.000 1.042 161 V CA -0.698 61.448 62.300 -0.257 0.000 0.872 161 V CB 1.574 33.176 31.823 -0.369 0.000 0.998 161 V HN 0.531 nan 8.190 nan 0.000 0.423 162 L N 4.498 125.591 121.223 -0.218 0.000 2.329 162 L HA 0.611 4.951 4.340 -0.000 0.000 0.279 162 L C -0.303 176.482 176.870 -0.142 0.000 1.014 162 L CA -0.538 54.226 54.840 -0.126 0.000 0.814 162 L CB 1.594 43.645 42.059 -0.014 0.000 1.257 162 L HN 0.689 nan 8.230 nan 0.000 0.424 163 H N 4.282 123.220 119.070 -0.220 0.000 2.489 163 H HA 0.560 5.116 4.556 -0.000 0.000 0.343 163 H C -1.312 174.008 175.328 -0.014 0.000 1.086 163 H CA -0.772 55.169 56.048 -0.178 0.000 1.198 163 H CB 1.944 31.585 29.762 -0.200 0.000 1.490 163 H HN 0.501 nan 8.280 nan 0.000 0.504 164 I N 7.986 128.407 120.570 -0.247 0.000 2.448 164 I HA 0.225 4.394 4.170 -0.000 0.000 0.281 164 I C -2.377 173.454 176.117 -0.477 0.000 1.027 164 I CA -2.101 59.000 61.300 -0.332 0.000 1.111 164 I CB 1.920 39.781 38.000 -0.231 0.000 1.236 164 I HN 0.408 nan 8.210 nan 0.000 0.452 165 P HA 0.135 nan 4.420 nan 0.000 0.272 165 P C -0.659 176.462 177.300 -0.297 0.000 1.223 165 P CA -0.147 62.736 63.100 -0.362 0.000 0.784 165 P CB 1.232 32.795 31.700 -0.230 0.000 0.923 166 I N 3.243 123.633 120.570 -0.299 0.000 2.337 166 I HA 0.105 4.275 4.170 -0.000 0.000 0.285 166 I C 1.044 176.884 176.117 -0.462 0.000 1.041 166 I CA 0.062 61.035 61.300 -0.544 0.000 1.199 166 I CB 0.391 38.011 38.000 -0.634 0.000 1.370 166 I HN 0.249 nan 8.210 nan 0.000 0.470 167 D N 5.070 125.272 120.400 -0.331 0.000 2.348 167 D HA 0.011 4.651 4.640 -0.000 0.000 0.211 167 D C 0.633 176.881 176.300 -0.086 0.000 0.998 167 D CA 0.739 54.654 54.000 -0.141 0.000 0.873 167 D CB 0.345 41.131 40.800 -0.024 0.000 0.925 167 D HN 0.430 nan 8.370 nan 0.000 0.524 168 F N 0.259 120.126 119.950 -0.140 0.000 2.403 168 F HA 0.575 5.102 4.527 -0.000 0.000 0.326 168 F C 0.480 176.212 175.800 -0.114 0.000 1.099 168 F CA -1.677 56.246 58.000 -0.129 0.000 1.036 168 F CB 0.418 39.319 39.000 -0.166 0.000 1.336 168 F HN -0.482 nan 8.300 nan 0.000 0.497 169 K N 1.371 121.851 120.400 0.133 0.000 2.297 169 K HA 0.465 4.785 4.320 -0.000 0.000 0.286 169 K C -1.604 175.040 176.600 0.072 0.000 1.053 169 K CA -0.257 56.059 56.287 0.047 0.000 0.940 169 K CB 0.662 33.205 32.500 0.072 0.000 1.019 169 K HN 0.730 nan 8.250 nan 0.000 0.475 170 L N 5.146 126.355 121.223 -0.022 0.000 2.485 170 L HA 0.367 4.707 4.340 -0.000 0.000 0.260 170 L C -1.436 175.505 176.870 0.117 0.000 0.998 170 L CA -0.260 54.591 54.840 0.018 0.000 0.883 170 L CB 1.178 43.132 42.059 -0.174 0.000 1.196 170 L HN 0.687 nan 8.230 nan 0.000 0.443 171 D N 5.075 125.587 120.400 0.187 0.000 2.424 171 D HA 0.344 4.984 4.640 -0.000 0.000 0.244 171 D C -0.137 176.337 176.300 0.290 0.000 1.134 171 D CA 0.706 54.826 54.000 0.200 0.000 0.881 171 D CB 1.561 42.474 40.800 0.190 0.000 1.191 171 D HN 0.408 nan 8.370 nan 0.000 0.445 172 I N 2.119 122.814 120.570 0.208 0.000 2.545 172 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 172 I C -0.905 175.256 176.117 0.073 0.000 1.040 172 I CA -0.930 60.469 61.300 0.166 0.000 1.068 172 I CB 1.966 40.064 38.000 0.163 0.000 1.251 172 I HN -0.032 nan 8.210 nan 0.000 0.424 173 L N 6.647 127.877 121.223 0.011 0.000 2.362 173 L HA 0.572 4.912 4.340 -0.000 0.000 0.275 173 L C -0.622 176.232 176.870 -0.027 0.000 0.998 173 L CA -0.575 54.272 54.840 0.012 0.000 0.820 173 L CB 1.770 43.846 42.059 0.030 0.000 1.270 173 L HN 0.305 nan 8.230 nan 0.000 0.415 174 I N 2.937 123.502 120.570 -0.010 0.000 2.436 174 I HA 0.584 4.753 4.170 -0.000 0.000 0.289 174 I C -0.026 176.084 176.117 -0.012 0.000 1.010 174 I CA -0.664 60.620 61.300 -0.026 0.000 1.098 174 I CB 1.769 39.755 38.000 -0.023 0.000 1.266 174 I HN 0.631 nan 8.210 nan 0.000 0.434 175 A N 7.771 130.574 122.820 -0.028 0.000 2.288 175 A HA 0.802 5.122 4.320 -0.000 0.000 0.320 175 A C -0.408 177.089 177.584 -0.145 0.000 1.217 175 A CA -0.453 51.571 52.037 -0.022 0.000 0.840 175 A CB 0.596 19.625 19.000 0.048 0.000 1.179 175 A HN 0.650 nan 8.150 nan 0.000 0.504 176 I N 4.403 124.895 120.570 -0.132 0.000 2.388 176 I HA 0.249 4.418 4.170 -0.000 0.000 0.281 176 I C -2.379 173.599 176.117 -0.231 0.000 1.046 176 I CA -1.919 59.278 61.300 -0.171 0.000 1.187 176 I CB 1.523 39.476 38.000 -0.077 0.000 1.351 176 I HN 0.398 nan 8.210 nan 0.000 0.472 177 P HA 0.080 nan 4.420 nan 0.000 0.269 177 P C 0.273 177.526 177.300 -0.079 0.000 1.217 177 P CA -0.114 62.755 63.100 -0.385 0.000 0.783 177 P CB 0.648 32.046 31.700 -0.504 0.000 0.898 178 N N 0.464 119.194 118.700 0.049 0.000 2.467 178 N HA 0.022 4.762 4.740 -0.000 0.000 0.184 178 N C 0.793 176.313 175.510 0.018 0.000 1.106 178 N CA 0.349 53.420 53.050 0.035 0.000 0.892 178 N CB -0.410 38.114 38.487 0.062 0.000 0.969 178 N HN 0.466 nan 8.380 nan 0.000 0.454 179 I N -1.137 119.442 120.570 0.015 0.000 3.021 179 I HA 0.321 4.491 4.170 -0.000 0.000 0.303 179 I C 0.449 176.553 176.117 -0.023 0.000 1.044 