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 1oxx_1_K DATA FIRST_RESID 1 DATA SEQUENCE MVRIIVKNVS KVFKKGKVVA LDNVNINIEN GERFGILGPS GAGKTTFMRI DATA SEQUENCE IAGLDVPSTG ELYFDDRLVA SNGKLIVPPE DRKIGMVFQT WALYPNLTAF DATA SEQUENCE ENIAFPLTNM KMSKEEIRKR VEEVAKILDI HHVLNHFPRE LSGAQQQRVA DATA SEQUENCE LARALVKDPS LLLLDEPFSN LDARMRDSAR ALVKEVQSRL GVTLLVVSHD DATA SEQUENCE PADIFAIADR VGVLVKGKLV QVGKPEDLYD NPVSIQVASL IGEINELEGK DATA SEQUENCE VTNEGVVIGS LRFPVSVSSD RAIIGIRPED VKLSKDVIKD DSWILVGKGK DATA SEQUENCE VKVIGYQGGL FRITITPLDS EEEIFTYSDH PIHSGEEVLV YVRKDKIKVF DATA SEQUENCE EK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 V N 1.524 121.413 119.914 -0.042 0.000 2.841 2 V HA 0.603 4.706 4.120 -0.029 0.000 0.310 2 V C -1.236 174.786 176.094 -0.119 0.000 1.090 2 V CA -0.460 61.797 62.300 -0.072 0.000 0.930 2 V CB 2.653 34.414 31.823 -0.105 0.000 1.014 2 V HN 0.223 nan 8.190 nan 0.000 0.425 3 R N 5.342 125.784 120.500 -0.097 0.000 2.357 3 R HA 0.617 4.940 4.340 -0.029 0.000 0.296 3 R C -0.941 175.261 176.300 -0.163 0.000 1.052 3 R CA -0.397 55.641 56.100 -0.103 0.000 0.988 3 R CB 1.355 31.624 30.300 -0.051 0.000 1.025 3 R HN 0.634 nan 8.270 nan 0.000 0.469 4 I N 4.679 125.136 120.570 -0.189 0.000 2.389 4 I HA 0.341 4.494 4.170 -0.029 0.000 0.288 4 I C -0.154 175.922 176.117 -0.067 0.000 0.999 4 I CA -0.493 60.686 61.300 -0.202 0.000 1.129 4 I CB 1.621 39.430 38.000 -0.319 0.000 1.288 4 I HN 0.395 nan 8.210 nan 0.000 0.444 5 I N 6.943 127.545 120.570 0.054 0.000 2.330 5 I HA 0.295 4.448 4.170 -0.029 0.000 0.289 5 I C -0.472 175.741 176.117 0.161 0.000 1.001 5 I CA -0.765 60.589 61.300 0.090 0.000 1.193 5 I CB 1.720 39.775 38.000 0.091 0.000 1.345 5 I HN 0.211 nan 8.210 nan 0.000 0.461 6 V N 6.597 126.572 119.914 0.101 0.000 2.318 6 V HA 0.281 4.384 4.120 -0.029 0.000 0.271 6 V C -0.000 176.164 176.094 0.117 0.000 1.030 6 V CA -0.592 61.781 62.300 0.122 0.000 0.844 6 V CB 1.174 33.090 31.823 0.155 0.000 1.015 6 V HN 0.528 nan 8.190 nan 0.000 0.460 7 K N 4.090 124.572 120.400 0.136 0.000 2.425 7 K HA 0.418 4.721 4.320 -0.029 0.000 0.259 7 K C 0.362 177.013 176.600 0.086 0.000 0.978 7 K CA -0.248 56.109 56.287 0.118 0.000 0.883 7 K CB 0.021 32.629 32.500 0.179 0.000 1.110 7 K HN 0.638 nan 8.250 nan 0.000 0.436 8 N N 1.324 120.063 118.700 0.065 0.000 2.714 8 N HA -0.191 4.532 4.740 -0.029 0.000 0.252 8 N C -0.932 174.605 175.510 0.044 0.000 1.014 8 N CA 0.437 53.515 53.050 0.047 0.000 0.735 8 N CB -0.842 37.668 38.487 0.038 0.000 0.924 8 N HN 0.158 nan 8.380 nan 0.000 0.540 9 V N 0.753 120.704 119.914 0.061 0.000 2.455 9 V HA 0.260 4.363 4.120 -0.029 0.000 0.273 9 V C 0.594 176.716 176.094 0.046 0.000 1.045 9 V CA 0.161 62.494 62.300 0.055 0.000 0.976 9 V CB 1.483 33.359 31.823 0.088 0.000 0.993 9 V HN 0.257 nan 8.190 nan 0.000 0.475 10 S N 4.195 119.901 115.700 0.010 0.000 2.566 10 S HA 0.806 5.258 4.470 -0.029 0.000 0.298 10 S C -0.682 173.886 174.600 -0.053 0.000 1.083 10 S CA -0.884 57.310 58.200 -0.009 0.000 0.978 10 S CB 2.033 65.222 63.200 -0.019 0.000 1.073 10 S HN 0.673 nan 8.310 nan 0.000 0.491 11 K N 1.769 122.117 120.400 -0.087 0.000 2.581 11 K HA 0.580 4.883 4.320 -0.029 0.000 0.249 11 K C -1.292 175.134 176.600 -0.290 0.000 0.966 11 K CA -0.655 55.506 56.287 -0.210 0.000 0.811 11 K CB 1.139 33.517 32.500 -0.202 0.000 1.223 11 K HN 0.507 nan 8.250 nan 0.000 0.438 12 V N 0.852 120.537 119.914 -0.382 0.000 2.815 12 V HA 0.789 4.892 4.120 -0.029 0.000 0.314 12 V C -0.882 174.877 176.094 -0.558 0.000 1.064 12 V CA -0.623 61.486 62.300 -0.318 0.000 0.952 12 V CB 1.265 33.005 31.823 -0.138 0.000 1.020 12 V HN 0.618 nan 8.190 nan 0.000 0.439 13 F N 0.008 119.959 119.950 0.002 0.000 2.654 13 F HA 0.670 5.179 4.527 -0.031 0.000 0.334 13 F C 0.701 176.501 175.800 -0.001 0.000 1.078 13 F CA -1.194 56.805 58.000 -0.001 0.000 0.986 13 F CB 1.775 40.775 39.000 -0.001 0.000 1.362 13 F HN 0.613 nan 8.300 nan 0.000 0.498 14 K N 0.932 121.464 120.400 0.221 0.000 3.077 14 K HA -0.258 4.044 4.320 -0.029 0.000 0.264 14 K C -0.246 176.395 176.600 0.069 0.000 1.008 14 K CA 0.944 57.298 56.287 0.112 0.000 0.740 14 K CB -1.278 31.277 32.500 0.093 0.000 1.273 14 K HN 0.668 nan 8.250 nan 0.000 0.477 15 K N -2.501 117.932 120.400 0.056 0.000 3.130 15 K HA -0.303 4.000 4.320 -0.029 0.000 0.282 15 K C 0.817 177.424 176.600 0.012 0.000 1.145 15 K CA 0.896 57.197 56.287 0.024 0.000 0.831 15 K CB -1.707 30.806 32.500 0.021 0.000 1.226 15 K HN 0.929 nan 8.250 nan 0.000 0.478 16 G N 0.113 108.920 108.800 0.013 0.000 2.253 16 G HA2 -0.313 3.630 3.960 -0.029 0.000 0.209 16 G HA3 -0.313 3.630 3.960 -0.029 0.000 0.209 16 G C 0.612 175.522 174.900 0.017 0.000 0.997 16 G CA 0.497 45.598 45.100 0.002 0.000 0.640 16 G HN 0.274 nan 8.290 nan 0.000 0.496 17 K N 0.320 120.740 120.400 0.033 0.000 2.148 17 K HA 0.255 4.557 4.320 -0.029 0.000 0.204 17 K C 0.584 177.212 176.600 0.047 0.000 1.050 17 K CA 1.466 57.774 56.287 0.035 0.000 0.942 17 K CB -0.010 32.511 32.500 0.036 0.000 0.724 17 K HN 0.253 nan 8.250 nan 0.000 0.446 18 V N 1.984 121.943 119.914 0.075 0.000 2.384 18 V HA 0.208 4.310 4.120 -0.029 0.000 0.287 18 V C -0.735 175.412 176.094 0.088 0.000 1.020 18 V CA -0.847 61.513 62.300 0.099 0.000 0.850 18 V CB 1.721 33.641 31.823 0.162 0.000 0.987 18 V HN -0.136 nan 8.190 nan 0.000 0.436 19 V N 5.114 125.065 119.914 0.061 0.000 2.277 19 V HA 0.372 4.475 4.120 -0.029 0.000 0.269 19 V C 1.039 177.168 176.094 0.058 0.000 1.036 19 V CA 0.315 62.633 62.300 0.031 0.000 0.821 19 V CB 0.841 32.673 31.823 0.014 0.000 1.052 19 V HN 1.008 nan 8.190 nan 0.000 0.462 20 A N 5.684 128.552 122.820 0.080 0.000 1.930 20 A HA 0.317 4.619 4.320 -0.029 0.000 0.215 20 A C 0.730 178.365 177.584 0.084 0.000 1.176 20 A CA 1.008 53.124 52.037 0.133 0.000 0.632 20 A CB 0.093 19.260 19.000 0.278 0.000 0.819 20 A HN 0.603 nan 8.150 nan 0.000 0.445 21 L N -0.338 120.913 121.223 0.047 0.000 2.436 21 L HA 0.431 4.754 4.340 -0.029 0.000 0.268 21 L C -1.638 175.246 176.870 0.024 0.000 0.974 21 L CA -0.743 54.127 54.840 0.050 0.000 0.826 21 L CB 2.272 44.385 42.059 0.090 0.000 1.291 21 L HN 0.026 nan 8.230 nan 0.000 0.406 22 D N 2.988 123.401 120.400 0.023 0.000 2.454 22 D HA 0.185 4.808 4.640 -0.029 0.000 0.247 22 D C -0.144 176.166 176.300 0.018 0.000 1.129 22 D CA -0.361 53.647 54.000 0.014 0.000 0.877 22 D CB 0.697 41.503 40.800 0.010 0.000 1.082 22 D HN 0.540 nan 8.370 nan 0.000 0.537 23 N N 2.255 120.968 118.700 0.021 0.000 2.688 23 N HA -0.179 4.544 4.740 -0.029 0.000 0.258 23 N C -1.080 174.450 175.510 0.033 0.000 1.016 23 N CA 0.446 53.512 53.050 0.026 0.000 0.747 23 N CB -0.457 38.040 38.487 0.018 0.000 0.895 23 N HN 0.146 nan 8.380 nan 0.000 0.543 24 V N 1.362 121.307 119.914 0.052 0.000 2.488 24 V HA 0.265 4.368 4.120 -0.029 0.000 0.277 24 V C 0.466 176.603 176.094 0.072 0.000 1.046 24 V CA -0.308 62.027 62.300 0.058 0.000 0.986 24 V CB 1.322 33.198 31.823 0.089 0.000 0.989 24 V HN 0.367 nan 8.190 nan 0.000 0.475 25 N N 5.944 124.673 118.700 0.049 0.000 2.448 25 N HA 0.652 5.374 4.740 -0.029 0.000 0.279 25 N C -1.135 174.391 175.510 0.027 0.000 1.025 25 N CA -0.277 52.801 53.050 0.046 0.000 0.898 25 N CB 2.454 40.961 38.487 0.033 0.000 1.303 25 N HN 0.520 nan 8.380 nan 0.000 0.495 26 I N 1.267 121.847 120.570 0.017 0.000 2.692 26 I HA 0.281 4.434 4.170 -0.029 0.000 0.293 26 I C -0.948 175.125 176.117 -0.072 0.000 1.200 26 I CA -0.884 60.385 61.300 -0.051 0.000 1.036 26 I CB 2.292 40.205 38.000 -0.145 0.000 1.258 26 I HN 0.150 nan 8.210 nan 0.000 0.421 27 N N 6.695 125.341 118.700 -0.091 0.000 2.511 27 N HA 0.522 5.244 4.740 -0.029 0.000 0.249 27 N C -0.865 174.562 175.510 -0.139 0.000 0.971 27 N CA -0.303 52.696 53.050 -0.087 0.000 0.938 27 N CB 1.936 40.394 38.487 -0.047 0.000 1.131 27 N HN 0.491 nan 8.380 nan 0.000 0.505 28 I N 1.593 122.049 120.570 -0.191 0.000 2.331 28 I HA 0.131 4.284 4.170 -0.029 0.000 0.292 28 I C 0.701 176.753 176.117 -0.108 0.000 0.998 28 I CA -0.592 60.583 61.300 -0.208 0.000 1.267 28 I CB 0.959 38.779 38.000 -0.300 0.000 1.386 28 I HN 0.110 nan 8.210 nan 0.000 0.476 29 E N 4.595 124.764 120.200 -0.050 0.000 2.349 29 E HA 0.100 4.432 4.350 -0.029 0.000 0.262 29 E C -0.344 176.238 176.600 -0.030 0.000 1.088 29 E CA -0.554 55.827 56.400 -0.031 0.000 0.899 29 E CB 0.652 30.350 29.700 -0.004 0.000 1.044 29 E HN 0.491 nan 8.360 nan 0.000 0.420 30 N N -0.114 118.570 118.700 -0.028 0.000 2.411 30 N HA 0.026 4.749 4.740 -0.029 0.000 0.265 30 N C 0.840 176.346 175.510 -0.006 0.000 1.266 30 N CA 0.969 54.005 53.050 -0.024 0.000 0.889 30 N CB 0.065 38.542 38.487 -0.016 0.000 1.069 30 N HN 0.632 nan 8.380 nan 0.000 0.476 31 G N 1.987 110.785 108.800 -0.004 0.000 2.179 31 G HA2 -0.332 3.611 3.960 -0.029 0.000 0.260 31 G HA3 -0.332 3.611 3.960 -0.029 0.000 0.260 31 G C 0.026 174.942 174.900 0.027 0.000 0.977 31 G CA 0.348 45.455 45.100 0.012 0.000 0.641 31 G HN 0.722 nan 8.290 nan 0.000 0.533 32 E N 0.234 120.454 120.200 0.033 0.000 2.383 32 E HA 0.481 4.814 4.350 -0.029 0.000 0.264 32 E C 0.419 177.075 176.600 0.093 0.000 1.050 32 E CA -0.668 55.771 56.400 0.066 0.000 0.896 32 E CB 0.325 30.076 29.700 0.085 0.000 0.982 32 E HN 0.369 nan 8.360 nan 0.000 0.424 33 R N 3.676 124.235 120.500 0.098 0.000 2.233 33 R HA 0.257 4.580 4.340 -0.029 0.000 0.334 33 R C -1.101 175.278 176.300 0.131 0.000 1.037 33 R CA -0.341 55.820 56.100 0.101 0.000 0.920 33 R CB 0.454 30.789 30.300 0.058 0.000 1.137 33 R HN 0.342 nan 8.270 nan 0.000 0.492 34 F N 1.190 121.151 119.950 0.018 0.000 2.469 34 F HA 0.656 5.166 4.527 -0.028 0.000 0.332 34 F C 0.361 176.174 175.800 0.022 0.000 1.103 34 F CA -0.368 57.641 58.000 0.015 0.000 0.979 34 F CB 1.747 40.764 39.000 0.029 0.000 1.137 34 F HN 0.479 nan 8.300 nan 0.000 0.463 35 G N 5.649 114.188 108.800 -0.435 0.000 2.498 35 G HA2 0.649 4.592 3.960 -0.029 0.000 0.312 35 G HA3 0.649 4.592 3.960 -0.029 0.000 0.312 35 G C -1.750 172.987 174.900 -0.272 0.000 1.230 35 G CA -0.680 44.287 45.100 -0.222 0.000 0.968 35 G HN 0.487 nan 8.290 nan 0.000 0.481 36 I N 1.181 121.713 120.570 -0.063 0.000 2.466 36 I HA 0.422 4.575 4.170 -0.029 0.000 0.289 36 I C -0.505 175.577 176.117 -0.059 0.000 1.026 36 I CA -0.423 60.837 61.300 -0.067 0.000 1.078 36 I CB 1.617 39.599 38.000 -0.029 0.000 1.249 36 I HN 0.213 nan 8.210 nan 0.000 0.429 37 L N 4.626 125.802 121.223 -0.078 0.000 2.342 37 L HA 0.940 5.263 4.340 -0.029 0.000 0.271 37 L C 0.145 176.997 176.870 -0.030 0.000 1.008 37 L CA -0.363 54.451 54.840 -0.043 0.000 0.818 37 L CB 2.370 44.398 42.059 -0.053 0.000 1.296 37 L HN 0.797 nan 8.230 nan 0.000 0.427 38 G N 1.573 110.373 108.800 -0.000 0.000 2.355 38 G HA2 0.269 4.212 3.960 -0.029 0.000 0.296 38 G HA3 0.269 4.212 3.960 -0.029 0.000 0.296 38 G C -2.878 172.036 174.900 0.024 0.000 1.507 38 G CA -0.511 44.590 45.100 0.002 0.000 0.823 38 G HN 0.324 nan 8.290 nan 0.000 0.569 39 P HA 0.105 nan 4.420 nan 0.000 0.223 39 P C 0.838 178.151 177.300 0.023 0.000 1.151 39 P CA 0.802 63.917 63.100 0.024 0.000 0.787 39 P CB 0.514 32.222 31.700 0.012 0.000 0.788 40 S N -0.498 115.214 115.700 0.019 0.000 2.474 40 S HA 0.464 4.917 4.470 -0.029 0.000 0.320 40 S C 1.589 176.200 174.600 0.019 0.000 1.067 40 S CA -0.473 57.737 58.200 0.017 0.000 1.127 40 S CB -0.120 63.092 63.200 0.020 0.000 0.971 40 S HN 0.089 nan 8.310 nan 0.000 0.472 41 G N 3.894 112.698 108.800 0.008 0.000 2.476 41 G HA2 -0.199 3.744 3.960 -0.029 0.000 0.218 41 G HA3 -0.199 3.744 3.960 -0.029 0.000 0.218 41 G C 1.587 176.485 174.900 -0.004 0.000 1.164 41 G CA 0.955 46.055 45.100 0.000 0.000 0.768 41 G HN 0.867 nan 8.290 nan 0.000 0.560 42 A N 0.817 123.631 122.820 -0.010 0.000 1.883 42 A HA 0.116 4.419 4.320 -0.029 0.000 0.217 42 A C 2.729 180.335 177.584 0.036 0.000 1.186 42 A CA 2.258 54.287 52.037 -0.013 0.000 0.624 42 A CB -1.126 17.853 19.000 -0.036 0.000 0.822 42 A HN 0.578 nan 8.150 nan 0.000 0.444 43 G N -0.546 108.287 108.800 0.056 0.000 2.402 43 G HA2 -0.196 3.746 3.960 -0.029 0.000 0.216 43 G HA3 -0.196 3.746 3.960 -0.029 0.000 0.216 43 G C 1.681 176.646 174.900 0.108 0.000 1.162 43 G CA 1.034 46.191 45.100 0.095 0.000 0.777 43 G HN 0.574 nan 8.290 nan 0.000 0.539 44 K N -0.196 120.248 120.400 0.073 0.000 2.057 44 K HA -0.047 4.256 4.320 -0.029 0.000 0.207 44 K C 2.715 179.382 176.600 0.112 0.000 1.049 44 K CA 1.527 57.869 56.287 0.091 0.000 0.931 44 K CB -0.294 32.237 32.500 0.051 0.000 0.714 44 K HN 0.174 nan 8.250 nan 0.000 0.440 45 T N 0.635 115.211 114.554 0.037 0.000 2.821 45 T HA -0.098 4.235 4.350 -0.029 0.000 0.267 45 T C 1.848 176.556 174.700 0.013 0.000 1.046 45 T CA 1.504 63.582 62.100 -0.036 0.000 1.139 45 T CB -0.225 68.594 68.868 -0.083 0.000 0.871 45 T HN 0.262 nan 8.240 nan 0.000 0.454 46 T N 1.771 116.380 114.554 0.091 0.000 2.684 46 T HA -0.081 4.252 4.350 -0.029 0.000 0.267 46 T C 1.521 176.304 174.700 0.140 0.000 1.036 46 T CA 1.117 63.305 62.100 0.147 0.000 1.148 46 T CB -0.522 68.491 68.868 0.241 0.000 0.863 46 T HN 0.374 nan 8.240 nan 0.000 0.436 47 F N 1.226 121.196 119.950 0.033 0.000 2.095 47 F HA -0.130 4.382 4.527 -0.025 0.000 0.298 47 F C 2.293 178.111 175.800 0.031 0.000 1.104 47 F CA 1.391 59.411 58.000 0.033 0.000 1.232 47 F CB -0.381 38.643 39.000 0.039 0.000 0.987 47 F HN 0.025 nan 8.300 nan 0.000 0.475 48 M N 0.433 120.075 119.600 0.070 0.000 2.159 48 M HA -0.138 4.324 4.480 -0.029 0.000 0.263 48 M C 2.235 178.497 176.300 -0.064 0.000 1.063 48 M CA 1.654 56.931 55.300 -0.038 0.000 1.110 48 M CB -0.391 32.159 32.600 -0.082 0.000 1.374 48 M HN 0.010 nan 8.290 nan 0.000 0.411 49 R N -0.660 119.804 120.500 -0.059 0.000 2.120 49 R HA -0.058 4.264 4.340 -0.029 0.000 0.234 49 R C 2.118 178.398 176.300 -0.033 0.000 1.123 49 R CA 1.501 57.593 56.100 -0.014 0.000 0.975 49 R CB -0.516 29.783 30.300 -0.002 0.000 0.866 49 R HN 0.409 nan 8.270 nan 0.000 0.446 50 I N 0.539 121.056 120.570 -0.088 0.000 2.252 50 I HA -0.254 3.899 4.170 -0.029 0.000 0.245 50 I C 1.922 177.956 176.117 -0.139 0.000 1.102 50 I CA 0.883 62.110 61.300 -0.121 0.000 1.385 50 I CB -0.149 37.765 38.000 -0.144 0.000 1.064 50 I HN 0.101 nan 8.210 nan 0.000 0.414 51 I N 1.111 121.553 120.570 -0.213 0.000 2.286 51 I HA -0.238 3.914 4.170 -0.029 0.000 0.248 51 I C 2.773 178.945 176.117 0.092 0.000 1.115 51 I CA 1.580 62.841 61.300 -0.066 0.000 1.392 51 I CB -1.638 36.267 38.000 -0.159 0.000 1.065 51 I HN 0.169 nan 8.210 nan 0.000 0.418 52 A N -0.014 122.844 122.820 0.064 0.000 2.014 52 A HA 0.194 4.496 4.320 -0.029 0.000 0.218 52 A C 2.045 179.620 177.584 -0.015 0.000 1.163 52 A CA 1.469 53.557 52.037 0.085 0.000 0.652 52 A CB -0.637 18.464 19.000 0.168 0.000 0.808 52 A HN 0.581 nan 8.150 nan 0.000 0.449 53 G N -1.792 106.978 108.800 -0.050 0.000 2.144 53 G HA2 -0.205 3.737 3.960 -0.029 0.000 0.218 53 G HA3 -0.205 3.737 3.960 -0.029 0.000 0.218 53 G C 0.663 175.524 174.900 -0.066 0.000 0.988 53 G CA 0.341 45.384 45.100 -0.095 0.000 0.659 53 G HN 0.420 nan 8.290 nan 0.000 0.522 54 L N -0.422 120.781 121.223 -0.033 0.000 2.492 54 L HA 0.334 4.657 4.340 -0.029 0.000 0.223 54 L C 1.016 177.878 176.870 -0.013 0.000 1.132 54 L CA 0.878 55.705 54.840 -0.022 0.000 0.850 54 L CB 0.066 42.128 42.059 0.005 0.000 0.966 54 L HN 0.289 nan 8.230 nan 0.000 0.454 55 D N -1.302 119.087 120.400 -0.018 0.000 2.626 55 D HA 0.509 5.131 4.640 -0.029 0.000 0.278 55 D C -1.238 175.035 176.300 -0.045 0.000 1.211 55 D CA -0.274 53.720 54.000 -0.011 0.000 0.903 55 D CB 2.676 43.495 40.800 0.031 0.000 1.408 55 D HN -0.228 nan 8.370 nan 0.000 0.454 56 V N -1.979 117.904 119.914 -0.052 0.000 2.962 56 V HA 0.778 4.880 4.120 -0.029 0.000 0.313 56 V C -2.798 173.247 176.094 -0.083 0.000 1.099 56 V CA -2.227 60.028 62.300 -0.075 0.000 0.971 56 V CB 1.612 33.389 31.823 -0.077 0.000 1.028 56 V HN 0.385 nan 8.190 nan 0.000 0.430 57 P HA 0.281 nan 4.420 nan 0.000 0.268 57 P C 0.670 177.917 177.300 -0.088 0.000 1.205 57 P CA 0.247 63.302 63.100 -0.076 0.000 0.771 57 P CB 0.953 32.618 31.700 -0.058 0.000 0.858 58 S N 0.353 115.990 115.700 -0.105 0.000 2.355 58 S HA -0.023 4.430 4.470 -0.029 0.000 0.222 58 S C 0.939 175.498 174.600 -0.068 0.000 1.031 58 S CA 1.459 59.598 58.200 -0.102 0.000 0.993 58 S CB -0.476 62.645 63.200 -0.132 0.000 0.859 58 S HN 0.753 nan 8.310 nan 0.000 0.453 59 T N -1.615 112.906 114.554 -0.055 0.000 2.896 59 T HA 0.695 5.027 4.350 -0.029 0.000 0.297 59 T C -0.025 174.661 174.700 -0.024 0.000 1.108 59 T CA -0.254 61.825 62.100 -0.035 0.000 1.004 59 T CB 1.817 70.669 68.868 -0.026 0.000 1.159 59 T HN 0.737 nan 8.240 nan 0.000 0.499 60 G N 1.160 109.952 108.800 -0.014 0.000 2.655 60 G HA2 0.271 4.214 3.960 -0.029 0.000 0.680 60 G HA3 0.271 4.214 3.960 -0.029 0.000 0.680 60 G C -1.487 173.402 174.900 -0.018 0.000 1.302 60 G CA -0.621 44.480 45.100 0.003 0.000 0.872 60 G HN 0.978 nan 8.290 nan 0.000 0.540 61 E N -1.424 118.777 120.200 0.000 0.000 2.343 61 E HA 0.754 5.087 4.350 -0.029 0.000 0.270 61 E C -0.874 175.683 176.600 -0.073 0.000 0.895 61 E CA -0.817 55.535 56.400 -0.080 0.000 0.767 61 E CB 2.515 32.188 29.700 -0.046 0.000 1.248 61 E HN 0.915 nan 8.360 nan 0.000 0.440 62 L N 2.181 123.265 121.223 -0.232 0.000 2.409 62 L HA 0.552 4.875 4.340 -0.029 0.000 0.272 62 L C -1.978 174.755 176.870 -0.228 0.000 0.980 62 L CA -0.461 54.321 54.840 -0.095 0.000 0.826 62 L CB 0.798 42.827 42.059 -0.049 0.000 1.268 62 L HN 0.522 nan 8.230 nan 0.000 0.407 63 Y N 4.449 124.829 120.300 0.133 0.000 2.446 63 Y HA 0.629 5.163 4.550 -0.028 0.000 0.345 63 Y C -0.852 175.257 175.900 0.347 0.000 0.984 63 Y CA -0.516 57.683 58.100 0.165 0.000 1.058 63 Y CB 1.845 40.354 38.460 0.082 0.000 1.220 63 Y HN 0.359 nan 8.280 nan 0.000 0.455 64 F N 3.165 123.179 119.950 0.108 0.000 2.375 64 F HA 0.334 4.848 4.527 -0.023 0.000 0.361 64 F C 0.413 176.254 175.800 0.068 0.000 1.117 64 F CA -1.120 56.914 58.000 0.057 0.000 1.037 64 F CB 0.544 39.554 39.000 0.017 0.000 1.192 64 F HN 0.639 nan 8.300 nan 0.000 0.452 65 D N 0.908 121.398 120.400 0.150 0.000 3.685 65 D HA -0.283 4.340 4.640 -0.029 0.000 0.152 65 D C 0.345 176.715 176.300 0.117 0.000 0.966 65 D CA 1.738 55.794 54.000 0.094 0.000 1.085 65 D CB -0.284 40.566 40.800 0.084 0.000 0.521 65 D HN 0.537 nan 8.370 nan 0.000 0.543 66 D N 0.730 121.192 120.400 0.104 0.000 2.388 66 D HA 0.083 4.705 4.640 -0.029 0.000 0.221 66 D C 0.584 177.020 176.300 0.226 0.000 1.133 66 D CA -0.108 53.956 54.000 0.106 0.000 0.831 66 D CB 0.227 41.047 40.800 0.033 0.000 0.962 66 D HN 0.153 nan 8.370 nan 0.000 0.502 67 R N 1.473 122.114 120.500 0.236 0.000 2.221 67 R HA 0.270 4.592 4.340 -0.029 0.000 0.327 67 R C -0.521 175.872 176.300 0.154 0.000 1.033 67 R CA -0.694 55.509 56.100 0.173 0.000 0.887 67 R CB 0.621 30.976 30.300 0.091 0.000 1.057 67 R HN -0.100 nan 8.270 nan 0.000 0.455 68 L N 6.769 128.017 121.223 0.042 0.000 2.456 68 L HA 0.088 4.411 4.340 -0.029 0.000 0.277 68 L C 0.578 177.307 176.870 -0.235 0.000 1.124 68 L CA 0.350 55.014 54.840 -0.294 0.000 0.880 68 L CB 1.398 43.294 42.059 -0.272 0.000 1.192 68 L HN 0.758 nan 8.230 nan 0.000 0.463 69 V N 2.387 122.128 119.914 -0.288 0.000 3.565 69 V HA 0.711 4.813 4.120 -0.029 0.000 0.260 69 V C 0.645 176.587 176.094 -0.254 0.000 1.231 69 V CA 0.590 62.714 62.300 -0.292 0.000 1.100 69 V CB -0.541 30.994 31.823 -0.481 0.000 0.807 69 V HN 0.899 nan 8.190 nan 0.000 0.454 70 A N -0.538 122.131 122.820 -0.250 0.000 2.594 70 A HA 0.808 5.111 4.320 -0.029 0.000 0.296 70 A C -0.641 176.828 177.584 -0.192 0.000 1.061 70 A CA 0.252 52.175 52.037 -0.191 0.000 0.689 70 A CB 1.666 20.568 19.000 -0.162 0.000 1.280 70 A HN 0.837 nan 8.150 nan 0.000 0.406 71 S N 1.745 117.360 115.700 -0.141 0.000 2.605 71 S HA 0.456 4.909 4.470 -0.029 0.000 0.279 71 S C -0.655 173.896 174.600 -0.081 0.000 1.166 71 S CA -0.399 57.730 58.200 -0.119 0.000 0.975 71 S CB 0.330 63.455 63.200 -0.125 0.000 1.111 71 S HN 1.144 nan 8.310 nan 0.000 0.465 72 N N 3.161 121.822 118.700 -0.065 0.000 2.686 72 N HA -0.217 4.506 4.740 -0.029 0.000 0.261 72 N C 0.940 176.417 175.510 -0.055 0.000 1.001 72 N CA 1.590 54.609 53.050 -0.052 0.000 0.764 72 N CB -1.323 37.141 38.487 -0.039 0.000 0.898 72 N HN 1.671 nan 8.380 nan 0.000 0.544 73 G N -2.724 106.038 108.800 -0.063 0.000 2.176 73 G HA2 -0.254 3.688 3.960 -0.029 0.000 0.253 73 G HA3 -0.254 3.688 3.960 -0.029 0.000 0.253 73 G C 0.113 174.978 174.900 -0.058 0.000 0.979 73 G CA 1.108 46.172 45.100 -0.061 0.000 0.641 73 G HN 0.973 nan 8.290 nan 0.000 0.530 74 K N -0.258 120.103 120.400 -0.065 0.000 2.244 74 K HA 0.875 5.178 4.320 -0.029 0.000 0.260 74 K C -0.360 176.191 176.600 -0.082 0.000 0.951 74 K CA -0.485 55.762 56.287 -0.066 0.000 0.826 74 K CB 1.839 34.302 32.500 -0.062 0.000 1.108 74 K HN 1.160 nan 8.250 nan 0.000 0.433 75 L N 3.535 124.711 121.223 -0.079 0.000 2.281 75 L HA 0.449 4.772 4.340 -0.029 0.000 0.285 75 L C 0.641 177.453 176.870 -0.098 0.000 1.074 75 L CA -0.238 54.545 54.840 -0.095 0.000 0.817 75 L CB 0.463 42.472 42.059 -0.083 0.000 1.168 75 L HN 0.832 nan 8.230 nan 0.000 0.434 76 I N 4.180 124.678 120.570 -0.121 0.000 3.039 76 I HA 0.123 4.276 4.170 -0.029 0.000 0.270 76 I C -0.190 175.856 176.117 -0.118 0.000 1.150 76 I CA 0.270 61.502 61.300 -0.113 0.000 1.448 76 I CB 0.423 38.349 38.000 -0.124 0.000 1.197 76 I HN 0.278 nan 8.210 nan 0.000 0.450 77 V N 4.066 123.886 119.914 -0.156 0.000 2.407 77 V HA 0.334 4.437 4.120 -0.029 0.000 0.291 77 V C -2.263 173.726 176.094 -0.175 0.000 1.018 77 V CA -1.601 60.601 62.300 -0.164 0.000 0.842 77 V CB 1.359 33.055 31.823 -0.212 0.000 0.996 77 V HN 0.017 nan 8.190 nan 0.000 0.426 78 P HA 0.259 nan 4.420 nan 0.000 0.274 78 P C -2.328 174.895 177.300 -0.128 0.000 1.246 78 P CA -1.551 61.479 63.100 -0.118 0.000 0.795 78 P CB 0.839 32.488 31.700 -0.086 0.000 1.006 79 P HA -0.198 nan 4.420 nan 0.000 0.216 79 P C 1.489 178.738 177.300 -0.085 0.000 1.153 79 P CA 1.751 64.788 63.100 -0.106 0.000 0.858 79 P CB -0.310 31.330 31.700 -0.100 0.000 0.789 80 E N -0.456 119.699 120.200 -0.074 0.000 2.409 80 E HA -0.174 4.158 4.350 -0.029 0.000 0.198 80 E C 0.323 176.895 176.600 -0.048 0.000 1.024 80 E CA 1.175 57.542 56.400 -0.054 0.000 0.861 80 E CB -0.812 28.858 29.700 -0.049 0.000 0.788 80 E HN 0.262 nan 8.360 nan 0.000 0.521 81 D N 0.559 120.920 120.400 -0.066 0.000 2.395 81 D HA 0.131 4.753 4.640 -0.029 0.000 0.213 81 D C 1.056 177.316 176.300 -0.066 0.000 1.110 81 D CA -0.068 53.896 54.000 -0.060 0.000 0.835 81 D CB 0.206 40.964 40.800 -0.070 0.000 0.965 81 D HN 0.165 nan 8.370 nan 0.000 0.505 82 R N 0.793 121.248 120.500 -0.075 0.000 2.334 82 R HA 0.144 4.467 4.340 -0.029 0.000 0.216 82 R C 0.073 176.437 176.300 0.106 0.000 0.905 82 R CA -0.118 55.944 56.100 -0.064 0.000 1.064 82 R CB 0.370 30.550 30.300 -0.200 0.000 1.046 82 R HN -0.081 nan 8.270 nan 0.000 0.508 83 K N 1.046 121.486 120.400 0.067 0.000 3.244 83 K HA -0.179 4.123 4.320 -0.029 0.000 0.270 83 K C -0.652 176.010 176.600 0.103 0.000 1.016 83 K CA 0.760 57.096 56.287 0.081 0.000 0.754 83 K CB -1.531 31.020 32.500 0.085 0.000 1.326 83 K HN 0.296 nan 8.250 nan 0.000 0.465 84 I N 0.009 120.631 120.570 0.087 0.000 2.493 84 I HA 0.391 4.543 4.170 -0.029 0.000 0.298 84 I C 0.902 177.046 176.117 0.046 0.000 0.998 84 I CA -0.743 60.608 61.300 0.085 0.000 1.137 84 I CB 2.051 40.109 38.000 0.097 0.000 1.310 84 I HN 0.184 nan 8.210 nan 0.000 0.445 85 G N 5.920 114.746 108.800 0.044 0.000 2.470 85 G HA2 0.729 4.671 3.960 -0.029 0.000 0.320 85 G HA3 0.729 4.671 3.960 -0.029 0.000 0.320 85 G C -0.905 173.993 174.900 -0.004 0.000 1.245 85 G CA -0.587 44.538 45.100 0.041 0.000 0.935 85 G HN 0.431 nan 8.290 nan 0.000 0.476 86 M N 2.070 121.648 119.600 -0.038 0.000 2.243 86 M HA 0.381 4.844 4.480 -0.029 0.000 0.324 86 M C -0.807 175.420 176.300 -0.121 0.000 1.031 86 M CA -0.773 54.332 55.300 -0.324 0.000 0.949 86 M CB 2.711 34.788 32.600 -0.871 0.000 1.615 86 M HN 0.141 nan 8.290 nan 0.000 0.430 87 V N 4.811 124.671 119.914 -0.089 0.000 2.305 87 V HA 0.472 4.575 4.120 -0.029 0.000 0.275 87 V C -1.192 175.085 176.094 0.305 0.000 1.020 87 V CA -0.442 61.895 62.300 0.061 0.000 0.811 87 V CB 0.535 32.376 31.823 0.031 0.000 1.031 87 V HN 0.572 nan 8.190 nan 0.000 0.439 88 F N 2.277 122.322 119.950 0.158 0.000 2.507 88 F HA 0.441 4.951 4.527 -0.027 0.000 0.325 88 F C 1.229 177.082 175.800 0.088 0.000 1.116 88 F CA -1.412 56.659 58.000 0.119 0.000 0.930 88 F CB 2.099 41.200 39.000 0.168 0.000 1.146 88 F HN 0.468 nan 8.300 nan 0.000 0.447 89 Q N 1.155 121.079 119.800 0.207 0.000 2.197 89 Q HA -0.187 4.136 4.340 -0.029 0.000 0.207 89 Q C 1.483 177.556 176.000 0.122 0.000 0.984 89 Q CA 2.541 58.409 55.803 0.109 0.000 0.869 89 Q CB 0.176 28.945 28.738 0.052 0.000 0.906 89 Q HN 0.848 nan 8.270 nan 0.000 0.426 90 T N -3.283 111.369 114.554 0.164 0.000 3.148 90 T HA -0.060 4.272 4.350 -0.029 0.000 0.253 90 T C -0.023 174.824 174.700 0.245 0.000 1.134 90 T CA -0.199 61.990 62.100 0.148 0.000 1.051 90 T CB -0.076 68.850 68.868 0.098 0.000 0.959 90 T HN 0.337 nan 8.240 nan 0.000 0.525 91 W N 3.241 124.586 121.300 0.075 0.000 2.309 91 W HA 0.770 5.413 4.660 -0.029 0.000 0.332 91 W C -0.141 176.338 176.519 -0.066 0.000 0.962 91 W CA -2.416 54.928 57.345 -0.001 0.000 1.497 91 W CB -0.324 29.140 29.460 0.006 0.000 1.308 91 W HN 0.278 nan 8.180 nan 0.000 0.384 92 A N 4.642 127.435 122.820 -0.046 0.000 2.259 92 A HA 0.615 4.918 4.320 -0.029 0.000 0.278 92 A C -0.209 177.119 177.584 -0.427 0.000 1.107 92 A CA -0.579 51.334 52.037 -0.207 0.000 0.828 92 A CB 0.485 19.412 19.000 -0.122 0.000 1.111 92 A HN 0.580 nan 8.150 nan 0.000 0.498 93 L N -0.141 120.891 121.223 -0.318 0.000 2.452 93 L HA 0.150 4.473 4.340 -0.029 0.000 0.267 93 L C -0.703 176.023 176.870 -0.241 0.000 1.188 93 L CA -0.161 54.503 54.840 -0.293 0.000 0.821 93 L CB 0.196 42.165 42.059 -0.150 0.000 1.102 93 L HN 0.644 nan 8.230 nan 0.000 0.470 94 Y N 3.023 123.233 120.300 -0.150 0.000 2.480 94 Y HA 0.068 4.599 4.550 -0.031 0.000 0.341 94 Y C -1.162 174.710 175.900 -0.047 0.000 1.031 94 Y CA -1.287 56.748 58.100 -0.108 0.000 1.295 94 Y CB 0.380 38.745 38.460 -0.159 0.000 1.162 94 Y HN 0.448 nan 8.280 nan 0.000 0.523 95 P HA -0.172 nan 4.420 nan 0.000 0.220 95 P C 0.634 177.936 177.300 0.004 0.000 1.148 95 P CA 1.395 64.513 63.100 0.030 0.000 0.803 95 P CB 0.482 32.169 31.700 -0.022 0.000 0.782 96 N N -0.666 118.047 118.700 0.022 0.000 2.273 96 N HA 0.177 4.899 4.740 -0.029 0.000 0.231 96 N C -0.333 175.303 175.510 0.209 0.000 1.134 96 N CA -0.104 52.914 53.050 -0.053 0.000 0.856 96 N CB -0.312 38.121 38.487 -0.089 0.000 1.068 96 N HN 0.073 nan 8.380 nan 0.000 0.510 97 L N 0.490 121.890 121.223 0.294 0.000 2.346 97 L HA 0.446 4.768 4.340 -0.029 0.000 0.274 97 L C 0.726 177.790 176.870 0.322 0.000 1.007 97 L CA -0.912 54.092 54.840 0.274 0.000 0.818 97 L CB 1.840 43.965 42.059 0.110 0.000 1.284 97 L HN 0.099 nan 8.230 nan 0.000 0.424 98 T N -0.992 113.639 114.554 0.129 0.000 2.701 98 T HA 0.214 4.547 4.350 -0.029 0.000 0.303 98 T C 1.296 176.026 174.700 0.049 0.000 1.030 98 T CA 0.082 62.146 62.100 -0.061 0.000 1.010 98 T CB 1.111 69.871 68.868 -0.181 0.000 1.007 98 T HN 0.665 nan 8.240 nan 0.000 0.532 99 A N 0.523 123.355 122.820 0.020 0.000 1.908 99 A HA -0.005 4.298 4.320 -0.029 0.000 0.218 99 A C 1.988 179.591 177.584 0.033 0.000 1.181 99 A CA 1.758 53.803 52.037 0.014 0.000 0.627 99 A CB -1.345 17.639 19.000 -0.027 0.000 0.818 99 A HN 0.896 nan 8.150 nan 0.000 0.445 100 F N 0.872 120.782 119.950 -0.066 0.000 2.095 100 F HA -0.207 4.303 4.527 -0.028 0.000 0.298 100 F C 2.261 178.059 175.800 -0.005 0.000 1.104 100 F CA 2.381 60.353 58.000 -0.047 0.000 1.232 100 F CB -0.265 38.695 39.000 -0.067 0.000 0.987 100 F HN 0.367 nan 8.300 nan 0.000 0.475 101 E N -0.139 120.196 120.200 0.225 0.000 2.110 101 E HA -0.224 4.109 4.350 -0.029 0.000 0.193 101 E C 2.002 178.646 176.600 0.073 0.000 0.988 101 E CA 1.056 57.555 56.400 0.166 0.000 0.804 101 E CB -0.316 29.492 29.700 0.180 0.000 0.745 101 E HN 0.495 nan 8.360 nan 0.000 0.458 102 N N 0.719 119.448 118.700 0.047 0.000 2.142 102 N HA -0.115 4.608 4.740 -0.029 0.000 0.186 102 N C 1.925 177.442 175.510 0.012 0.000 1.023 102 N CA 0.974 54.048 53.050 0.040 0.000 0.852 102 N CB -0.008 38.483 38.487 0.006 0.000 0.998 102 N HN 0.184 nan 8.380 nan 0.000 0.424 103 I N 0.907 121.428 120.570 -0.081 0.000 2.439 103 I HA -0.132 4.020 4.170 -0.029 0.000 0.251 103 I C 2.253 178.288 176.117 -0.136 0.000 1.139 103 I CA 0.512 61.740 61.300 -0.120 0.000 1.438 103 I CB -0.150 37.747 38.000 -0.173 0.000 1.085 103 I HN 0.027 nan 8.210 nan 0.000 0.427 104 A N 0.352 123.033 122.820 -0.231 0.000 2.067 104 A HA -0.160 4.143 4.320 -0.029 0.000 0.217 104 A C 2.119 179.693 177.584 -0.017 0.000 1.156 104 A CA 0.583 52.495 52.037 -0.210 0.000 0.683 104 A CB -0.762 18.036 19.000 -0.337 0.000 0.808 104 A HN 0.396 nan 8.150 nan 0.000 0.455 105 F N 1.680 121.590 119.950 -0.067 0.000 2.087 105 F HA -0.143 4.377 4.527 -0.012 0.000 0.299 105 F C -0.786 175.029 175.800 0.025 0.000 1.100 105 F CA 2.279 60.273 58.000 -0.009 0.000 1.226 105 F CB -1.008 38.012 39.000 0.034 0.000 0.983 105 F HN 0.192 nan 8.300 nan 0.000 0.479 106 P HA -0.107 nan 4.420 nan 0.000 0.225 106 P C 1.417 178.670 177.300 -0.078 0.000 1.148 106 P CA 1.312 64.421 63.100 0.014 0.000 0.779 106 P CB -0.132 31.641 31.700 0.122 0.000 0.780 107 L N -2.219 118.952 121.223 -0.087 0.000 2.592 107 L HA 0.048 4.371 4.340 -0.029 0.000 0.227 107 L C 1.869 178.676 176.870 -0.105 0.000 1.127 107 L CA 0.475 55.268 54.840 -0.079 0.000 0.884 107 L CB -1.091 40.932 42.059 -0.060 0.000 1.065 107 L HN -0.030 nan 8.230 nan 0.000 0.457 108 T N 0.359 114.805 114.554 -0.180 0.000 2.653 108 T HA -0.165 4.168 4.350 -0.029 0.000 0.268 108 T C 1.205 175.830 174.700 -0.124 0.000 1.035 108 T CA 1.467 63.458 62.100 -0.181 0.000 1.154 108 T CB -0.135 68.535 68.868 -0.330 0.000 0.862 108 T HN 0.331 nan 8.240 nan 0.000 0.441 109 N N 0.502 119.127 118.700 -0.126 0.000 2.467 109 N HA 0.214 4.937 4.740 -0.029 0.000 0.278 109 N C -0.057 175.416 175.510 -0.061 0.000 1.306 109 N CA -0.063 52.936 53.050 -0.085 0.000 0.905 109 N CB 0.698 39.133 38.487 -0.087 0.000 1.236 109 N HN 0.282 nan 8.380 nan 0.000 0.509 110 M N -0.066 119.501 119.600 -0.054 0.000 2.549 110 M HA 0.175 4.637 4.480 -0.029 0.000 0.273 110 M C 0.211 176.495 176.300 -0.026 0.000 1.213 110 M CA 0.023 55.301 55.300 -0.037 0.000 0.976 110 M CB -0.636 31.943 32.600 -0.034 0.000 1.457 110 M HN 0.030 nan 8.290 nan 0.000 0.485 111 K N 0.446 120.830 120.400 -0.026 0.000 3.071 111 K HA -0.170 4.132 4.320 -0.029 0.000 0.265 111 K C -0.479 176.114 176.600 -0.011 0.000 1.060 111 K CA 0.697 56.974 56.287 -0.017 0.000 0.767 111 K CB -1.629 30.862 32.500 -0.014 0.000 1.241 111 K HN 0.418 nan 8.250 nan 0.000 0.486 112 M N 0.542 120.135 119.600 -0.011 0.000 2.404 112 M HA 0.185 4.647 4.480 -0.029 0.000 0.338 112 M C 0.830 177.132 176.300 0.003 0.000 1.150 112 M CA -0.588 54.711 55.300 -0.003 0.000 1.016 112 M CB 1.899 34.497 32.600 -0.004 0.000 1.672 112 M HN 0.225 nan 8.290 nan 0.000 0.448 113 S N 1.435 117.141 115.700 0.010 0.000 2.617 113 S HA 0.200 4.652 4.470 -0.029 0.000 0.259 113 S C 0.922 175.539 174.600 0.028 0.000 1.301 113 S CA -0.494 57.715 58.200 0.015 0.000 0.984 113 S CB 1.014 64.224 63.200 0.015 0.000 0.954 113 S HN 0.859 nan 8.310 nan 0.000 0.572 114 K