179 I CA -0.780 60.523 61.300 0.006 0.000 1.266 179 I CB 1.188 39.199 38.000 0.019 0.000 1.447 179 I HN -0.158 nan 8.210 nan 0.000 0.593 180 S N 3.115 118.805 115.700 -0.018 0.000 2.634 180 S HA 0.764 5.234 4.470 -0.000 0.000 0.296 180 S C -0.731 173.853 174.600 -0.027 0.000 1.104 180 S CA -0.848 57.336 58.200 -0.027 0.000 0.920 180 S CB 1.869 65.059 63.200 -0.017 0.000 1.111 180 S HN 0.609 nan 8.310 nan 0.000 0.493 181 I N 2.100 122.649 120.570 -0.034 0.000 2.466 181 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 181 I C -0.351 175.752 176.117 -0.024 0.000 1.026 181 I CA -0.633 60.648 61.300 -0.032 0.000 1.078 181 I CB 1.875 39.845 38.000 -0.050 0.000 1.249 181 I HN 0.764 nan 8.210 nan 0.000 0.429 182 N N 4.382 123.073 118.700 -0.015 0.000 2.442 182 N HA 0.068 4.808 4.740 -0.000 0.000 0.265 182 N C 0.701 176.204 175.510 -0.011 0.000 1.138 182 N CA 0.168 53.213 53.050 -0.010 0.000 0.956 182 N CB 1.406 39.891 38.487 -0.004 0.000 1.067 182 N HN 0.582 nan 8.380 nan 0.000 0.474 183 T N 4.102 118.648 114.554 -0.013 0.000 2.759 183 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 183 T C 1.597 176.291 174.700 -0.010 0.000 1.042 183 T CA 1.262 63.351 62.100 -0.017 0.000 1.140 183 T CB 0.124 68.975 68.868 -0.029 0.000 0.864 183 T HN 0.588 nan 8.240 nan 0.000 0.455 184 K N 0.990 121.389 120.400 -0.001 0.000 2.057 184 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 184 K C 2.388 178.992 176.600 0.006 0.000 1.049 184 K CA 1.335 57.627 56.287 0.008 0.000 0.931 184 K CB -0.122 32.386 32.500 0.012 0.000 0.714 184 K HN 0.491 nan 8.250 nan 0.000 0.440 185 E N 0.646 120.846 120.200 0.002 0.000 2.106 185 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 185 E C 2.083 178.681 176.600 -0.003 0.000 0.984 185 E CA 0.850 57.249 56.400 -0.000 0.000 0.806 185 E CB -0.102 29.597 29.700 -0.002 0.000 0.750 185 E HN 0.318 nan 8.360 nan 0.000 0.458 186 A N 1.514 124.330 122.820 -0.006 0.000 1.978 186 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 186 A C 2.043 179.626 177.584 -0.002 0.000 1.170 186 A CA 1.247 53.278 52.037 -0.010 0.000 0.636 186 A CB -0.306 18.685 19.000 -0.014 0.000 0.810 186 A HN 0.080 nan 8.150 nan 0.000 0.448 187 R N -0.717 119.790 120.500 0.012 0.000 2.100 187 R HA -0.027 4.313 4.340 -0.000 0.000 0.220 187 R C 2.036 178.344 176.300 0.014 0.000 1.091 187 R CA 1.203 57.321 56.100 0.030 0.000 0.986 187 R CB -0.252 30.075 30.300 0.044 0.000 0.888 187 R HN 0.645 nan 8.270 nan 0.000 0.444 188 E N 1.145 121.350 120.200 0.009 0.000 2.118 188 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 188 E C 1.922 178.519 176.600 -0.006 0.000 0.992 188 E CA 1.499 57.902 56.400 0.004 0.000 0.804 188 E CB -0.246 29.456 29.700 0.004 0.000 0.741 188 E HN 0.482 nan 8.360 nan 0.000 0.458 189 I N -0.989 119.574 120.570 -0.011 0.000 3.176 189 I HA 0.009 4.179 4.170 -0.000 0.000 0.275 189 I C 0.512 176.609 176.117 -0.033 0.000 1.298 189 I CA 0.077 61.367 61.300 -0.018 0.000 1.445 189 I CB -0.160 37.831 38.000 -0.015 0.000 1.075 189 I HN -0.107 nan 8.210 nan 0.000 0.482 190 L N 2.070 123.266 121.223 -0.045 0.000 2.452 190 L HA 0.318 4.657 4.340 -0.000 0.000 0.267 190 L C -1.851 174.981 176.870 -0.064 0.000 1.188 190 L CA -1.754 53.037 54.840 -0.082 0.000 0.821 190 L CB -0.370 41.613 42.059 -0.127 0.000 1.102 190 L HN -0.032 nan 8.230 nan 0.000 0.470 191 P HA 0.052 nan 4.420 nan 0.000 0.269 191 P C -0.148 177.127 177.300 -0.042 0.000 1.209 191 P CA -0.282 62.786 63.100 -0.053 0.000 0.776 191 P CB 0.539 32.202 31.700 -0.062 0.000 0.876 192 K N 0.627 121.013 120.400 -0.024 0.000 2.305 192 K HA 0.219 4.539 4.320 -0.000 0.000 0.199 192 K C 0.734 177.328 176.600 -0.010 0.000 1.047 192 K CA 0.627 56.907 56.287 -0.011 0.000 0.976 192 K CB 0.112 32.609 32.500 -0.006 0.000 0.765 192 K HN 0.554 nan 8.250 nan 0.000 0.474 193 A N 0.550 123.360 122.820 -0.017 0.000 2.498 193 A HA 0.613 4.932 4.320 -0.000 0.000 0.298 193 A C -1.249 176.321 177.584 -0.023 0.000 1.075 193 A CA -0.633 51.395 52.037 -0.014 0.000 0.714 193 A CB 2.055 21.050 19.000 -0.010 0.000 1.299 193 A HN -0.084 nan 8.150 nan 0.000 0.407 194 V N 0.561 120.462 119.914 -0.021 0.000 2.914 194 V HA 0.809 4.929 4.120 -0.000 0.000 0.314 194 V C 0.651 176.733 176.094 -0.020 0.000 1.084 194 V CA 0.214 62.498 62.300 -0.027 0.000 0.963 194 V CB 1.981 33.784 31.823 -0.033 0.000 1.025 194 V HN 1.591 nan 8.190 nan 0.000 0.432 195 G N 2.995 111.782 108.800 -0.022 0.000 2.527 195 G HA2 0.337 4.297 3.960 -0.000 0.000 0.248 195 G HA3 0.337 4.297 3.960 -0.000 0.000 0.248 195 G C 0.513 175.403 174.900 -0.016 0.000 1.231 195 G CA -0.190 44.899 45.100 -0.018 0.000 0.838 195 G HN 0.854 nan 8.290 nan 0.000 0.570 196 L N 0.939 122.154 121.223 -0.013 0.000 2.129 196 L HA -0.095 4.244 4.340 -0.000 0.000 0.212 196 L C 2.775 179.636 176.870 -0.015 0.000 1.087 196 L CA 2.091 56.924 54.840 -0.011 0.000 0.757 196 L CB -0.368 41.686 42.059 -0.009 0.000 0.896 196 L HN 0.775 nan 8.230 nan 0.000 0.434 197 K N -1.067 119.322 120.400 -0.018 0.000 2.148 197 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 197 K C 1.564 178.148 176.600 -0.026 0.000 1.050 197 K CA 1.593 57.867 56.287 -0.022 0.000 0.942 197 K CB -0.060 32.427 32.500 -0.021 0.000 0.724 197 K HN 0.365 nan 8.250 nan 0.000 0.446 198 D N 0.720 121.104 120.400 -0.027 0.000 2.194 198 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 198 D C 1.886 178.168 176.300 -0.029 0.000 0.964 198 D CA 0.580 54.561 54.000 -0.032 0.000 0.846 198 D CB 0.023 40.802 40.800 -0.035 0.000 0.962 198 D HN 0.189 nan 8.370 nan 0.000 0.490 199 L N 0.895 122.106 121.223 -0.021 0.000 2.017 199 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 199 L C 2.155 179.014 176.870 -0.018 0.000 1.073 199 L CA 1.445 56.277 54.840 -0.014 0.000 0.745 199 L CB -0.544 41.511 42.059 -0.007 0.000 0.894 199 L HN -0.175 nan 8.230 nan 0.000 0.432 200 V N 0.397 120.298 119.914 -0.022 0.000 2.358 200 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 200 V C 2.451 178.519 176.094 -0.043 0.000 1.047 200 V CA 1.970 64.254 62.300 -0.027 0.000 1.035 200 V CB -1.057 30.751 31.823 -0.026 0.000 0.658 200 V HN 0.665 nan 8.190 nan 0.000 0.452 201 N N 0.824 119.494 118.700 -0.050 0.000 2.058 201 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 201 N C 1.585 177.046 175.510 -0.082 0.000 1.037 201 N CA 2.052 55.059 53.050 -0.073 0.000 0.848 201 N CB -0.238 38.211 38.487 -0.063 0.000 1.021 201 N HN 0.445 nan 8.380 nan 0.000 0.422 202 N N -0.452 118.214 118.700 -0.057 0.000 2.188 202 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 202 N C 1.631 177.117 175.510 -0.041 0.000 1.018 202 N CA 0.757 53.776 53.050 -0.051 0.000 0.858 202 N CB -0.410 38.055 38.487 -0.037 0.000 0.989 202 N HN 0.076 nan 8.380 nan 0.000 0.426 203 V N 0.365 120.263 119.914 -0.026 0.000 2.295 203 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 203 V C 2.311 178.405 176.094 -0.001 0.000 1.049 203 V CA 2.124 64.424 62.300 -0.001 0.000 1.024 203 V CB -1.206 30.620 31.823 0.005 0.000 0.648 203 V HN 0.391 nan 8.190 nan 0.000 0.447 204 G N -0.311 108.464 108.800 -0.042 0.000 2.418 204 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 204 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 204 G C 1.646 176.471 174.900 -0.125 0.000 1.158 204 G CA 0.577 45.633 45.100 -0.072 0.000 0.771 204 G HN 0.364 nan 8.290 nan 0.000 0.545 205 K N 0.907 121.189 120.400 -0.197 0.000 2.103 205 K HA 0.137 4.456 4.320 -0.000 0.000 0.204 205 K C 2.847 179.472 176.600 0.041 0.000 1.052 205 K CA 1.057 57.165 56.287 -0.299 0.000 0.945 205 K CB -0.661 31.668 32.500 -0.285 0.000 0.722 205 K HN 0.266 nan 8.250 nan 0.000 0.443 206 A N 0.966 123.836 122.820 0.083 0.000 1.873 206 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 206 A C 2.616 180.436 177.584 0.395 0.000 1.186 206 A CA 1.566 53.759 52.037 0.260 0.000 0.616 206 A CB -1.008 18.029 19.000 0.061 0.000 0.823 206 A HN 0.354 nan 8.150 nan 0.000 0.442 207 C N -0.871 118.579 119.300 0.249 0.000 2.422 207 C HA 0.001 4.461 4.460 -0.000 0.000 0.279 207 C C 2.934 178.098 174.990 0.289 0.000 1.305 207 C CA 0.572 59.743 59.018 0.254 0.000 1.757 207 C CB -1.599 26.236 27.740 0.158 0.000 1.962 207 C HN 0.716 nan 8.230 nan 0.000 0.499 208 G N 0.000 108.978 108.800 0.296 0.000 2.408 208 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 208 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 208 G C 1.596 176.771 174.900 0.459 0.000 1.150 208 G CA 0.583 45.952 45.100 0.449 0.000 0.776 208 G HN 0.504 nan 8.290 nan 0.000 0.542 209 M N 0.061 119.914 119.600 0.422 0.000 2.175 209 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 209 M C 2.639 179.078 176.300 0.232 0.000 1.063 209 M CA 0.807 56.281 55.300 0.289 0.000 1.119 209 M CB -0.229 32.473 32.600 0.170 0.000 1.377 209 M HN 0.107 nan 8.290 nan 0.000 0.415 210 V N -0.575 119.473 119.914 0.224 0.000 2.307 210 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 210 V C 2.134 178.367 176.094 0.232 0.000 1.045 210 V CA 1.964 64.344 62.300 0.133 0.000 1.024 210 V CB -0.916 31.067 31.823 0.267 0.000 0.651 210 V HN 0.455 nan 8.190 nan 0.000 0.449 211 Y N 1.519 121.931 120.300 0.186 0.000 2.165 211 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 211 Y C 2.373 178.324 175.900 0.086 0.000 1.155 211 Y CA 1.800 60.003 58.100 0.172 0.000 1.164 211 Y CB -0.416 38.125 38.460 0.135 0.000 0.978 211 Y HN 0.156 nan 8.280 nan 0.000 0.513 212 A N 0.546 123.527 122.820 0.267 0.000 1.933 212 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 212 A C 2.255 179.744 177.584 -0.158 0.000 1.175 212 A CA 1.852 53.930 52.037 0.069 0.000 0.628 212 A CB -1.066 18.024 19.000 0.150 0.000 0.814 212 A HN 0.597 nan 8.150 nan 0.000 0.444 213 L N -2.423 118.677 121.223 -0.205 0.000 2.056 213 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 213 L C 2.502 179.165 176.870 -0.344 0.000 1.078 213 L CA 1.371 55.981 54.840 -0.383 0.000 0.749 213 L