N 0.250 120.670 120.400 0.033 0.000 2.063 114 K HA -0.147 4.156 4.320 -0.029 0.000 0.208 114 K C 1.944 178.584 176.600 0.066 0.000 1.048 114 K CA 1.589 57.907 56.287 0.052 0.000 0.928 114 K CB -0.197 32.327 32.500 0.040 0.000 0.713 114 K HN 0.623 nan 8.250 nan 0.000 0.442 115 E N 0.750 120.979 120.200 0.048 0.000 2.106 115 E HA -0.169 4.163 4.350 -0.029 0.000 0.192 115 E C 1.873 178.507 176.600 0.057 0.000 0.984 115 E CA 1.163 57.594 56.400 0.051 0.000 0.806 115 E CB 0.052 29.773 29.700 0.034 0.000 0.750 115 E HN 0.439 nan 8.360 nan 0.000 0.458 116 E N 0.370 120.596 120.200 0.044 0.000 2.072 116 E HA -0.123 4.209 4.350 -0.029 0.000 0.191 116 E C 2.276 178.902 176.600 0.043 0.000 0.985 116 E CA 0.692 57.114 56.400 0.036 0.000 0.801 116 E CB -0.111 29.602 29.700 0.022 0.000 0.750 116 E HN 0.230 nan 8.360 nan 0.000 0.452 117 I N 0.848 121.448 120.570 0.049 0.000 2.179 117 I HA -0.295 3.858 4.170 -0.029 0.000 0.242 117 I C 2.770 178.940 176.117 0.088 0.000 1.088 117 I CA 1.099 62.425 61.300 0.043 0.000 1.357 117 I CB -0.244 37.787 38.000 0.052 0.000 1.051 117 I HN 0.047 nan 8.210 nan 0.000 0.409 118 R N 1.451 122.059 120.500 0.180 0.000 2.081 118 R HA -0.185 4.138 4.340 -0.029 0.000 0.235 118 R C 2.261 178.681 176.300 0.199 0.000 1.131 118 R CA 1.548 57.827 56.100 0.299 0.000 0.960 118 R CB -0.042 30.393 30.300 0.224 0.000 0.856 118 R HN 0.282 nan 8.270 nan 0.000 0.436 119 K N -0.268 120.204 120.400 0.121 0.000 2.057 119 K HA -0.181 4.122 4.320 -0.029 0.000 0.207 119 K C 2.245 178.890 176.600 0.075 0.000 1.049 119 K CA 1.409 57.751 56.287 0.092 0.000 0.931 119 K CB -0.145 32.392 32.500 0.061 0.000 0.714 119 K HN -0.011 nan 8.250 nan 0.000 0.440 120 R N 1.253 121.782 120.500 0.050 0.000 2.066 120 R HA -0.069 4.253 4.340 -0.029 0.000 0.232 120 R C 1.938 178.244 176.300 0.010 0.000 1.131 120 R CA 1.269 57.383 56.100 0.023 0.000 0.955 120 R CB -0.731 29.571 30.300 0.003 0.000 0.851 120 R HN -0.047 nan 8.270 nan 0.000 0.432 121 V N 1.276 121.176 119.914 -0.023 0.000 2.295 121 V HA -0.224 3.878 4.120 -0.029 0.000 0.246 121 V C 2.113 178.233 176.094 0.044 0.000 1.049 121 V CA 2.270 64.517 62.300 -0.088 0.000 1.024 121 V CB -0.509 31.085 31.823 -0.381 0.000 0.648 121 V HN 0.429 nan 8.190 nan 0.000 0.447 122 E N -0.300 119.992 120.200 0.154 0.000 2.110 122 E HA -0.271 4.061 4.350 -0.029 0.000 0.193 122 E C 2.264 178.984 176.600 0.200 0.000 0.988 122 E CA 1.364 57.926 56.400 0.269 0.000 0.804 122 E CB -0.093 29.801 29.700 0.324 0.000 0.745 122 E HN 0.739 nan 8.360 nan 0.000 0.458 123 E N 0.785 121.048 120.200 0.105 0.000 2.051 123 E HA -0.171 4.162 4.350 -0.029 0.000 0.192 123 E C 2.129 178.760 176.600 0.052 0.000 0.991 123 E CA 1.253 57.688 56.400 0.059 0.000 0.799 123 E CB 0.165 29.888 29.700 0.039 0.000 0.748 123 E HN 0.035 nan 8.360 nan 0.000 0.449 124 V N 1.349 121.290 119.914 0.045 0.000 2.358 124 V HA -0.217 3.885 4.120 -0.029 0.000 0.246 124 V C 2.518 178.641 176.094 0.048 0.000 1.047 124 V CA 1.698 64.017 62.300 0.032 0.000 1.035 124 V CB -0.756 31.073 31.823 0.010 0.000 0.658 124 V HN 0.455 nan 8.190 nan 0.000 0.452 125 A N 0.366 123.231 122.820 0.075 0.000 1.933 125 A HA -0.202 4.100 4.320 -0.029 0.000 0.218 125 A C 2.470 180.138 177.584 0.140 0.000 1.175 125 A CA 2.503 54.599 52.037 0.099 0.000 0.628 125 A CB -0.661 18.412 19.000 0.121 0.000 0.814 125 A HN 0.536 nan 8.150 nan 0.000 0.444 126 K N 0.093 120.577 120.400 0.140 0.000 2.057 126 K HA 0.028 4.330 4.320 -0.029 0.000 0.207 126 K C 1.846 178.475 176.600 0.048 0.000 1.049 126 K CA 1.533 57.861 56.287 0.069 0.000 0.931 126 K CB -1.051 31.425 32.500 -0.040 0.000 0.714 126 K HN 0.547 nan 8.250 nan 0.000 0.440 127 I N 0.346 120.939 120.570 0.039 0.000 2.286 127 I HA -0.168 3.985 4.170 -0.029 0.000 0.248 127 I C 1.972 178.111 176.117 0.037 0.000 1.115 127 I CA 1.108 62.426 61.300 0.029 0.000 1.392 127 I CB 0.051 38.066 38.000 0.025 0.000 1.065 127 I HN 0.186 nan 8.210 nan 0.000 0.418 128 L N -0.055 121.195 121.223 0.045 0.000 2.653 128 L HA 0.078 4.400 4.340 -0.029 0.000 0.231 128 L C 0.227 177.132 176.870 0.059 0.000 1.153 128 L CA -0.051 54.815 54.840 0.043 0.000 0.933 128 L CB -0.329 41.749 42.059 0.032 0.000 1.175 128 L HN 0.222 nan 8.230 nan 0.000 0.473 129 D N 1.439 121.889 120.400 0.084 0.000 2.689 129 D HA -0.230 4.393 4.640 -0.029 0.000 0.237 129 D C 0.548 176.958 176.300 0.183 0.000 1.148 129 D CA 0.859 54.942 54.000 0.138 0.000 0.656 129 D CB -0.787 40.077 40.800 0.107 0.000 1.050 129 D HN 0.609 nan 8.370 nan 0.000 0.426 130 I N -3.849 116.785 120.570 0.106 0.000 3.966 130 I HA 0.211 4.363 4.170 -0.029 0.000 0.324 130 I C 1.622 177.702 176.117 -0.062 0.000 1.517 130 I CA -0.860 60.398 61.300 -0.071 0.000 1.117 130 I CB 0.134 38.076 38.000 -0.096 0.000 1.190 130 I HN 0.031 nan 8.210 nan 0.000 0.466 131 H N 3.640 122.740 119.070 0.050 0.000 2.422 131 H HA -0.201 4.337 4.556 -0.029 0.000 0.298 131 H C 1.811 177.167 175.328 0.046 0.000 1.098 131 H CA 2.343 58.429 56.048 0.063 0.000 1.315 131 H CB -0.001 29.820 29.762 0.098 0.000 1.382 131 H HN 0.681 nan 8.280 nan 0.000 0.523 132 H N 0.034 119.125 119.070 0.035 0.000 2.555 132 H HA 0.036 4.575 4.556 -0.029 0.000 0.269 132 H C 1.471 176.714 175.328 -0.142 0.000 0.988 132 H CA 1.033 57.068 56.048 -0.023 0.000 1.178 132 H CB -0.610 29.160 29.762 0.014 0.000 1.373 132 H HN 0.318 nan 8.280 nan 0.000 0.588 133 V N -1.941 117.646 119.914 -0.545 0.000 3.159 133 V HA 0.217 4.319 4.120 -0.029 0.000 0.333 133 V C 1.772 177.656 176.094 -0.350 0.000 1.424 133 V CA -0.329 61.577 62.300 -0.658 0.000 1.125 133 V CB -0.486 30.807 31.823 -0.883 0.000 1.075 133 V HN 0.118 nan 8.190 nan 0.000 0.482 134 L N 0.537 121.630 121.223 -0.216 0.000 2.187 134 L HA -0.089 4.233 4.340 -0.029 0.000 0.213 134 L C 2.242 179.086 176.870 -0.042 0.000 1.100 134 L CA 2.137 56.922 54.840 -0.091 0.000 0.765 134 L CB -0.535 41.489 42.059 -0.060 0.000 0.904 134 L HN 0.511 nan 8.230 nan 0.000 0.437 135 N N -2.188 116.485 118.700 -0.045 0.000 2.467 135 N HA -0.014 4.708 4.740 -0.029 0.000 0.184 135 N C 0.201 175.662 175.510 -0.082 0.000 1.106 135 N CA -0.179 52.830 53.050 -0.068 0.000 0.892 135 N CB 0.137 38.587 38.487 -0.063 0.000 0.969 135 N HN 0.450 nan 8.380 nan 0.000 0.454 136 H N -0.199 118.750 119.070 -0.201 0.000 2.629 136 H HA 0.070 4.608 4.556 -0.029 0.000 0.357 136 H C -0.180 175.023 175.328 -0.209 0.000 1.121 136 H CA -0.399 55.538 56.048 -0.185 0.000 1.406 136 H CB 0.787 30.498 29.762 -0.085 0.000 1.456 136 H HN -0.031 nan 8.280 nan 0.000 0.579 137 F N 2.090 122.087 119.950 0.079 0.000 2.406 137 F HA 0.061 4.570 4.527 -0.031 0.000 0.327 137 F C -1.120 174.711 175.800 0.052 0.000 1.153 137 F CA -1.979 56.049 58.000 0.047 0.000 1.218 137 F CB 0.407 39.415 39.000 0.014 0.000 1.215 137 F HN 0.477 nan 8.300 nan 0.000 0.570 138 P HA -0.220 nan 4.420 nan 0.000 0.216 138 P C 1.534 178.896 177.300 0.104 0.000 1.150 138 P CA 1.623 64.796 63.100 0.121 0.000 0.843 138 P CB -0.008 31.736 31.700 0.073 0.000 0.787 139 R N 0.152 120.719 120.500 0.112 0.000 2.152 139 R HA -0.152 4.170 4.340 -0.029 0.000 0.232 139 R C 1.121 177.471 176.300 0.083 0.000 1.117 139 R CA 1.388 57.531 56.100 0.071 0.000 0.981 139 R CB -0.223 30.103 30.300 0.044 0.000 0.870 139 R HN 0.095 nan 8.270 nan 0.000 0.451 140 E N -0.148 120.126 120.200 0.123 0.000 2.465 140 E HA 0.142 4.475 4.350 -0.029 0.000 0.191 140 E C -0.457 176.258 176.600 0.192 0.000 1.053 140 E CA 0.053 56.527 56.400 0.122 0.000 0.869 140 E CB 0.324 30.054 29.700 0.050 0.000 0.977 140 E HN 0.269 nan 8.360 nan 0.000 0.483 141 L N 0.763 122.069 121.223 0.139 0.000 2.360 141 L HA 0.342 4.664 4.340 -0.029 0.000 0.271 141 L C 0.724 177.626 176.870 0.053 0.000 1.057 141 L CA -0.913 53.978 54.840 0.085 0.000 0.803 141 L CB 1.339 43.420 42.059 0.036 0.000 1.207 141 L HN 0.029 nan 8.230 nan 0.000 0.445 142 S N 0.627 116.347 115.700 0.035 0.000 2.608 142 S HA 0.145 4.598 4.470 -0.029 0.000 0.261 142 S C 1.230 175.844 174.600 0.023 0.000 1.314 142 S CA -0.165 58.053 58.200 0.030 0.000 0.992 142 S CB 1.208 64.424 63.200 0.027 0.000 0.935 142 S HN 0.793 nan 8.310 nan 0.000 0.564 143 G N 0.657 109.472 108.800 0.025 0.000 2.446 143 G HA2 -0.073 3.870 3.960 -0.029 0.000 0.217 143 G HA3 -0.073 3.870 3.960 -0.029 0.000 0.217 143 G C 1.579 176.495 174.900 0.028 0.000 1.168 143 G CA 0.889 46.005 45.100 0.026 0.000 0.771 143 G HN 1.133 nan 8.290 nan 0.000 0.551 144 A N 0.245 123.081 122.820 0.027 0.000 1.902 144 A HA -0.064 4.239 4.320 -0.029 0.000 0.217 144 A C 2.342 179.937 177.584 0.017 0.000 1.181 144 A CA 1.927 53.981 52.037 0.029 0.000 0.623 144 A CB -0.409 18.606 19.000 0.026 0.000 0.818 144 A HN 0.465 nan 8.150 nan 0.000 0.443 145 Q N -0.696 119.106 119.800 0.003 0.000 2.124 145 Q HA -0.222 4.101 4.340 -0.029 0.000 0.202 145 Q C 2.282 178.267 176.000 -0.026 0.000 0.977 145 Q CA 1.691 57.479 55.803 -0.025 0.000 0.850 145 Q CB -0.191 28.514 28.738 -0.056 0.000 0.901 145 Q HN 0.783 nan 8.270 nan 0.000 0.429 146 Q N 0.192 119.985 119.800 -0.012 0.000 2.084 146 Q HA -0.241 4.082 4.340 -0.029 0.000 0.202 146 Q C 2.067 178.052 176.000 -0.024 0.000 0.978 146 Q CA 1.345 57.135 55.803 -0.020 0.000 0.844 146 Q CB -0.051 28.681 28.738 -0.010 0.000 0.898 146 Q HN 0.252 nan 8.270 nan 0.000 0.426 147 Q N 0.987 120.790 119.800 0.004 0.000 2.061 147 Q HA -0.163 4.159 4.340 -0.029 0.000 0.204 147 Q C 1.821 177.828 176.000 0.011 0.000 0.984 147 Q CA 1.637 57.455 55.803 0.024 0.000 0.846 147 Q CB 0.099 28.882 28.738 0.075 0.000 0.902 147 Q HN 0.213 nan 8.270 nan 0.000 0.421 148 R N -1.075 119.430 120.500 0.008 0.000 2.092 148 R HA -0.057 4.265 4.340 -0.029 0.000 0.231 148 R C 2.258 178.542 176.300 -0.026 0.000 1.119 148 R CA 1.275 57.377 56.100 0.002 0.000 0.970 148 R CB -0.241 30.063 30.300 0.006 0.000 0.864 148 R HN 0.147 nan 8.270 nan 0.000 0.440 149 V N 0.977 120.862 119.914 -0.047 0.000 2.358 149 V HA -0.222 3.881 4.120 -0.029 0.000 0.246 149 V C 2.411 178.442 176.094 -0.104 0.000 1.047 149 V CA 1.941 64.199 62.300 -0.071 0.000 1.035 149 V CB -0.639 31.140 31.823 -0.073 0.000 0.658 149 V HN 0.396 nan 8.190 nan 0.000 0.452 150 A N -0.235 122.514 122.820 -0.119 0.000 1.902 150 A HA -0.184 4.118 4.320 -0.029 0.000 0.217 150 A C 2.151 179.655 177.584 -0.133 0.000 1.181 150 A CA 1.973 53.898 52.037 -0.186 0.000 0.623 150 A CB -0.533 18.365 19.000 -0.171 0.000 0.818 150 A HN 0.438 nan 8.150 nan 0.000 0.443 151 L N -0.338 120.849 121.223 -0.059 0.000 2.093 151 L HA -0.005 4.318 4.340 -0.029 0.000 0.208 151 L C 2.683 179.540 176.870 -0.023 0.000 1.085 151 L CA 1.983 56.811 54.840 -0.020 0.000 0.755 151 L CB -0.814 41.256 42.059 0.020 0.000 0.904 151 L HN 0.345 nan 8.230 nan 0.000 0.435 152 A N -0.402 122.398 122.820 -0.033 0.000 1.902 152 A HA -0.263 4.039 4.320 -0.029 0.000 0.217 152 A C 2.534 180.093 177.584 -0.041 0.000 1.181 152 A CA 1.813 53.832 52.037 -0.030 0.000 0.623 152 A CB -0.672 18.306 19.000 -0.037 0.000 0.818 152 A HN 0.492 nan 8.150 nan 0.000 0.443 153 R N -0.316 120.139 120.500 -0.076 0.000 2.091 153 R HA -0.149 4.174 4.340 -0.029 0.000 0.238 153 R C 2.202 178.500 176.300 -0.004 0.000 1.136 153 R CA 1.579 57.636 56.100 -0.071 0.000 0.959 153 R CB -0.416 29.767 30.300 -0.194 0.000 0.856 153 R HN 0.439 nan 8.270 nan 0.000 0.437 154 A N 0.426 123.239 122.820 -0.012 0.000 2.015 154 A HA -0.050 4.253 4.320 -0.029 0.000 0.219 154 A C 1.940 179.553 177.584 0.048 0.000 1.163 154 A CA 0.986 53.056 52.037 0.055 0.000 0.646 154 A CB -0.138 18.883 19.000 0.036 0.000 0.806 154 A HN 0.372 nan 8.150 nan 0.000 0.448 155 L N -1.345 119.894 121.223 0.026 0.000 2.616 155 L HA 0.102 4.425 4.340 -0.029 0.000 0.229 155 L C 2.064 178.945 176.870 0.019 0.000 1.110 155 L CA -0.007 54.848 54.840 0.025 0.000 0.884 155 L CB 0.250 42.322 42.059 0.021 0.000 1.115 155 L HN 0.225 nan 8.230 nan 0.000 0.481 156 V N 0.612 120.534 119.914 0.014 0.000 2.594 156 V HA -0.220 3.883 4.120 -0.029 0.000 0.253 156 V C 1.775 177.873 176.094 0.006 0.000 1.069 156 V CA 1.807 64.108 62.300 0.001 0.000 1.082 156 V CB -0.177 31.636 31.823 -0.017 0.000 0.680 156 V HN 0.423 nan 8.190 nan 0.000 0.469 157 K N -0.036 120.375 120.400 0.018 0.000 2.446 157 K HA 0.145 4.447 4.320 -0.029 0.000 0.203 157 K C 0.166 176.778 176.600 0.019 0.000 1.027 157 K CA 0.329 56.626 56.287 0.016 0.000 1.166 157 K CB -0.009 32.502 32.500 0.019 0.000 0.869 157 K HN 0.453 nan 8.250 nan 0.000 0.504 158 D N 1.962 122.374 120.400 0.021 0.000 3.205 158 D HA -0.108 4.514 4.640 -0.029 0.000 0.227 158 D C -2.455 173.862 176.300 0.029 0.000 1.171 158 D CA 0.018 54.032 54.000 0.023 0.000 0.929 158 D CB 0.173 40.984 40.800 0.019 0.000 0.900 158 D HN 0.151 nan 8.370 nan 0.000 0.404 159 P HA 0.202 nan 4.420 nan 0.000 0.276 159 P C 0.099 177.424 177.300 0.041 0.000 1.252 159 P CA -0.469 62.657 63.100 0.043 0.000 0.802 159 P CB 1.266 32.995 31.700 0.048 0.000 1.035 160 S N -0.767 114.963 115.700 0.049 0.000 2.502 160 S HA 0.157 4.610 4.470 -0.029 0.000 0.215 160 S C 0.388 175.001 174.600 0.021 0.000 1.009 160 S CA 0.147 58.369 58.200 0.036 0.000 0.908 160 S CB -0.247 62.980 63.200 0.043 0.000 0.801 160 S HN 0.375 nan 8.310 nan 0.000 0.505 161 L N 1.594 122.839 121.223 0.036 0.000 2.438 161 L HA 0.674 4.997 4.340 -0.029 0.000 0.270 161 L C -1.620 175.281 176.870 0.052 0.000 0.972 161 L CA -0.792 54.062 54.840 0.023 0.000 0.831 161 L CB 1.753 43.811 42.059 -0.002 0.000 1.273 161 L HN 0.023 nan 8.230 nan 0.000 0.405 162 L N 5.789 127.045 121.223 0.055 0.000 2.305 162 L HA 0.641 4.964 4.340 -0.029 0.000 0.284 162 L C -1.493 175.437 176.870 0.099 0.000 1.013 162 L CA -0.167 54.715 54.840 0.069 0.000 0.819 162 L CB 1.320 43.419 42.059 0.067 0.000 1.227 162 L HN 0.599 nan 8.230 nan 0.000 0.417 163 L N 6.402 127.698 121.223 0.122 0.000 2.313 163 L HA 0.543 4.866 4.340 -0.029 0.000 0.283 163 L C -1.176 175.870 176.870 0.294 0.000 1.013 163 L CA -0.690 54.285 54.840 0.225 0.000 0.816 163 L CB 1.576 43.822 42.059 0.311 0.000 1.236 163 L HN 0.481 nan 8.230 nan 0.000 0.419 164 L N 3.358 124.739 121.223 0.263 0.000 2.349 164 L HA 0.488 4.810 4.340 -0.029 0.000 0.278 164 L C -0.576 176.392 176.870 0.164 0.000 0.996 164 L CA -0.131 54.828 54.840 0.198 0.000 0.825 164 L CB 1.776 43.855 42.059 0.033 0.000 1.243 164 L HN 0.382 nan 8.230 nan 0.000 0.412 165 D N 4.044 124.550 120.400 0.176 0.000 2.462 165 D HA 0.206 4.828 4.640 -0.029 0.000 0.245 165 D C -0.186 176.110 176.300 -0.008 0.000 1.122 165 D CA -0.175 53.812 54.000 -0.022 0.000 0.864 165 D CB 0.949 41.530 40.800 -0.365 0.000 1.098 165 D HN 0.490 nan 8.370 nan 0.000 0.541 166 E N 2.680 122.872 120.200 -0.014 0.000 2.269 166 E HA -0.162 4.171 4.350 -0.029 0.000 0.223 166 E C -1.676 174.874 176.600 -0.085 0.000 1.244 166 E CA 0.264 56.669 56.400 0.007 0.000 0.713 166 E CB -0.695 29.033 29.700 0.047 0.000 1.178 166 E HN 0.568 nan 8.360 nan 0.000 0.370 167 P HA -0.097 nan 4.420 nan 0.000 0.226 167 P C 0.908 177.903 177.300 -0.508 0.000 1.153 167 P CA 1.019 63.826 63.100 -0.488 0.000 0.777 167 P CB -0.070 31.106 31.700 -0.874 0.000 0.794 168 F N -1.200 118.799 119.950 0.082 0.000 2.688 168 F HA 0.249 4.759 4.527 -0.028 0.000 0.310 168 F C 1.921 177.761 175.800 0.067 0.000 1.098 168 F CA -0.237 57.800 58.000 0.062 0.000 1.228 168 F CB -0.103 38.927 39.000 0.050 0.000 1.042 168 F HN -0.242 nan 8.300 nan 0.000 0.557 169 S N 0.133 115.938 115.700 0.175 0.000 2.515 169 S HA -0.083 4.370 4.470 -0.029 0.000 0.231 169 S C 1.616 176.279 174.600 0.104 0.000 0.987 169 S CA 0.627 58.920 58.200 0.155 0.000 0.936 169 S CB -0.229 63.054 63.200 0.137 0.000 0.766 169 S HN 0.333 nan 8.310 nan 0.000 0.528 170 N N 1.028 119.783 118.700 0.092 0.000 2.446 170 N HA 0.192 4.915 4.740 -0.029 0.000 0.179 170 N C 0.143 175.694 175.510 0.069 0.000 1.054 170 N CA 0.271 53.360 53.050 0.064 0.000 0.905 170 N CB -0.059 38.457 38.487 0.047 0.000 0.973 170 N HN 0.382 nan 8.380 nan 0.000 0.448 171 L N 1.010 122.291 121.223 0.097 0.000 2.399 171 L HA 0.285 4.608 4.340 -0.029 0.000 0.266 171 L C 0.804 177.713 176.870 0.065 0.000 1.114 171 L CA -0.604 54.285 54.840 0.082 0.000 0.804 171 L CB 0.388 42.509 42.059 0.104 0.000 1.146 171 L HN 0.114 nan 8.230 nan 0.000 0.451 172 D N 1.294 121.720 120.400 0.043 0.000 2.423 172 D HA 0.342 4.964 4.640 -0.029 0.000 0.238 172 D C 1.130 177.445 176.300 0.026 0.000 1.142 172 D CA 0.302 54.320 54.000 0.030 0.000 0.884 172 D CB 1.055 41.866 40.800 0.019 0.000 1.199 172 D HN 0.816 nan 8.370 nan 0.000 0.438 173 A N 1.160 123.993 122.820 0.021 0.000 1.958 173 A HA 0.044 4.347 4.320 -0.029 0.000 0.221 173 A C 2.623 180.200 177.584 -0.011 0.000 1.178 173 A CA 3.278 55.320 52.037 0.010 0.000 0.642 173 A CB -0.930 18.071 19.000 0.002 0.000 0.816 173 A HN 1.271 nan 8.150 nan 0.000 0.453 174 R N -1.883 118.610 120.500 -0.012 0.000 2.237 174 R HA 0.115 4.438 4.340 -0.029 0.000 0.219 174 R C 1.670 177.954 176.300 -0.026 0.000 1.080 174 R CA 1.989 58.075 56.100 -0.022 0.000 0.995 174 R CB -0.860 nan 30.300 nan 0.000 0.875 174 R HN 0.507 nan 8.270 nan 0.000 0.462 175 M N -0.324 119.265 119.600 -0.017 0.000 2.441 175 M HA 0.305 4.768 4.480 -0.029 0.000 0.244 175 M C 1.787 178.057 176.300 -0.050 0.000 1.122 175 M CA 0.158 55.446 55.300 -0.021 0.000 1.041 175 M CB 0.368 32.970 32.600 0.004 0.000 1.438 175 M HN 0.329 nan 8.290 nan 0.000 0.484 176 R N -0.233 120.228 120.500 -0.066 0.000 2.115 176 R HA -0.072 4.251 4.340 -0.029 0.000 0.226 176 R C 1.202 177.346 176.300 -0.259 0.000 1.100 176 R CA 1.056 57.065 56.100 -0.151 0.000 0.980 176 R CB -0.218 30.029 30.300 -0.088 0.000 0.875 176 R HN 0.308 nan 8.270 nan 0.000 0.445 177 D N 0.087 120.388 120.400 -0.165 0.000 2.117 177 D HA -0.122 4.500 4.640 -0.029 0.000 0.197 177 D C 1.836 178.040 176.300 -0.160 0.000 0.987 177 D CA 1.190 55.093 54.000 -0.162 0.000 0.829 177 D CB -0.197 40.541 40.800 -0.103 0.000 0.961 177 D HN -0.005 nan 8.370 nan 0.000 0.460 178 S N -0.145 115.483 115.700 -0.120 0.000 2.368 178 S HA -0.151 4.301 4.470 -0.029 0.000 0.225 178 S C 1.988 176.522 174.600 -0.111 0.000 1.030 178 S CA 1.440 59.587 58.200 -0.088 0.000 0.999 178 S CB -0.097 63.073 63.200 -0.050 0.000 0.844 178 S HN 0.288 nan 8.310 nan 0.000 0.459 179 A N 1.337 124.056 122.820 -0.168 0.000 1.930 179 A HA -0.024 4.279 4.320 -0.029 0.000 0.217 179 A C 2.163 179.551 177.584 -0.327 0.000 1.175 179 A CA 1.241 53.180 52.037 -0.163 0.000 0.627 179 A CB -0.487 18.447 19.000 -0.110 0.000 0.815 179 A HN 0.573 nan 8.150 nan 0.000 0.443 180 R N -0.369 119.757 120.500 -0.623 0.000 2.081 180 R HA -0.049 4.274 4.340 -0.029 0.000 0.235 180 R C 2.446 178.658 176.300 -0.147 0.000 1.131 180 R CA 1.201 57.001 56.100 -0.499 0.000 0.960 180 R CB -0.467 29.561 30.300 -0.453 0.000 0.856 180 R HN 0.494 nan 8.270 nan 0.000 0.436 181 A N 1.199 123.945 122.820 -0.123 0.000 1.933 181 A HA -0.155 4.147 4.320 -0.029 0.000 0.218 181 A C 2.076 179.652 177.584 -0.014 0.000 1.175 181 A CA 1.090 53.095 52.037 -0.052 0.000 0.628 181 A CB -0.427 18.542 19.000 -0.051 0.000 0.814 181 A HN 0.244 nan 8.150 nan 0.000 0.444 182 L N -0.177 121.042 121.223 -0.008 0.000 2.056 182 L HA -0.085 4.238 4.340 -0.029 0.000 0.207 182 L C 2.353 179.260 176.870 0.061 0.000 1.078 182 L CA 1.824 56.681 54.840 0.029 0.000 0.749 182 L CB -0.515 41.568 42.059 0.039 0.000 0.901 182 L HN 0.136 nan 8.230 nan 0.000 0.433 183 V N 0.015 119.989 119.914 0.100 0.000 2.407 183 V HA -0.314 3.788 4.120 -0.029 0.000 0.248 183 V C 2.661 178.813 176.094 0.096 0.000 1.055 183 V CA 2.089 64.473 62.300 0.141 0.000 1.049 183 V CB -0.709 31.276 31.823 0.270 0.000 0.662 183 V HN 0.554 nan 8.190 nan 0.000 0.455 184 K N 0.387 120.828 120.400 0.070 0.000 2.026 184 K HA -0.230 4.072 4.320 -0.029 0.000 0.208 184 K C 2.276 178.899 176.600 0.039 0.000 1.048 184 K CA 2.040 58.356 56.287 0.049 0.000 0.929 184 K CB -0.236 32.281 32.500 0.028 0.000 0.713 184 K HN 0.564 nan 8.250 nan 0.000 0.439 185 E N 0.463 120.682 120.200 0.032 0.000 2.051 185 E HA -0.125 4.208 4.350 -0.029 0.000 0.192 185 E C 2.005 178.624 176.600 0.032 0.000 0.991 185 E CA 1.670 58.086 56.400 0.027 0.000 0.799 185 E CB -1.075 28.638 29.700 0.021 0.000 0.748 185 E HN 0.212 nan 8.360 nan 0.000 0.449 186 V N 1.072 121.011 119.914 0.041 0.000 2.287 186 V HA -0.303 3.799 4.120 -0.029 0.000 0.248 186 V C 2.815 178.934 176.094 0.041 0.000 1.053 186 V CA 2.186 64.511 62.300 0.042 0.000 1.027 186 V CB -0.308 31.546 31.823 0.052 0.000 0.646 186 V HN 0.611 nan 8.190 nan 0.000 0.447 187 Q N -0.226 119.603 119.800 0.048 0.000 2.084 187 Q HA -0.208 4.115 4.340 -0.029 0.000 0.202 187 Q C 2.532 178.553 176.000 0.035 0.000 0.978 187 Q CA 2.329 58.160 55.803 0.046 0.000 0.844 187 Q CB -0.434 28.336 28.738 0.054 0.000 0.898 187 Q HN 0.596 nan 8.270 nan 0.000 0.426 188 S N 0.044 115.763 115.700 0.032 0.000 2.368 188 S HA -0.172 4.281 4.470 -0.029 0.000 0.225 188 S C 2.046 176.659 174.600 0.022 0.000 1.030 188 S CA 1.543 59.758 