CB -0.669 41.007 42.059 -0.638 0.000 0.901 213 L HN 0.471 nan 8.230 nan 0.000 0.433 214 Y N -0.220 119.950 120.300 -0.217 0.000 2.403 214 Y HA -0.140 4.410 4.550 -0.000 0.000 0.291 214 Y C 2.077 177.802 175.900 -0.293 0.000 1.143 214 Y CA 0.849 58.819 58.100 -0.216 0.000 1.257 214 Y CB -0.092 38.249 38.460 -0.199 0.000 0.984 214 Y HN 0.261 nan 8.280 nan 0.000 0.550 215 N N 0.281 118.820 118.700 -0.269 0.000 2.235 215 N HA 0.015 4.755 4.740 -0.000 0.000 0.209 215 N C -0.314 174.974 175.510 -0.370 0.000 1.122 215 N CA 0.211 53.061 53.050 -0.334 0.000 0.845 215 N CB 0.227 38.425 38.487 -0.482 0.000 1.004 215 N HN 0.242 nan 8.380 nan 0.000 0.499 216 K N 1.147 121.248 120.400 -0.498 0.000 3.071 216 K HA -0.178 4.142 4.320 -0.000 0.000 0.262 216 K C -0.654 175.479 176.600 -0.779 0.000 0.977 216 K CA 0.507 56.219 56.287 -0.959 0.000 0.721 216 K CB -1.070 30.892 32.500 -0.898 0.000 1.293 216 K HN 0.173 nan 8.250 nan 0.000 0.475 217 D N 1.072 121.158 120.400 -0.523 0.000 2.485 217 D HA 0.142 4.782 4.640 -0.000 0.000 0.229 217 D C 0.770 176.866 176.300 -0.339 0.000 1.101 217 D CA -0.342 53.445 54.000 -0.355 0.000 0.906 217 D CB 0.756 41.446 40.800 -0.183 0.000 1.019 217 D HN 0.111 nan 8.370 nan 0.000 0.516 218 K N 0.830 120.934 120.400 -0.493 0.000 2.097 218 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 218 K C 1.857 178.273 176.600 -0.306 0.000 1.049 218 K CA 0.759 56.703 56.287 -0.572 0.000 0.933 218 K CB 0.187 31.974 32.500 -1.188 0.000 0.717 218 K HN 0.181 nan 8.250 nan 0.000 0.442 219 S N 1.476 117.081 115.700 -0.158 0.000 2.356 219 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 219 S C 1.853 176.478 174.600 0.042 0.000 1.032 219 S CA 1.032 59.325 58.200 0.155 0.000 1.005 219 S CB -0.222 63.072 63.200 0.156 0.000 0.867 219 S HN 0.176 nan 8.310 nan 0.000 0.449 220 L N 0.823 122.004 121.223 -0.071 0.000 2.017 220 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 220 L C 1.922 178.674 176.870 -0.197 0.000 1.073 220 L CA 1.661 56.360 54.840 -0.234 0.000 0.745 220 L CB -0.853 41.070 42.059 -0.227 0.000 0.894 220 L HN 0.301 nan 8.230 nan 0.000 0.432 221 F N 0.321 120.155 119.950 -0.194 0.000 2.069 221 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 221 F C 2.216 178.026 175.800 0.016 0.000 1.113 221 F CA 2.018 59.951 58.000 -0.112 0.000 1.214 221 F CB -0.951 37.926 39.000 -0.206 0.000 0.978 221 F HN 0.140 nan 8.300 nan 0.000 0.474 222 G N -0.375 108.554 108.800 0.215 0.000 2.422 222 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 222 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 222 G C 1.779 176.786 174.900 0.177 0.000 1.146 222 G CA 0.762 46.017 45.100 0.260 0.000 0.769 222 G HN 0.380 nan 8.290 nan 0.000 0.547 223 R N -0.814 119.762 120.500 0.127 0.000 2.073 223 R HA 0.024 4.363 4.340 -0.000 0.000 0.229 223 R C 2.230 178.677 176.300 0.246 0.000 1.120 223 R CA 0.952 57.139 56.100 0.145 0.000 0.967 223 R CB -0.423 29.932 30.300 0.091 0.000 0.862 223 R HN 0.539 nan 8.270 nan 0.000 0.436 224 Y N -0.136 120.181 120.300 0.028 0.000 2.293 224 Y HA -0.236 4.314 4.550 -0.000 0.000 0.291 224 Y C 2.515 178.410 175.900 -0.008 0.000 1.137 224 Y CA 0.656 58.761 58.100 0.008 0.000 1.202 224 Y CB -0.065 38.399 38.460 0.006 0.000 0.990 224 Y HN 0.213 nan 8.280 nan 0.000 0.537 225 M N 0.003 119.668 119.600 0.108 0.000 2.202 225 M HA -0.258 4.222 4.480 -0.000 0.000 0.262 225 M C 1.493 177.864 176.300 0.117 0.000 1.063 225 M CA 1.701 57.037 55.300 0.059 0.000 1.097 225 M CB -0.060 32.550 32.600 0.017 0.000 1.382 225 M HN 0.248 nan 8.290 nan 0.000 0.413 226 M N -0.599 119.082 119.600 0.136 0.000 2.563 226 M HA 0.036 4.516 4.480 -0.000 0.000 0.231 226 M C 1.401 177.764 176.300 0.106 0.000 1.136 226 M CA 0.306 55.683 55.300 0.128 0.000 1.026 226 M CB -0.032 32.645 32.600 0.128 0.000 1.597 226 M HN 0.348 nan 8.290 nan 0.000 0.495 227 S N -1.645 114.110 115.700 0.092 0.000 2.575 227 S HA 0.015 4.485 4.470 -0.000 0.000 0.215 227 S C 0.297 174.912 174.600 0.025 0.000 0.966 227 S CA -0.410 57.820 58.200 0.051 0.000 0.911 227 S CB -0.380 62.830 63.200 0.016 0.000 0.780 227 S HN 0.379 nan 8.310 nan 0.000 0.514 228 D N 1.874 122.296 120.400 0.037 0.000 2.383 228 D HA 0.208 4.848 4.640 -0.000 0.000 0.252 228 D C 0.675 176.985 176.300 0.017 0.000 1.166 228 D CA 0.038 54.047 54.000 0.014 0.000 0.879 228 D CB 0.756 41.566 40.800 0.016 0.000 1.164 228 D HN -0.082 nan 8.370 nan 0.000 0.462 229 K N 2.950 123.345 120.400 -0.007 0.000 2.374 229 K HA 0.129 4.449 4.320 -0.000 0.000 0.202 229 K C 0.997 177.580 176.600 -0.027 0.000 1.040 229 K CA 0.025 56.308 56.287 -0.006 0.000 1.085 229 K CB 0.750 33.241 32.500 -0.015 0.000 0.873 229 K HN 0.294 nan 8.250 nan 0.000 0.539 230 V N 0.179 120.060 119.914 -0.054 0.000 2.581 230 V HA 0.016 4.136 4.120 -0.000 0.000 0.240 230 V C 1.773 177.787 176.094 -0.134 0.000 1.054 230 V CA 0.961 63.204 62.300 -0.094 0.000 1.076 230 V CB -0.007 31.741 31.823 -0.125 0.000 0.748 230 V HN 