58.200 0.025 0.000 0.999 188 S CB -0.204 63.009 63.200 0.021 0.000 0.844 188 S HN 0.471 nan 8.310 nan 0.000 0.459 189 R N 0.029 120.542 120.500 0.022 0.000 2.075 189 R HA 0.073 4.395 4.340 -0.029 0.000 0.232 189 R C 2.076 178.388 176.300 0.020 0.000 1.126 189 R CA 1.509 57.620 56.100 0.019 0.000 0.963 189 R CB -0.203 30.109 30.300 0.020 0.000 0.858 189 R HN 0.442 nan 8.270 nan 0.000 0.435 190 L N -1.220 120.017 121.223 0.023 0.000 2.354 190 L HA 0.263 4.586 4.340 -0.029 0.000 0.212 190 L C 1.311 178.194 176.870 0.022 0.000 1.091 190 L CA 0.508 55.361 54.840 0.023 0.000 0.828 190 L CB 0.200 42.275 42.059 0.027 0.000 0.973 190 L HN 0.591 nan 8.230 nan 0.000 0.461 191 G N 1.149 109.963 108.800 0.023 0.000 2.153 191 G HA2 -0.267 3.675 3.960 -0.029 0.000 0.252 191 G HA3 -0.267 3.675 3.960 -0.029 0.000 0.252 191 G C 0.432 175.345 174.900 0.021 0.000 0.994 191 G CA 0.320 45.432 45.100 0.021 0.000 0.698 191 G HN 0.255 nan 8.290 nan 0.000 0.521 192 V N -1.498 118.431 119.914 0.025 0.000 2.843 192 V HA 0.629 4.731 4.120 -0.029 0.000 0.305 192 V C 1.025 177.132 176.094 0.022 0.000 1.065 192 V CA 0.227 62.541 62.300 0.023 0.000 1.116 192 V CB 0.690 32.532 31.823 0.031 0.000 0.968 192 V HN 0.372 nan 8.190 nan 0.000 0.487 193 T N 5.378 119.936 114.554 0.007 0.000 2.926 193 T HA 0.439 4.772 4.350 -0.029 0.000 0.307 193 T C -0.277 174.440 174.700 0.029 0.000 1.059 193 T CA 0.156 62.258 62.100 0.004 0.000 1.122 193 T CB 0.518 69.358 68.868 -0.047 0.000 0.972 193 T HN 0.818 nan 8.240 nan 0.000 0.545 194 L N 3.526 124.784 121.223 0.059 0.000 2.436 194 L HA 0.756 5.079 4.340 -0.029 0.000 0.268 194 L C -1.760 175.189 176.870 0.132 0.000 0.974 194 L CA -1.098 53.795 54.840 0.088 0.000 0.826 194 L CB 1.687 43.799 42.059 0.089 0.000 1.291 194 L HN 0.513 nan 8.230 nan 0.000 0.406 195 L N 5.789 127.101 121.223 0.148 0.000 2.381 195 L HA 0.720 5.043 4.340 -0.029 0.000 0.274 195 L C -1.655 175.326 176.870 0.185 0.000 0.988 195 L CA -0.369 54.597 54.840 0.210 0.000 0.824 195 L CB 1.932 44.126 42.059 0.224 0.000 1.263 195 L HN 0.412 nan 8.230 nan 0.000 0.410 196 V N 6.545 126.559 119.914 0.166 0.000 2.540 196 V HA 0.815 4.917 4.120 -0.029 0.000 0.302 196 V C -1.122 175.034 176.094 0.103 0.000 1.035 196 V CA -0.246 62.124 62.300 0.116 0.000 0.873 196 V CB 2.214 34.090 31.823 0.089 0.000 0.992 196 V HN 0.775 nan 8.190 nan 0.000 0.428 197 V N 3.847 123.814 119.914 0.089 0.000 2.555 197 V HA 1.016 5.118 4.120 -0.029 0.000 0.302 197 V C -0.476 175.649 176.094 0.051 0.000 1.038 197 V CA 0.008 62.351 62.300 0.070 0.000 0.887 197 V CB 1.555 33.431 31.823 0.090 0.000 0.991 197 V HN 1.168 nan 8.190 nan 0.000 0.434 198 S N 1.204 116.935 115.700 0.052 0.000 2.567 198 S HA 0.438 4.890 4.470 -0.029 0.000 0.270 198 S C 0.192 174.843 174.600 0.085 0.000 1.152 198 S CA 0.036 58.284 58.200 0.081 0.000 0.835 198 S CB 1.538 64.760 63.200 0.036 0.000 1.115 198 S HN 1.312 nan 8.310 nan 0.000 0.459 199 H N 1.039 120.127 119.070 0.031 0.000 2.525 199 H HA 0.233 4.772 4.556 -0.029 0.000 0.275 199 H C -0.074 175.286 175.328 0.053 0.000 0.984 199 H CA 0.307 56.376 56.048 0.034 0.000 1.264 199 H CB -0.147 29.633 29.762 0.029 0.000 1.432 199 H HN 0.436 nan 8.280 nan 0.000 0.549 200 D N 2.970 122.981 120.400 -0.648 0.000 2.359 200 D HA 0.136 4.759 4.640 -0.029 0.000 0.230 200 D C -1.604 174.630 176.300 -0.110 0.000 1.118 200 D CA -2.645 51.091 54.000 -0.441 0.000 0.844 200 D CB 1.888 42.399 40.800 -0.482 0.000 1.059 200 D HN 0.048 nan 8.370 nan 0.000 0.493 201 P HA -0.096 nan 4.420 nan 0.000 0.222 201 P C 0.971 178.398 177.300 0.213 0.000 1.147 201 P CA 0.675 63.851 63.100 0.126 0.000 0.790 201 P CB 0.185 32.032 31.700 0.245 0.000 0.780 202 A N 0.298 123.193 122.820 0.124 0.000 1.972 202 A HA -0.196 4.107 4.320 -0.029 0.000 0.219 202 A C 1.957 179.608 177.584 0.112 0.000 1.169 202 A CA 1.839 53.945 52.037 0.116 0.000 0.635 202 A CB -1.151 17.866 19.000 0.028 0.000 0.810 202 A HN 0.080 nan 8.150 nan 0.000 0.446 203 D N 0.048 120.507 120.400 0.099 0.000 2.117 203 D HA -0.106 4.516 4.640 -0.029 0.000 0.198 203 D C 1.879 178.240 176.300 0.102 0.000 0.982 203 D CA 0.857 54.950 54.000 0.154 0.000 0.828 203 D CB -0.221 40.701 40.800 0.204 0.000 0.967 203 D HN 0.328 nan 8.370 nan 0.000 0.464 204 I N 0.248 120.837 120.570 0.032 0.000 2.202 204 I HA -0.206 3.947 4.170 -0.029 0.000 0.242 204 I C 2.286 178.320 176.117 -0.139 0.000 1.091 204 I CA 0.939 62.182 61.300 -0.095 0.000 1.368 204 I CB -1.142 36.733 38.000 -0.209 0.000 1.058 204 I HN -0.048 nan 8.210 nan 0.000 0.410 205 F N 1.214 121.141 119.950 -0.039 0.000 2.216 205 F HA -0.165 4.345 4.527 -0.028 0.000 0.300 205 F C 2.570 178.342 175.800 -0.047 0.000 1.085 205 F CA 1.368 59.333 58.000 -0.058 0.000 1.326 205 F CB -0.466 38.482 39.000 -0.087 0.000 1.027 205 F HN 0.033 nan 8.300 nan 0.000 0.497 206 A N -0.460 122.438 122.820 0.129 0.000 1.929 206 A HA -0.008 4.295 4.320 -0.029 0.000 0.216 206 A C 2.037 179.648 177.584 0.044 0.000 1.176 206 A CA 1.501 53.575 52.037 0.062 0.000 0.628 206 A CB -0.493 18.517 19.000 0.016 0.000 0.816 206 A HN 0.416 nan 8.150 nan 0.000 0.444 207 I N -1.902 118.697 120.570 0.049 0.000 4.124 207 I HA 0.222 4.374 4.170 -0.029 0.000 0.311 207 I C 1.026 177.155 176.117 0.020 0.000 1.259 207 I CA 0.296 61.629 61.300 0.054 0.000 1.315 207 I CB 0.447 38.515 38.000 0.114 0.000 1.223 207 I HN 0.210 nan 8.210 nan 0.000 0.441 208 A N 0.758 123.560 122.820 -0.031 0.000 2.309 208 A HA 0.286 4.589 4.320 -0.029 0.000 0.298 208 A C 0.076 177.600 177.584 -0.100 0.000 1.165 208 A CA -0.301 51.689 52.037 -0.078 0.000 0.821 208 A CB 0.397 19.300 19.000 -0.162 0.000 1.102 208 A HN 0.120 nan 8.150 nan 0.000 0.500 209 D N 0.202 120.560 120.400 -0.070 0.000 2.355 209 D HA 0.095 4.718 4.640 -0.029 0.000 0.206 209 D C 0.594 176.838 176.300 -0.093 0.000 1.010 209 D CA 0.871 54.836 54.000 -0.059 0.000 0.875 209 D CB 0.402 41.198 40.800 -0.008 0.000 0.966 209 D HN 0.592 nan 8.370 nan 0.000 0.512 210 R N 0.349 120.757 120.500 -0.155 0.000 2.604 210 R HA 0.486 4.809 4.340 -0.029 0.000 0.281 210 R C -1.839 174.088 176.300 -0.621 0.000 1.020 210 R CA -0.502 55.461 56.100 -0.229 0.000 0.899 210 R CB 2.055 32.347 30.300 -0.014 0.000 1.205 210 R HN -0.266 nan 8.270 nan 0.000 0.450 211 V N 1.586 121.147 119.914 -0.587 0.000 2.841 211 V HA 0.721 4.823 4.120 -0.029 0.000 0.310 211 V C 0.101 175.906 176.094 -0.482 0.000 1.090 211 V CA -0.936 60.944 62.300 -0.700 0.000 0.930 211 V CB 1.957 33.527 31.823 -0.422 0.000 1.014 211 V HN 0.896 nan 8.190 nan 0.000 0.425 212 G N 1.524 110.068 108.800 -0.427 0.000 2.388 212 G HA2 0.645 4.587 3.960 -0.029 0.000 0.330 212 G HA3 0.645 4.587 3.960 -0.029 0.000 0.330 212 G C -1.142 173.691 174.900 -0.111 0.000 1.142 212 G CA -0.649 44.389 45.100 -0.103 0.000 0.908 212 G HN 0.626 nan 8.290 nan 0.000 0.473 213 V N 2.665 122.534 119.914 -0.075 0.000 2.417 213 V HA 0.394 4.496 4.120 -0.029 0.000 0.291 213 V C 0.022 176.081 176.094 -0.059 0.000 1.024 213 V CA -0.629 61.631 62.300 -0.067 0.000 0.861 213 V CB 1.425 33.217 31.823 -0.051 0.000 0.985 213 V HN 0.574 nan 8.190 nan 0.000 0.436 214 L N 5.534 126.719 121.223 -0.064 0.000 2.272 214 L HA 0.640 4.962 4.340 -0.029 0.000 0.289 214 L C -0.827 176.023 176.870 -0.033 0.000 1.032 214 L CA -0.474 54.331 54.840 -0.059 0.000 0.810 214 L CB 1.773 43.786 42.059 -0.077 0.000 1.205 214 L HN 0.408 nan 8.230 nan 0.000 0.422 215 V N 3.097 122.994 119.914 -0.027 0.000 2.525 215 V HA 0.406 4.509 4.120 -0.029 0.000 0.299 215 V C 0.488 176.576 176.094 -0.012 0.000 1.034 215 V CA -0.582 61.706 62.300 -0.019 0.000 0.863 215 V CB 1.333 33.140 31.823 -0.027 0.000 0.999 215 V HN 0.770 nan 8.190 nan 0.000 0.423 216 K N 2.789 123.187 120.400 -0.003 0.000 3.035 216 K HA -0.115 4.187 4.320 -0.029 0.000 0.262 216 K C 1.497 178.103 176.600 0.010 0.000 1.024 216 K CA 1.793 58.083 56.287 0.005 0.000 0.748 216 K CB -2.186 30.314 32.500 0.000 0.000 1.247 216 K HN 2.733 nan 8.250 nan 0.000 0.482 217 G N -2.100 106.707 108.800 0.011 0.000 2.179 217 G HA2 -0.255 3.688 3.960 -0.029 0.000 0.260 217 G HA3 -0.255 3.688 3.960 -0.029 0.000 0.260 217 G C 0.100 175.002 174.900 0.003 0.000 0.977 217 G CA 0.794 45.905 45.100 0.017 0.000 0.641 217 G HN 1.104 nan 8.290 nan 0.000 0.533 218 K N -0.315 120.080 120.400 -0.007 0.000 2.221 218 K HA 0.623 4.926 4.320 -0.029 0.000 0.258 218 K C -0.580 176.004 176.600 -0.026 0.000 0.944 218 K CA -1.100 55.180 56.287 -0.012 0.000 0.823 218 K CB 2.321 34.817 32.500 -0.007 0.000 1.113 218 K HN 0.071 nan 8.250 nan 0.000 0.431 219 L N 4.641 125.847 121.223 -0.028 0.000 2.325 219 L HA 0.034 4.357 4.340 -0.029 0.000 0.284 219 L C 0.636 177.496 176.870 -0.016 0.000 1.089 219 L CA 0.261 55.081 54.840 -0.033 0.000 0.836 219 L CB 0.854 42.895 42.059 -0.029 0.000 1.184 219 L HN 0.631 nan 8.230 nan 0.000 0.444 220 V N 1.585 121.487 119.914 -0.020 0.000 3.565 220 V HA 0.320 4.423 4.120 -0.029 0.000 0.260 220 V C 0.434 176.524 176.094 -0.007 0.000 1.231 220 V CA 0.263 62.554 62.300 -0.014 0.000 1.100 220 V CB -0.470 31.339 31.823 -0.024 0.000 0.807 220 V HN 0.850 nan 8.190 nan 0.000 0.454 221 Q N -0.465 119.330 119.800 -0.008 0.000 2.438 221 Q HA 0.650 4.972 4.340 -0.029 0.000 0.272 221 Q C -2.354 173.644 176.000 -0.003 0.000 0.994 221 Q CA -0.422 55.381 55.803 -0.001 0.000 0.887 221 Q CB 3.074 31.810 28.738 -0.003 0.000 1.432 221 Q HN 0.147 nan 8.270 nan 0.000 0.392 222 V N 1.890 121.810 119.914 0.010 0.000 2.686 222 V HA 0.989 5.092 4.120 -0.029 0.000 0.306 222 V C 0.002 176.098 176.094 0.003 0.000 1.065 222 V CA 0.276 62.586 62.300 0.017 0.000 0.894 222 V CB 1.704 33.578 31.823 0.086 0.000 1.004 222 V HN 0.954 nan 8.190 nan 0.000 0.424 223 G N 3.363 112.141 108.800 -0.038 0.000 2.320 223 G HA2 0.330 4.273 3.960 -0.029 0.000 0.296 223 G HA3 0.330 4.273 3.960 -0.029 0.000 0.296 223 G C -1.556 173.296 174.900 -0.079 0.000 1.306 223 G CA -1.030 44.051 45.100 -0.032 0.000 0.836 223 G HN 0.549 nan 8.290 nan 0.000 0.517 224 K N 0.931 121.300 120.400 -0.052 0.000 2.382 224 K HA 0.218 4.520 4.320 -0.029 0.000 0.275 224 K C -1.593 174.942 176.600 -0.107 0.000 1.009 224 K CA -1.116 55.127 56.287 -0.074 0.000 0.970 224 K CB 1.426 33.910 32.500 -0.026 0.000 0.934 224 K HN 0.047 nan 8.250 nan 0.000 0.479 225 P HA -0.265 nan 4.420 nan 0.000 0.216 225 P C 1.262 178.532 177.300 -0.049 0.000 1.154 225 P CA 1.878 64.757 63.100 -0.367 0.000 0.865 225 P CB 0.172 31.358 31.700 -0.857 0.000 0.789 226 