0.002 nan 8.190 nan 0.000 0.474 231 I N -0.757 119.711 120.570 -0.171 0.000 2.947 231 I HA 0.034 4.204 4.170 -0.000 0.000 0.263 231 I C 2.413 178.476 176.117 -0.091 0.000 1.130 231 I CA 0.778 61.946 61.300 -0.220 0.000 1.448 231 I CB -0.294 37.445 38.000 -0.435 0.000 1.222 231 I HN 0.168 nan 8.210 nan 0.000 0.453 232 E N 1.887 122.070 120.200 -0.028 0.000 2.085 232 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 232 E C -0.637 176.049 176.600 0.144 0.000 0.994 232 E CA 1.869 58.296 56.400 0.045 0.000 0.801 232 E CB -1.065 28.695 29.700 0.099 0.000 0.743 232 E HN 0.248 nan 8.360 nan 0.000 0.453 233 P HA -0.085 nan 4.420 nan 0.000 0.222 233 P C 1.549 178.980 177.300 0.218 0.000 1.147 233 P CA 0.792 64.049 63.100 0.263 0.000 0.790 233 P CB 0.112 31.875 31.700 0.105 0.000 0.780 234 V N -0.369 119.601 119.914 0.093 0.000 2.379 234 V HA -0.105 4.014 4.120 -0.000 0.000 0.243 234 V C 2.326 178.451 176.094 0.051 0.000 1.035 234 V CA 1.586 63.916 62.300 0.050 0.000 1.035 234 V CB -0.814 30.999 31.823 -0.016 0.000 0.673 234 V HN 0.013 nan 8.190 nan 0.000 0.457 235 R N 0.409 120.911 120.500 0.004 0.000 2.148 235 R HA 0.005 4.344 4.340 -0.000 0.000 0.223 235 R C 2.343 178.587 176.300 -0.094 0.000 1.088 235 R CA 1.005 57.076 56.100 -0.049 0.000 0.985 235 R CB -0.620 29.625 30.300 -0.090 0.000 0.880 235 R HN 0.567 nan 8.270 nan 0.000 0.451 236 G N 1.389 110.153 108.800 -0.060 0.000 2.470 236 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 236 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 236 G C 1.125 176.038 174.900 0.021 0.000 1.121 236 G CA 0.419 45.363 45.100 -0.259 0.000 0.766 236 G HN 0.261 nan 8.290 nan 0.000 0.553 237 K N -0.297 120.261 120.400 0.264 0.000 2.504 237 K HA 0.208 4.527 4.320 -0.000 0.000 0.195 237 K C 1.802 178.472 176.600 0.117 0.000 1.036 237 K CA 0.088 56.544 56.287 0.283 0.000 0.984 237 K CB 0.004 32.634 32.500 0.217 0.000 0.788 237 K HN 0.314 nan 8.250 nan 0.000 0.488 238 L N 0.688 121.930 121.223 0.031 0.000 2.567 238 L HA 0.157 4.497 4.340 -0.000 0.000 0.225 238 L C 0.466 177.327 176.870 -0.015 0.000 1.119 238 L CA 0.144 54.984 54.840 0.001 0.000 0.871 238 L CB 0.181 42.219 42.059 -0.034 0.000 1.036 238 L HN 0.058 nan 8.230 nan 0.000 0.459 239 I N 0.923 121.469 120.570 -0.039 0.000 2.359 239 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 239 I C -2.235 173.928 176.117 0.077 0.000 1.018 239 I CA -2.082 59.198 61.300 -0.034 0.000 1.173 239 I CB 1.067 38.950 38.000 -0.195 0.000 1.326 239 I HN -0.256 nan 8.210 nan 0.000 0.462 240 P HA 0.002 nan 4.420 nan 0.000 0.262 240 P C 0.074 177.461 177.300 0.146 0.000 1.182 240 P CA 0.448 63.638 63.100 0.151 0.000 0.761 240 P CB 0.217 32.017 31.700 0.167 0.000 0.795 241 N N 0.340 119.076 118.700 0.061 0.000 2.815 241 N HA -0.289 4.451 4.740 -0.000 0.000 0.247 241 N C 0.788 176.212 175.510 -0.144 0.000 1.030 241 N CA 0.952 53.949 53.050 -0.089 0.000 0.881 241 N CB -1.828 36.493 38.487 -0.276 0.000 1.134 241 N HN 0.526 nan 8.380 nan 0.000 0.582 242 Y N 0.671 120.861 120.300 -0.184 0.000 2.128 242 Y HA -0.129 4.421 4.550 -0.000 0.000 0.284 242 Y C 2.079 177.761 175.900 -0.364 0.000 1.154 242 Y CA 2.051 59.960 58.100 -0.318 0.000 1.149 242 Y CB -0.766 37.406 38.460 -0.480 0.000 0.976 242 Y HN 0.160 nan 8.280 nan 0.000 0.505 243 F N 0.254 120.074 119.950 -0.216 0.000 2.259 243 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 243 F C 2.532 178.181 175.800 -0.252 0.000 1.088 243 F CA 1.559 59.374 58.000 -0.308 0.000 1.358 243 F CB -0.380 38.547 39.000 -0.120 0.000 1.040 243 F HN -0.064 nan 8.300 nan 0.000 0.505 244 K N 1.015 121.380 120.400 -0.059 0.000 2.057 244 K HA -0.142 4.177 4.320 -0.000 0.000 0.206 244 K C 1.956 178.440 176.600 -0.194 0.000 1.050 244 K CA 1.284 57.513 56.287 -0.097 0.000 0.935 244 K CB -0.246 32.197 32.500 -0.095 0.000 0.715 244 K HN 0.221 nan 8.250 nan 0.000 0.439 245 I N 1.046 121.414 120.570 -0.337 0.000 2.179 245 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 245 I C 2.144 178.137 176.117 -0.207 0.000 1.088 245 I CA 1.376 62.495 61.300 -0.302 0.000 1.357 245 I CB -0.168 37.647 38.000 -0.308 0.000 1.051 245 I HN 0.151 nan 8.210 nan 0.000 0.409 246 K N 0.318 120.540 120.400 -0.297 0.000 2.063 246 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 246 K C 2.088 178.614 176.600 -0.123 0.000 1.048 246 K CA 1.754 57.900 56.287 -0.236 0.000 0.928 246 K CB -0.165 32.138 32.500 -0.328 0.000 0.713 246 K HN 0.128 nan 8.250 nan 0.000 0.442 247 E N 1.417 121.557 120.200 -0.099 0.000 2.072 247 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 247 E C 1.525 178.094 176.600 -0.053 0.000 0.985 247 E CA 1.498 57.865 56.400 -0.056 0.000 0.801 247 E CB 0.062 29.743 29.700 -0.033 0.000 0.750 247 E HN 0.261 nan 8.360 nan 0.000 0.452 248 E N -0.585 119.586 120.200 -0.048 0.000 2.150 248 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 248 E C 1.730 178.301 176.600 -0.048 0.000 0.985 248 E CA 1.325 57.710 56.400 -0.025 0.000 0.814 248 E CB 0.127 29.844 29.700 0.029 0.000 0.752 248 E HN 0.357 nan 8.360 nan 0.000 0.466 249 V N -1.760 118.118 119.914 -0.061 0.000 3.621 249 V HA 0.126 4.245 4.120 -0.000 0.000 0.285 249 V C 1.792 177.823 176.094 -0.105 0.000 1.346 249 V CA 0.074 62.327 62.300 -0.078 0.000 1.104 249 V CB 0.048 31.845 31.823 -0.044 0.000 0.913 249 V HN 0.057 nan 8.190 nan 0.000 0.432 250 K N 1.545 121.890 120.400 -0.091 0.000 2.044 250 K HA -0.303 4.017 4.320 -0.000 0.000 0.224 250 K C 1.302 177.841 176.600 -0.102 0.000 1.056 250 K CA 2.733 58.972 56.287 -0.079 0.000 0.962 250 K CB -0.235 32.226 32.500 -0.065 0.000 0.730 250 K HN 0.635 nan 8.250 nan 0.000 0.453 251 D N -0.726 119.576 120.400 -0.163 0.000 2.368 251 D HA 0.030 4.670 4.640 -0.000 0.000 0.218 251 D C 0.582 176.682 176.300 -0.333 0.000 1.112 251 D CA 0.337 54.223 54.000 -0.189 0.000 0.834 251 D CB 0.537 41.239 40.800 -0.163 0.000 0.953 251 D HN 0.300 nan 8.370 nan 0.000 0.505 252 K N 0.343 120.518 120.400 -0.376 0.000 2.358 252 K HA 0.117 4.436 4.320 -0.000 0.000 0.197 252 K C 0.610 177.115 176.600 -0.158 0.000 1.025 252 K CA 0.052 56.044 56.287 -0.492 0.000 1.104 252 K CB 1.510 33.649 32.500 -0.603 0.000 0.855 252 K HN -0.001 nan 8.250 nan 0.000 0.531 253 V N -2.974 116.865 119.914 -0.125 0.000 3.001 253 V HA 0.307 4.427 4.120 -0.000 0.000 0.314 253 V C 0.377 176.436 176.094 -0.059 0.000 1.099 253 V CA -0.948 61.320 62.300 -0.054 0.000 0.989 253 V CB 1.063 32.914 31.823 0.048 0.000 1.040 253 V HN 0.062 nan 8.190 nan 0.000 0.434 254 Y N 2.182 122.603 120.300 0.202 0.000 2.314 254 Y HA 0.507 5.057 4.550 -0.000 0.000 0.293 254 Y C 1.546 177.577 175.900 0.219 0.000 1.129 254 Y CA 1.427 59.644 58.100 0.195 0.000 1.201 254 Y CB 0.254 38.844 38.460 0.216 0.000 0.999 254 Y HN 1.024 nan 8.280 nan 0.000 0.541 255 G N -0.598 108.455 108.800 0.422 0.000 2.489 255 G HA2 0.468 4.428 3.960 -0.000 0.000 0.291 255 G HA3 0.468 4.428 3.960 -0.000 0.000 0.291 255 G C -2.158 172.898 174.900 0.261 0.000 1.487 255 G CA -0.613 44.689 45.100 0.337 0.000 0.795 255 G HN -0.013 nan 8.290 nan 0.000 0.513 256 I N -0.001 120.664 120.570 0.158 0.000 2.775 256 I HA 0.812 4.982 4.170 -0.000 0.000 0.295 256 I C -0.785 175.403 176.117 0.118 0.000 1.287 256 I CA -0.331 61.013 61.300 0.073 0.000 1.029 256 I CB 2.389 40.403 38.000 0.023 0.000 1.282 256 I HN 0.911 nan 8.210 nan 0.000 0.426 257 T N 5.852 120.482 114.554 0.126 0.000 2.665 257 T HA 0.526 4.876 4.350 -0.000 0.000 0.303 257 T C -1.219 173.547 174.700 0.109 0.000 1.334 257 T CA -0.526 61.689 62.100 0.192 0.000 1.011 257 T CB 1.082 70.047 68.868 0.162 0.000 1.573 257 T HN 0.417 nan 8.240 nan 0.000 0.492 258 I N 2.358 122.922 120.570 -0.009 0.000 2.474 258 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 258 I C 0.638 176.716 176.117 -0.063 0.000 1.048 258 I CA -0.197 60.998 61.300 -0.177 0.000 1.383 258 I CB 1.518 39.342 38.000 -0.293 0.000 1.412 258 I HN 0.427 nan 8.210 nan 0.000 0.531 259 S N 4.566 120.219 115.700 -0.078 0.000 2.465 259 S HA 0.541 5.010 4.470 -0.000 0.000 0.279 259 S C 0.577 175.160 174.600 -0.027 0.000 1.201 259 S CA 0.331 58.516 58.200 -0.026 0.000 1.053 259 S CB 0.219 63.397 63.200 -0.036 0.000 0.953 259 S HN 1.027 nan 8.310 nan 0.000 0.488 260 G N 4.371 113.178 108.800 0.012 0.000 2.611 260 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.301 260 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.301 260 G C 0.859 175.757 174.900 -0.004 0.000 1.233 260 G CA 0.584 45.688 45.100 0.006 0.000 0.993 260 G HN 1.733 nan 8.290 nan 0.000 0.553 261 S N 1.092 116.779 115.700 -0.021 0.000 2.634 261 S HA 0.501 4.971 4.470 -0.000 0.000 0.221 261 S C 1.544 176.099 174.600 -0.076 0.000 0.952 261 S CA 0.894 59.077 58.200 -0.029 0.000 0.930 261 S CB -0.189 62.999 63.200 -0.019 0.000 0.780 261 S HN 2.757 nan 8.310 nan 0.000 0.498 262 G N 2.591 111.331 108.800 -0.100 0.000 2.796 262 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.571 262 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.571 262 G C -2.442 172.384 174.900 -0.122 0.000 1.370 262 G CA -0.348 44.662 45.100 -0.151 0.000 0.856 262 G HN 0.206 nan 8.290 nan 0.000 0.538 263 P HA 0.173 nan 4.420 nan 0.000 0.255 263 P C 0.725 177.873 177.300 -0.254 0.000 1.248 263 P CA 0.426 63.403 63.100 -0.206 0.000 0.807 263 P CB 0.183 31.775 31.700 -0.180 0.000 1.150 264 S N 0.580 116.159 115.700 -0.202 0.000 2.573 264 S HA 0.207 4.676 4.470 -0.000 0.000 0.277 264 S C 0.647 175.139 174.600 -0.180 0.000 1.346 264 S CA 0.187 58.269 58.200 -0.196 0.000 1.034 264 S CB 0.165 63.288 63.200 -0.128 0.000 0.879 264 S HN 0.047 nan 8.310 nan 0.000 0.528 265 I N 2.384 122.866 120.570 -0.147 0.000 2.433 265 I HA 0.501 4.671 4.170 -0.000 0.000 0.292 265 I C -0.423 175.654 176.117 -0.067 0.000 1.001 265 I CA -0.420 60.834 61.300 -0.078 0.000 1.119 265 I CB 1.531 39.531 38.000 0.001 0.000 1.289 265 I HN 0.503 nan 8.210 nan 0.000 0.438 266 I N 5.608 126.132 120.570 -0.076 0.000 2.433 266 I HA 0.782 4.952 4.170 -0.000 0.000 0.292 266 I C -0.711 175.247 176.117 -0.265 0.000 1.001 266 I CA -0.194 61.005 61.300 -0.169 0.000 1.119 266 I CB 1.295 39.187 38.000 -0.180 0.000 1.289 266 I HN 0.710 nan 8.210 nan 0.000 0.438 267 A N 6.540 129.169 122.820 -0.318 0.000 2.401 267 A HA 0.735 5.055 4.320 -0.000 0.000 0.310 267 A C -1.577 175.790 177.584 -0.362 0.000 1.075 267 A CA -0.447 51.424 52.037 -0.278 0.000 0.746 267 A CB 0.981 19.942 19.000 -0.065 0.000 1.277 267 A HN 0.666 nan 8.150 nan 0.000 0.425 268 F N 2.848 122.915 119.950 0.193 0.000 2.363 268 F HA 0.335 4.862 4.527 -0.000 0.000 0.366 268 F C -2.059 173.891 175.800 0.250 0.000 1.083 268 F CA -1.952 56.199 58.000 0.253 0.000 1.176 268 F CB 1.673 40.877 39.000 0.340 0.000 1.432 268 F HN 0.324 nan 8.300 nan 0.000 0.482 269 P HA 0.091 nan 4.420 nan 0.000 0.275 269 P C -0.707 176.686 177.300 0.156 0.000 1.228 269 P CA -0.420 62.790 63.100 0.182 0.000 0.786 269 P CB 1.207 32.999 31.700 0.154 0.000 0.927 270 K N 1.747 122.129 120.400 -0.031 0.000 2.237 270 K HA 0.044 4.364 4.320 -0.000 0.000 0.270 270 K C 1.431 178.085 176.600 0.090 0.000 1.015 270 K CA -0.141 56.068 56.287 -0.130 0.000 0.949 270 K CB 0.333 32.739 32.500 -0.157 0.000 0.976 270 K HN 0.332 nan 8.250 nan 0.000 0.472 271 E N 1.498 121.764 120.200 0.110 0.000 2.114 271 E HA -0.274 4.076 4.350 -0.000 0.000 0.199 271 E C 1.562 178.135 176.600 -0.044 0.000 1.008 271 E CA 1.598 58.036 56.400 0.064 0.000 0.810 271 E CB 0.016 29.758 29.700 0.069 0.000 0.739 271 E HN 0.647 nan 8.360 nan 0.000 0.456 272 E N -0.893 119.204 120.200 -0.171 0.000 2.204 272 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 272 E C 0.367 176.585 176.600 -0.637 0.000 0.990 272 E CA 0.736 56.852 56.400 -0.474 0.000 0.821 272 E CB 0.063 29.304 29.700 -0.764 0.000 0.750 272 E HN 0.314 nan 8.360 nan 0.000 0.477 273 F N -0.521 119.424 119.950 -0.008 0.000 2.698 273 F HA 0.252 4.779 4.527 -0.000 0.000 0.304 273 F C 1.296 177.102 175.800 0.010 0.000 1.108 273 F CA -0.475 57.523 58.000 -0.004 0.000 1.263 273 F CB 0.220 39.209 39.000 -0.019 0.000 1.013 273 F HN -0.011 nan 8.300 nan 0.000 0.532 274 I N 0.500 121.149 120.570 0.132 0.000 2.163 274 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 274 I C 1.892 178.068 176.117 0.097 0.000 1.085 274 I CA 1.840 63.209 61.300 0.115 0.000 1.347 274 I CB 0.071 38.124 38.000 0.089 0.000 1.044 274 I HN 0.070 nan 8.210 nan 0.000 0.408 275 D N 0.291 120.737 120.400 0.076 0.000 2.117 275 D HA -0.245 4.395 4.640 -0.000 0.000 0.198 275 D C 1.971 178.318 176.300 0.079 0.000 0.982 275 D CA 1.300 55.339 54.000 0.065 0.000 0.828 275 D CB -0.289 40.538 40.800 0.045 0.000 0.967 275 D HN 0.537 nan 8.370 nan 0.000 0.464 276 E N 0.631 120.897 120.200 0.110 0.000 2.106 276 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 276 E C 2.107 178.767 176.600 0.101 0.000 0.984 276 E CA 0.589 57.059 56.400 0.117 0.000 0.806 276 E CB 0.279 30.088 29.700 0.181 0.000 0.750 276 E HN -0.000 nan 8.360 nan 0.000 0.458 277 V N 1.077 121.059 119.914 0.113 0.000 2.453 277 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 277 V C 2.335 178.478 176.094 0.081 0.000 1.048 277 V CA 2.015 64.365 62.300 0.084 0.000 1.049 277 V CB -0.460 31.413 31.823 0.083 0.000 0.672 277 V HN 0.332 nan 8.190 nan 0.000 0.457 278 E N 0.512 120.760 120.200 0.080 0.000 2.051 278 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 278 E C 2.100 178.742 176.600 0.071 0.000 0.991 278 E CA 1.559 58.002 56.400 0.072 0.000 0.799 278 E CB -0.066 29.671 29.700 0.063 0.000 0.748 278 E HN 0.581 nan 8.360 nan 0.000 0.449 279 N N 0.625 119.363 118.700 0.062 0.000 2.104 279 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 279 N C 1.997 177.539 175.510 0.054 0.000 1.024 279 N CA 1.162 54.241 53.050 0.048 0.000 0.853 279 N CB -0.289 38.221 38.487 0.038 0.000 1.008 279 N HN 0.286 nan 8.380 nan 0.000 0.424 280 I N 1.067 121.682 120.570 0.075 0.000 2.179 280 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 280 I C 2.138 178.371 176.117 0.193 0.000 1.088 280 I CA 0.861 62.228 61.300 0.111 0.000 1.357 280 I CB -0.218 37.850 38.000 0.115 0.000 1.051 280 I HN 0.068 nan 8.210 nan 0.000 0.409 281 L N 0.018 121.343 121.223 0.170 0.000 2.046 281 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 281 L C 2.757 179.756 176.870 0.214 0.000 1.077 281 L CA 1.426 56.396 54.840 0.216 0.000 0.747 281 L CB -0.607 41.542 42.059 0.150 0.000 0.896 281 L HN 0.183 nan 8.230 nan 0.000 0.432 282 R N -0.163 120.413 120.500 0.128 0.000 2.096 282 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 282 R C 1.893 178.211 176.300 0.030 0.000 1.127 282 R CA 1.360 57.512 56.100 0.087 0.000 0.968 282 R CB -0.347 29.983 30.300 0.050 0.000 0.861 282 R HN 0.376 nan 8.270 nan 0.000 0.440 283 D N -0.480 119.906 120.400 -0.023 0.000 2.149 283 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 283 D C 1.456 177.559 176.300 -0.328 0.000 0.990 283 