E N -0.060 120.197 120.200 0.096 0.000 2.150 226 E HA -0.222 4.110 4.350 -0.029 0.000 0.193 226 E C 1.657 178.372 176.600 0.192 0.000 0.985 226 E CA 1.603 58.137 56.400 0.224 0.000 0.814 226 E CB -1.528 28.260 29.700 0.148 0.000 0.752 226 E HN 0.308 nan 8.360 nan 0.000 0.466 227 D N -0.188 120.273 120.400 0.102 0.000 2.149 227 D HA -0.035 4.587 4.640 -0.029 0.000 0.201 227 D C 1.931 178.287 176.300 0.094 0.000 0.972 227 D CA 0.676 54.725 54.000 0.082 0.000 0.835 227 D CB -0.103 40.721 40.800 0.041 0.000 0.966 227 D HN 0.317 nan 8.370 nan 0.000 0.476 228 L N -0.003 121.268 121.223 0.081 0.000 2.083 228 L HA -0.158 4.165 4.340 -0.029 0.000 0.209 228 L C 2.240 179.205 176.870 0.157 0.000 1.083 228 L CA 1.141 56.031 54.840 0.082 0.000 0.752 228 L CB -0.746 41.330 42.059 0.028 0.000 0.899 228 L HN 0.071 nan 8.230 nan 0.000 0.433 229 Y N 0.358 120.724 120.300 0.111 0.000 2.145 229 Y HA -0.248 4.285 4.550 -0.029 0.000 0.286 229 Y C 2.230 178.191 175.900 0.102 0.000 1.145 229 Y CA 1.894 60.088 58.100 0.157 0.000 1.148 229 Y CB 0.031 38.649 38.460 0.263 0.000 0.981 229 Y HN 0.229 nan 8.280 nan 0.000 0.507 230 D N -1.096 119.428 120.400 0.207 0.000 2.301 230 D HA -0.005 4.618 4.640 -0.029 0.000 0.206 230 D C -0.012 176.317 176.300 0.049 0.000 0.979 230 D CA 0.719 54.779 54.000 0.099 0.000 0.874 230 D CB -0.012 40.867 40.800 0.131 0.000 0.968 230 D HN 0.313 nan 8.370 nan 0.000 0.510 231 N N 1.566 120.306 118.700 0.067 0.000 2.696 231 N HA 0.172 4.894 4.740 -0.029 0.000 0.308 231 N C -2.662 172.897 175.510 0.081 0.000 1.915 231 N CA -0.846 52.238 53.050 0.055 0.000 0.906 231 N CB 1.918 40.431 38.487 0.044 0.000 1.284 231 N HN 0.119 nan 8.380 nan 0.000 0.488 232 P HA 0.028 nan 4.420 nan 0.000 0.271 232 P C 1.143 178.558 177.300 0.192 0.000 1.218 232 P CA -0.216 62.955 63.100 0.119 0.000 0.780 232 P CB 2.065 33.830 31.700 0.107 0.000 0.901 233 V N 1.549 121.530 119.914 0.112 0.000 3.041 233 V HA -0.035 4.068 4.120 -0.029 0.000 0.260 233 V C 0.814 176.968 176.094 0.101 0.000 1.105 233 V CA 1.952 64.330 62.300 0.129 0.000 1.125 233 V CB -0.389 31.466 31.823 0.053 0.000 0.730 233 V HN 0.893 nan 8.190 nan 0.000 0.479 234 S N -2.062 113.556 115.700 -0.137 0.000 2.596 234 S HA 0.361 4.813 4.470 -0.029 0.000 0.270 234 S C 0.100 174.178 174.600 -0.870 0.000 1.155 234 S CA -0.114 57.700 58.200 -0.642 0.000 0.827 234 S CB 1.329 64.329 63.200 -0.333 0.000 1.130 234 S HN -0.038 nan 8.310 nan 0.000 0.467 235 I N 1.400 121.276 120.570 -1.158 0.000 2.394 235 I HA -0.052 4.100 4.170 -0.029 0.000 0.251 235 I C 2.566 178.521 176.117 -0.271 0.000 1.136 235 I CA 1.614 62.553 61.300 -0.602 0.000 1.425 235 I CB -0.487 37.267 38.000 -0.411 0.000 1.079 235 I HN 0.921 nan 8.210 nan 0.000 0.425 236 Q N -0.386 119.268 119.800 -0.244 0.000 2.050 236 Q HA -0.168 4.155 4.340 -0.029 0.000 0.202 236 Q C 2.211 178.156 176.000 -0.091 0.000 0.980 236 Q CA 2.254 57.980 55.803 -0.128 0.000 0.840 236 Q CB -0.047 28.628 28.738 -0.105 0.000 0.898 236 Q HN 0.402 nan 8.270 nan 0.000 0.424 237 V N 0.984 120.835 119.914 -0.105 0.000 2.343 237 V HA -0.281 3.822 4.120 -0.029 0.000 0.247 237 V C 2.362 178.440 176.094 -0.028 0.000 1.051 237 V CA 1.696 63.964 62.300 -0.053 0.000 1.036 237 V CB -1.118 30.679 31.823 -0.043 0.000 0.654 237 V HN 0.543 nan 8.190 nan 0.000 0.451 238 A N 0.794 123.585 122.820 -0.049 0.000 1.917 238 A HA -0.264 4.039 4.320 -0.029 0.000 0.219 238 A C 2.541 180.115 177.584 -0.017 0.000 1.182 238 A CA 2.659 54.681 52.037 -0.026 0.000 0.633 238 A CB -0.776 18.220 19.000 -0.006 0.000 0.819 238 A HN 0.711 nan 8.150 nan 0.000 0.448 239 S N -0.652 115.041 115.700 -0.012 0.000 2.436 239 S HA 0.062 4.515 4.470 -0.029 0.000 0.228 239 S C 1.823 176.454 174.600 0.052 0.000 1.014 239 S CA 1.026 59.241 58.200 0.025 0.000 0.950 239 S CB -0.542 62.670 63.200 0.019 0.000 0.784 239 S HN 0.420 nan 8.310 nan 0.000 0.504 240 L N 0.112 121.356 121.223 0.036 0.000 2.141 240 L HA 0.147 4.469 4.340 -0.029 0.000 0.209 240 L C 2.387 179.310 176.870 0.089 0.000 1.094 240 L CA 0.899 55.769 54.840 0.050 0.000 0.763 240 L CB -0.316 41.756 42.059 0.021 0.000 0.908 240 L HN 0.336 nan 8.230 nan 0.000 0.437 241 I N -0.863 119.779 120.570 0.119 0.000 3.419 241 I HA 0.211 4.364 4.170 -0.029 0.000 0.286 241 I C 0.767 177.117 176.117 0.389 0.000 1.268 241 I CA 0.233 61.674 61.300 0.236 0.000 1.414 241 I CB 0.155 38.301 38.000 0.244 0.000 1.074 241 I HN 0.095 nan 8.210 nan 0.000 0.457 242 G N -0.404 108.550 108.800 0.257 0.000 2.338 242 G HA2 0.154 4.097 3.960 -0.029 0.000 0.295 242 G HA3 0.154 4.097 3.960 -0.029 0.000 0.295 242 G C -1.375 173.626 174.900 0.170 0.000 1.461 242 G CA -0.901 44.370 45.100 0.286 0.000 0.817 242 G HN 0.041 nan 8.290 nan 0.000 0.556 243 E N -0.592 119.731 120.200 0.204 0.000 2.414 243 E HA 0.382 4.715 4.350 -0.029 0.000 0.263 243 E C -0.508 176.163 176.600 0.118 0.000 1.000 243 E CA 0.463 57.000 56.400 0.228 0.000 0.914 243 E CB 1.676 31.599 29.700 0.372 0.000 0.948 243 E HN 0.450 nan 8.360 nan 0.000 0.444 244 I N 2.119 122.749 120.570 0.100 0.000 2.787 244 I HA 0.133 4.285 4.170 -0.029 0.000 0.294 244 I C -1.346 174.748 176.117 -0.039 0.000 1.365 244 I CA -0.735 60.547 61.300 -0.029 0.000 1.029 244 I CB 1.957 39.934 38.000 -0.037 0.000 1.313 244 I HN 0.392 nan 8.210 nan 0.000 0.431 245 N N 5.974 124.576 118.700 -0.164 0.000 2.472 245 N HA 0.269 4.992 4.740 -0.029 0.000 0.277 245 N C -1.308 174.170 175.510 -0.053 0.000 1.081 245 N CA -0.200 52.779 53.050 -0.119 0.000 0.973 245 N CB 1.199 39.563 38.487 -0.204 0.000 1.105 245 N HN 0.522 nan 8.380 nan 0.000 0.470 246 E N 2.260 122.455 120.200 -0.007 0.000 2.145 246 E HA 0.457 4.790 4.350 -0.029 0.000 0.270 246 E C -0.810 175.781 176.600 -0.016 0.000 0.906 246 E CA -0.592 55.801 56.400 -0.012 0.000 0.761 246 E CB 1.493 31.196 29.700 0.005 0.000 1.116 246 E HN 0.273 nan 8.360 nan 0.000 0.408 247 L N 1.872 123.066 121.223 -0.049 0.000 2.388 247 L HA 0.429 4.751 4.340 -0.029 0.000 0.264 247 L C -0.334 176.511 176.870 -0.041 0.000 0.998 247 L CA -0.632 54.183 54.840 -0.042 0.000 0.817 247 L CB 2.053 44.071 42.059 -0.069 0.000 1.338 247 L HN 0.490 nan 8.230 nan 0.000 0.414 248 E N 0.307 120.500 120.200 -0.012 0.000 2.199 248 E HA 0.766 5.099 4.350 -0.029 0.000 0.269 248 E C -0.882 175.723 176.600 0.009 0.000 0.899 248 E CA -0.540 55.858 56.400 -0.003 0.000 0.772 248 E CB 1.913 31.618 29.700 0.007 0.000 1.155 248 E HN 0.748 nan 8.360 nan 0.000 0.408 249 G N 2.773 111.579 108.800 0.010 0.000 2.788 249 G HA2 0.291 4.234 3.960 -0.029 0.000 0.293 249 G HA3 0.291 4.234 3.960 -0.029 0.000 0.293 249 G C -1.506 173.410 174.900 0.026 0.000 1.392 249 G CA -0.751 44.367 45.100 0.029 0.000 0.810 249 G HN 0.444 nan 8.290 nan 0.000 0.508 250 K N 0.246 120.665 120.400 0.033 0.000 2.183 250 K HA 0.552 4.855 4.320 -0.029 0.000 0.274 250 K C -0.467 176.150 176.600 0.028 0.000 1.009 250 K CA -0.494 55.809 56.287 0.026 0.000 0.888 250 K CB 1.563 34.077 32.500 0.023 0.000 1.078 250 K HN 0.178 nan 8.250 nan 0.000 0.459 251 V N 4.373 124.300 119.914 0.021 0.000 2.508 251 V HA 0.120 4.222 4.120 -0.029 0.000 0.281 251 V C 0.471 176.576 176.094 0.018 0.000 1.041 251 V CA 0.055 62.367 62.300 0.020 0.000 1.016 251 V CB 0.752 32.583 31.823 0.013 0.000 0.984 251 V HN 1.027 nan 8.190 nan 0.000 0.478 252 T N 0.775 115.341 114.554 0.020 0.000 2.887 252 T HA 0.321 4.654 4.350 -0.029 0.000 0.292 252 T C 0.760 175.467 174.700 0.012 0.000 1.087 252 T CA -0.643 61.466 62.100 0.014 0.000 1.009 252 T CB 1.269 70.146 68.868 0.014 0.000 1.203 252 T HN 0.458 nan 8.240 nan 0.000 0.518 253 N N 0.067 118.771 118.700 0.008 0.000 2.364 253 N HA -0.088 4.635 4.740 -0.029 0.000 0.183 253 N C 0.978 176.491 175.510 0.005 0.000 1.022 253 N CA 0.734 53.787 53.050 0.005 0.000 0.883 253 N CB 0.081 38.570 38.487 0.003 0.000 0.965 253 N HN 0.571 nan 8.380 nan 0.000 0.438 254 E N 0.049 120.252 120.200 0.006 0.000 2.481 254 E HA 0.214 4.546 4.350 -0.029 0.000 0.198 254 E C 0.996 177.601 176.600 0.010 0.000 1.027 254 E CA -0.009 56.393 56.400 0.003 0.000 0.900 254 E CB 0.915 30.613 29.700 -0.003 0.000 0.993 254 E HN 0.326 nan 8.360 nan 0.000 0.482 255 G N 0.039 108.851 108.800 0.021 0.000 2.343 255 G HA2 -0.127 3.815 3.960 -0.029 0.000 0.465 255 G HA3 -0.127 3.815 3.960 -0.029 0.000 0.465 255 G C -1.048 173.887 174.900 0.060 0.000 1.282 255 G CA -0.688 44.438 45.100 0.043 0.000 0.996 255 G HN -0.047 nan 8.290 nan 0.000 0.521 256 V N 0.485 120.461 119.914 0.103 0.000 2.427 256 V HA 0.434 4.536 4.120 -0.029 0.000 0.268 256 V C 0.754 176.940 176.094 0.154 0.000 1.046 256 V CA -0.420 61.946 62.300 0.110 0.000 0.970 256 V CB 1.003 32.883 31.823 0.094 0.000 1.001 256 V HN 0.726 nan 8.190 nan 0.000 0.476 257 V N 7.394 127.366 119.914 0.095 0.000 2.407 257 V HA 0.461 4.564 4.120 -0.029 0.000 0.278 257 V C 0.044 176.192 176.094 0.091 0.000 1.037 257 V CA -0.241 62.108 62.300 0.083 0.000 0.900 257 V CB 1.489 33.336 31.823 0.041 0.000 0.983 257 V HN 0.694 nan 8.190 nan 0.000 0.459 258 I N 4.862 125.498 120.570 0.110 0.000 2.563 258 I HA 0.537 4.689 4.170 -0.029 0.000 0.276 258 I C 0.975 177.131 176.117 0.065 0.000 1.074 258 I CA -0.114 61.245 61.300 0.098 0.000 1.124 258 I CB 1.086 39.178 38.000 0.155 0.000 1.225 258 I HN 0.832 nan 8.210 nan 0.000 0.482 259 G N 4.706 113.529 108.800 0.038 0.000 2.622 259 G HA2 -0.381 3.562 3.960 -0.029 0.000 0.307 259 G HA3 -0.381 3.562 3.960 -0.029 0.000 0.307 259 G C 0.833 175.736 174.900 0.004 0.000 1.226 259 G CA 0.708 45.820 45.100 0.019 0.000 0.997 259 G HN 0.763 nan 8.290 nan 0.000 0.551 260 S N 0.293 115.988 115.700 -0.009 0.000 2.650 260 S HA 0.510 4.963 4.470 -0.029 0.000 0.219 260 S C 0.895 175.458 174.600 -0.062 0.000 0.960 260 S CA 0.568 58.748 58.200 -0.034 0.000 0.925 260 S CB -0.134 63.043 63.200 -0.039 0.000 0.775 260 S HN 0.626 nan 8.310 nan 0.000 0.525 261 L N 1.282 122.477 121.223 -0.047 0.000 2.331 261 L HA 0.636 4.958 4.340 -0.029 0.000 0.275 261 L C 0.201 177.011 176.870 -0.099 0.000 1.022 261 L CA -0.815 53.950 54.840 -0.124 0.000 0.812 261 L CB 1.577 43.581 42.059 -0.091 0.000 1.257 261 L HN 0.111 nan 8.230 nan 0.000 0.435 262 R N 1.842 122.201 120.500 -0.233 0.000 2.510 262 R HA 0.456 4.778 4.340 -0.029 0.000 0.294 262 R C -1.785 174.369 176.300 -0.243 0.000 1.056 262 R CA -0.466 55.563 56.100 -0.119 0.000 0.918 262 R CB 1.203 31.459 30.300 -0.075 0.000 1.187 262 R HN 0.322 nan 8.270 nan 0.000 0.437 263 F N 5.422 125.361 119.950 -0.019 