D CA 1.507 55.391 54.000 -0.194 0.000 0.839 283 D CB -0.016 40.598 40.800 -0.309 0.000 0.948 283 D HN 0.327 nan 8.370 nan 0.000 0.460 284 Y N -1.840 118.381 120.300 -0.131 0.000 2.441 284 Y HA 0.075 4.625 4.550 -0.000 0.000 0.288 284 Y C 0.327 175.864 175.900 -0.603 0.000 1.118 284 Y CA 0.344 58.228 58.100 -0.360 0.000 1.215 284 Y CB 0.484 38.721 38.460 -0.373 0.000 1.118 284 Y HN -0.129 nan 8.280 nan 0.000 0.547 285 Y N 0.879 121.274 120.300 0.159 0.000 2.333 285 Y HA 0.151 4.701 4.550 -0.000 0.000 0.324 285 Y C 0.940 176.871 175.900 0.052 0.000 1.033 285 Y CA -1.249 56.905 58.100 0.089 0.000 1.224 285 Y CB 0.860 39.368 38.460 0.081 0.000 1.120 285 Y HN 0.123 nan 8.280 nan 0.000 0.457 286 E N 0.243 120.532 120.200 0.149 0.000 2.130 286 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 286 E C 0.433 177.086 176.600 0.088 0.000 0.998 286 E CA 1.150 57.602 56.400 0.086 0.000 0.806 286 E CB 0.009 29.741 29.700 0.053 0.000 0.738 286 E HN 0.335 nan 8.360 nan 0.000 0.459 287 N N 1.430 120.194 118.700 0.107 0.000 2.895 287 N HA 0.054 4.794 4.740 -0.000 0.000 0.277 287 N C -1.580 173.967 175.510 0.061 0.000 1.185 287 N CA 0.212 53.300 53.050 0.064 0.000 1.106 287 N CB 0.307 38.820 38.487 0.043 0.000 1.422 287 N HN 0.016 nan 8.380 nan 0.000 0.521 288 T N 2.910 117.501 114.554 0.062 0.000 2.829 288 T HA 0.520 4.870 4.350 -0.000 0.000 0.280 288 T C 0.170 174.890 174.700 0.033 0.000 0.999 288 T CA -0.423 61.711 62.100 0.056 0.000 0.983 288 T CB 1.114 70.033 68.868 0.085 0.000 0.968 288 T HN 0.178 nan 8.240 nan 0.000 0.446 289 I N 2.282 122.865 120.570 0.022 0.000 2.569 289 I HA 0.510 4.680 4.170 -0.000 0.000 0.296 289 I C 0.056 176.187 176.117 0.024 0.000 1.028 289 I CA -1.015 60.293 61.300 0.015 0.000 1.082 289 I CB 2.232 40.232 38.000 -0.001 0.000 1.264 289 I HN 0.305 nan 8.210 nan 0.000 0.429 290 R N 3.897 124.414 120.500 0.028 0.000 2.338 290 R HA 0.611 4.950 4.340 -0.000 0.000 0.317 290 R C -0.726 175.600 176.300 0.043 0.000 0.968 290 R CA 0.014 56.139 56.100 0.041 0.000 0.849 290 R CB 1.620 31.946 30.300 0.044 0.000 1.128 290 R HN 0.787 nan 8.270 nan 0.000 0.448 291 T N 1.670 116.258 114.554 0.056 0.000 2.598 291 T HA 0.429 4.778 4.350 -0.000 0.000 0.289 291 T C -1.613 173.134 174.700 0.079 0.000 1.056 291 T CA -0.513 61.624 62.100 0.061 0.000 1.088 291 T CB 1.094 69.996 68.868 0.056 0.000 1.519 291 T HN 0.812 nan 8.240 nan 0.000 0.488 292 E N -0.510 119.736 120.200 0.078 0.000 2.425 292 E HA 0.583 4.933 4.350 -0.000 0.000 0.272 292 E C -1.444 175.196 176.600 0.066 0.000 1.061 292 E CA -0.984 55.462 56.400 0.076 0.000 0.877 292 E CB 0.890 30.618 29.700 0.046 0.000 1.590 292 E HN 0.364 nan 8.360 nan 0.000 0.462 293 V N 0.955 120.887 119.914 0.029 0.000 2.637 293 V HA 0.404 4.524 4.120 -0.000 0.000 0.296 293 V C 0.785 176.888 176.094 0.014 0.000 1.046 293 V CA 0.827 63.136 62.300 0.016 0.000 1.066 293 V CB 0.688 32.472 31.823 -0.065 0.000 0.968 293 V HN 0.698 nan 8.190 nan 0.000 0.483 294 G N 3.409 112.230 108.800 0.036 0.000 2.511 294 G HA2 0.495 4.455 3.960 -0.000 0.000 0.316 294 G HA3 0.495 4.455 3.960 -0.000 0.000 0.316 294 G C 0.301 175.214 174.900 0.022 0.000 1.210 294 G CA -0.574 44.543 45.100 0.028 0.000 0.969 294 G HN 0.593 nan 8.290 nan 0.000 0.492 295 K N -0.121 120.280 120.400 0.001 0.000 2.373 295 K HA 0.323 4.643 4.320 -0.000 0.000 0.202 295 K C 0.945 177.534 176.600 -0.020 0.000 1.025 295 K CA 0.441 56.731 56.287 0.005 0.000 1.115 295 K CB 0.626 33.121 32.500 -0.008 0.000 0.858 295 K HN 1.170 nan 8.250 nan 0.000 0.525 296 G N 0.786 109.564 108.800 -0.037 0.000 2.655 296 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.680 296 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.680 296 G C -0.488 174.314 174.900 -0.164 0.000 1.302 296 G CA -0.711 44.346 45.100 -0.070 0.000 0.872 296 G HN -0.078 nan 8.290 nan 0.000 0.540 297 V N 1.557 121.334 119.914 -0.228 0.000 2.694 297 V HA 0.429 4.549 4.120 -0.000 0.000 0.306 297 V C 0.830 176.541 176.094 -0.638 0.000 1.054 297 V CA 1.715 63.744 62.300 -0.451 0.000 1.161 297 V CB 0.659 32.135 31.823 -0.578 0.000 0.916 297 V HN 1.181 nan 8.190 nan 0.000 0.490 298 E N 2.900 122.737 120.200 -0.605 0.000 2.430 298 E HA 0.603 4.953 4.350 -0.000 0.000 0.279 298 E C -1.653 174.734 176.600 -0.355 0.000 1.003 298 E CA -1.065 55.060 56.400 -0.459 0.000 0.801 298 E CB 1.834 31.395 29.700 -0.232 0.000 1.313 298 E HN 0.210 nan 8.360 nan 0.000 0.459 299 V N 1.385 121.199 119.914 -0.166 0.000 2.715 299 V HA 0.318 4.438 4.120 -0.000 0.000 0.299 299 V C 0.059 176.090 176.094 -0.105 0.000 1.054 299 V CA -0.072 62.177 62.300 -0.086 0.000 1.077 299 V CB 1.075 32.902 31.823 0.006 0.000 0.972 299 V HN 0.545 nan 8.190 nan 0.000 0.484 300 V N 0.000 119.857 119.914 -0.095 0.000 2.409 300 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 300 V CA 0.000 62.251 62.300 -0.083 0.000 1.235 300 V CB 0.000 31.751 31.823 -0.120 0.000 1.184 300 V HN 0.000 nan 8.190 nan 0.000 0.556