0.000 2.410 263 F HA 0.378 4.888 4.527 -0.029 0.000 0.349 263 F C -1.384 174.404 175.800 -0.019 0.000 1.117 263 F CA -2.362 55.628 58.000 -0.017 0.000 1.104 263 F CB 1.642 40.632 39.000 -0.018 0.000 1.122 263 F HN 0.352 nan 8.300 nan 0.000 0.483 264 P HA 0.099 nan 4.420 nan 0.000 0.226 264 P C -0.846 176.489 177.300 0.058 0.000 1.783 264 P CA 0.258 63.394 63.100 0.060 0.000 0.980 264 P CB -0.073 31.643 31.700 0.027 0.000 1.967 265 V N -2.767 117.186 119.914 0.065 0.000 3.181 265 V HA 0.902 5.005 4.120 -0.029 0.000 0.308 265 V C -0.751 175.350 176.094 0.012 0.000 1.214 265 V CA -1.132 61.182 62.300 0.023 0.000 1.053 265 V CB 1.911 33.734 31.823 -0.000 0.000 1.069 265 V HN 0.157 nan 8.190 nan 0.000 0.441 266 S N -0.174 115.519 115.700 -0.012 0.000 2.607 266 S HA 0.941 5.394 4.470 -0.029 0.000 0.273 266 S C -1.044 173.540 174.600 -0.026 0.000 1.148 266 S CA 0.126 58.320 58.200 -0.011 0.000 0.833 266 S CB 1.815 65.013 63.200 -0.003 0.000 1.130 266 S HN 2.386 nan 8.310 nan 0.000 0.470 267 V N 0.235 120.139 119.914 -0.017 0.000 3.181 267 V HA 0.689 4.792 4.120 -0.029 0.000 0.308 267 V C 0.641 176.733 176.094 -0.004 0.000 1.214 267 V CA -0.593 61.697 62.300 -0.016 0.000 1.053 267 V CB 1.143 32.957 31.823 -0.016 0.000 1.069 267 V HN 0.739 nan 8.190 nan 0.000 0.441 268 S N 0.633 116.334 115.700 0.000 0.000 2.489 268 S HA 0.039 4.491 4.470 -0.029 0.000 0.228 268 S C 1.016 175.620 174.600 0.007 0.000 0.995 268 S CA 0.826 59.028 58.200 0.004 0.000 0.934 268 S CB -0.335 62.868 63.200 0.005 0.000 0.771 268 S HN 1.157 nan 8.310 nan 0.000 0.522 269 S N 1.327 117.033 115.700 0.010 0.000 2.655 269 S HA 0.293 4.746 4.470 -0.029 0.000 0.265 269 S C 0.313 174.920 174.600 0.011 0.000 1.240 269 S CA -0.642 57.565 58.200 0.012 0.000 0.986 269 S CB 0.460 63.671 63.200 0.018 0.000 0.985 269 S HN 0.016 nan 8.310 nan 0.000 0.562 270 D N 0.365 120.772 120.400 0.012 0.000 2.144 270 D HA 0.098 4.721 4.640 -0.029 0.000 0.200 270 D C 0.749 177.057 176.300 0.013 0.000 0.978 270 D CA 1.238 55.245 54.000 0.011 0.000 0.833 270 D CB 0.118 40.925 40.800 0.010 0.000 0.961 270 D HN 0.431 nan 8.370 nan 0.000 0.470 271 R N -0.675 119.834 120.500 0.015 0.000 2.912 271 R HA 0.825 5.147 4.340 -0.029 0.000 0.262 271 R C -1.138 175.173 176.300 0.018 0.000 1.057 271 R CA -0.953 55.157 56.100 0.016 0.000 0.981 271 R CB 2.362 32.671 30.300 0.016 0.000 1.201 271 R HN -0.047 nan 8.270 nan 0.000 0.484 272 A N 1.267 124.096 122.820 0.016 0.000 2.539 272 A HA 0.643 4.946 4.320 -0.029 0.000 0.296 272 A C -1.015 176.579 177.584 0.016 0.000 1.073 272 A CA -0.736 51.311 52.037 0.017 0.000 0.700 272 A CB 1.230 20.228 19.000 -0.004 0.000 1.296 272 A HN 0.595 nan 8.150 nan 0.000 0.405 273 I N 2.371 122.973 120.570 0.053 0.000 2.336 273 I HA 0.316 4.469 4.170 -0.029 0.000 0.292 273 I C -0.628 175.511 176.117 0.037 0.000 0.991 273 I CA -0.473 60.865 61.300 0.062 0.000 1.227 273 I CB 1.198 39.273 38.000 0.125 0.000 1.366 273 I HN 0.395 nan 8.210 nan 0.000 0.466 274 I N 4.962 125.481 120.570 -0.086 0.000 2.392 274 I HA 0.402 4.554 4.170 -0.029 0.000 0.295 274 I C 0.592 176.628 176.117 -0.134 0.000 0.985 274 I CA -0.168 60.996 61.300 -0.227 0.000 1.221 274 I CB 1.543 39.198 38.000 -0.576 0.000 1.366 274 I HN 0.600 nan 8.210 nan 0.000 0.467 275 G N 6.346 115.095 108.800 -0.086 0.000 2.487 275 G HA2 0.639 4.582 3.960 -0.029 0.000 0.314 275 G HA3 0.639 4.582 3.960 -0.029 0.000 0.314 275 G C -1.359 173.483 174.900 -0.096 0.000 1.267 275 G CA -0.244 44.839 45.100 -0.030 0.000 0.937 275 G HN 0.418 nan 8.290 nan 0.000 0.481 276 I N 1.643 122.153 120.570 -0.100 0.000 2.500 276 I HA 0.427 4.579 4.170 -0.029 0.000 0.286 276 I C 0.157 176.220 176.117 -0.090 0.000 1.063 276 I CA -0.816 60.444 61.300 -0.066 0.000 1.062 276 I CB 1.474 39.472 38.000 -0.004 0.000 1.223 276 I HN 0.467 nan 8.210 nan 0.000 0.435 277 R N 8.162 128.618 120.500 -0.074 0.000 2.641 277 R HA 0.287 4.610 4.340 -0.029 0.000 0.269 277 R C -1.582 174.680 176.300 -0.064 0.000 1.074 277 R CA -1.216 54.834 56.100 -0.083 0.000 1.133 277 R CB 0.229 30.491 30.300 -0.064 0.000 1.029 277 R HN 0.442 nan 8.270 nan 0.000 0.488 278 P HA -0.231 nan 4.420 nan 0.000 0.218 278 P C 0.718 178.088 177.300 0.116 0.000 1.148 278 P CA 1.465 64.508 63.100 -0.095 0.000 0.822 278 P CB 0.089 31.760 31.700 -0.048 0.000 0.784 279 E N 0.078 120.385 120.200 0.179 0.000 2.409 279 E HA -0.145 4.188 4.350 -0.029 0.000 0.198 279 E C 0.335 177.091 176.600 0.261 0.000 1.024 279 E CA 0.906 57.439 56.400 0.222 0.000 0.861 279 E CB -0.754 29.058 29.700 0.186 0.000 0.788 279 E HN 0.255 nan 8.360 nan 0.000 0.521 280 D N 1.089 121.618 120.400 0.214 0.000 2.388 280 D HA 0.172 4.795 4.640 -0.029 0.000 0.221 280 D C -0.336 176.224 176.300 0.433 0.000 1.133 280 D CA -0.043 54.106 54.000 0.248 0.000 0.831 280 D CB 1.015 41.880 40.800 0.108 0.000 0.962 280 D HN -0.028 nan 8.370 nan 0.000 0.502 281 V N 0.628 120.773 119.914 0.384 0.000 2.680 281 V HA 0.403 4.505 4.120 -0.029 0.000 0.309 281 V C -0.112 176.006 176.094 0.039 0.000 1.052 281 V CA -0.875 61.575 62.300 0.250 0.000 0.908 281 V CB 3.087 34.965 31.823 0.092 0.000 1.001 281 V HN -0.160 nan 8.190 nan 0.000 0.431 282 K N 3.884 124.146 120.400 -0.231 0.000 2.501 282 K HA 0.749 5.051 4.320 -0.029 0.000 0.252 282 K C -1.910 174.563 176.600 -0.211 0.000 0.934 282 K CA -0.661 55.339 56.287 -0.480 0.000 0.797 282 K CB 1.998 33.677 32.500 -1.369 0.000 1.270 282 K HN 0.623 nan 8.250 nan 0.000 0.431 283 L N 1.653 122.791 121.223 -0.142 0.000 2.334 283 L HA 0.630 4.953 4.340 -0.029 0.000 0.273 283 L C -0.178 176.658 176.870 -0.057 0.000 1.013 283 L CA -0.851 53.959 54.840 -0.050 0.000 0.816 283 L CB 2.032 44.069 42.059 -0.036 0.000 1.278 283 L HN 0.607 nan 8.230 nan 0.000 0.431 284 S N -0.375 115.324 115.700 -0.001 0.000 2.625 284 S HA 0.404 4.856 4.470 -0.029 0.000 0.271 284 S C -0.017 174.579 174.600 -0.007 0.000 1.161 284 S CA -0.631 57.560 58.200 -0.014 0.000 0.820 284 S CB 2.010 65.212 63.200 0.002 0.000 1.137 284 S HN 0.521 nan 8.310 nan 0.000 0.470 285 K N 0.675 121.062 120.400 -0.022 0.000 2.323 285 K HA 0.276 4.579 4.320 -0.029 0.000 0.197 285 K C -0.127 176.466 176.600 -0.011 0.000 1.043 285 K CA 0.549 56.820 56.287 -0.026 0.000 0.997 285 K CB 0.086 32.565 32.500 -0.036 0.000 0.807 285 K HN 0.516 nan 8.250 nan 0.000 0.497 286 D N -0.528 119.875 120.400 0.004 0.000 2.610 286 D HA 0.125 4.748 4.640 -0.029 0.000 0.271 286 D C -0.868 175.468 176.300 0.060 0.000 1.174 286 D CA -0.709 53.300 54.000 0.016 0.000 0.949 286 D CB 2.079 42.880 40.800 0.001 0.000 1.430 286 D HN -0.179 nan 8.370 nan 0.000 0.467 287 V N 0.139 120.098 119.914 0.075 0.000 2.872 287 V HA 0.313 4.415 4.120 -0.029 0.000 0.307 287 V C 0.765 176.899 176.094 0.066 0.000 1.072 287 V CA -0.258 62.132 62.300 0.150 0.000 1.148 287 V CB -0.148 31.749 31.823 0.123 0.000 0.954 287 V HN 0.448 nan 8.190 nan 0.000 0.490 288 I N 0.832 121.410 120.570 0.014 0.000 2.918 288 I HA 0.850 5.002 4.170 -0.029 0.000 0.316 288 I C 0.249 176.328 176.117 -0.063 0.000 1.001 288 I CA -0.850 60.371 61.300 -0.132 0.000 1.142 288 I CB 1.620 39.385 38.000 -0.392 0.000 1.356 288 I HN 0.746 nan 8.210 nan 0.000 0.524 289 K N 2.029 122.396 120.400 -0.055 0.000 2.459 289 K HA 0.401 4.703 4.320 -0.029 0.000 0.218 289 K C -0.948 175.652 176.600 -0.001 0.000 1.067 289 K CA -0.441 55.839 56.287 -0.011 0.000 1.045 289 K CB -0.205 nan 32.500 nan 0.000 1.623 289 K HN 0.738 nan 8.250 nan 0.000 0.509 290 D N 1.741 122.151 120.400 0.018 0.000 2.354 290 D HA 0.035 4.658 4.640 -0.029 0.000 0.230 290 D C -0.140 176.230 176.300 0.118 0.000 1.361 290 D CA -0.334 53.712 54.000 0.078 0.000 0.992 290 D CB 1.340 42.225 40.800 0.143 0.000 1.409 290 D HN 0.450 nan 8.370 nan 0.000 0.573 291 D N 1.128 121.576 120.400 0.081 0.000 2.378 291 D HA -0.125 4.498 4.640 -0.029 0.000 0.227 291 D C 1.090 177.422 176.300 0.054 0.000 1.012 291 D CA 0.527 54.573 54.000 0.077 0.000 0.905 291 D CB -0.057 40.771 40.800 0.046 0.000 0.895 291 D HN 0.171 nan 8.370 nan 0.000 0.532 292 S N -1.992 113.721 115.700 0.022 0.000 2.603 292 S HA 0.093 4.546 4.470 -0.029 0.000 0.220 292 S C 0.042 174.497 174.600 -0.243 0.000 0.967 292 S CA -0.690 57.435 58.200 -0.125 0.000 0.920 292 S CB -0.589 62.488 63.200 -0.206 0.000 0.773 292 S HN 0.290 nan 8.310 nan 0.000 0.529 293 W N 1.289 122.602 121.300 0.022 0.000 2.761 293 W HA 0.699 5.342 4.660 -0.029 0.000 0.340 293 W C -0.426 176.205 176.519 0.188 0.000 1.072 293 W CA -1.353 56.040 57.345 0.080 0.000 1.215 293 W CB 1.275 30.725 29.460 -0.017 0.000 1.420 293 W HN 0.106 nan 8.180 nan 0.000 0.519 294 I N 0.443 121.300 120.570 0.477 0.000 2.569 294 I HA 0.545 4.697 4.170 -0.029 0.000 0.296 294 I C -0.826 175.397 176.117 0.177 0.000 1.028 294 I CA -1.172 60.306 61.300 0.297 0.000 1.082 294 I CB 1.468 39.544 38.000 0.128 0.000 1.264 294 I HN 0.205 nan 8.210 nan 0.000 0.429 295 L N 5.462 126.629 121.223 -0.093 0.000 2.410 295 L HA 0.179 4.501 4.340 -0.029 0.000 0.273 295 L C 1.087 177.770 176.870 -0.311 0.000 1.152 295 L CA -0.250 54.304 54.840 -0.477 0.000 0.855 295 L CB 1.593 43.384 42.059 -0.447 0.000 1.129 295 L HN 0.786 nan 8.230 nan 0.000 0.463 296 V N -0.249 119.440 119.914 -0.375 0.000 3.556 296 V HA 0.673 4.776 4.120 -0.029 0.000 0.287 296 V C 0.605 176.478 176.094 -0.369 0.000 1.422 296 V CA 0.473 62.516 62.300 -0.429 0.000 1.038 296 V CB -0.077 31.300 31.823 -0.743 0.000 0.850 296 V HN 0.965 nan 8.190 nan 0.000 0.437 297 G N 0.430 109.043 108.800 -0.312 0.000 2.320 297 G HA2 0.159 4.101 3.960 -0.029 0.000 0.274 297 G HA3 0.159 4.101 3.960 -0.029 0.000 0.274 297 G C -1.406 173.381 174.900 -0.189 0.000 1.324 297 G CA -0.684 44.282 45.100 -0.224 0.000 0.957 297 G HN 0.322 nan 8.290 nan 0.000 0.481 298 K N -0.473 119.849 120.400 -0.130 0.000 2.118 298 K HA 0.716 5.018 4.320 -0.029 0.000 0.254 298 K C 0.291 176.847 176.600 -0.073 0.000 0.961 298 K CA -0.017 56.211 56.287 -0.098 0.000 0.876 298 K CB 1.928 34.383 32.500 -0.075 0.000 1.077 298 K HN 1.048 nan 8.250 nan 0.000 0.440 299 G N 0.588 109.352 108.800 -0.060 0.000 2.727 299 G HA2 0.504 4.447 3.960 -0.029 0.000 0.289 299 G HA3 0.504 4.447 3.960 -0.029 0.000 0.289 299 G C -1.755 173.121 174.900 -0.039 0.000 1.418 299 G CA -0.561 44.516 45.100 -0.039 0.000 0.818 299 G HN 0.414 nan 8.290 nan 0.000 0.486 300 K N 0.042 120.425 120.400 -0.029 0.000 2.482 300 K HA 0.559 4.862 4.320 -0.029 0.000 0.251 300 K C -0.795 175.788 176.600 -0.028 0.000 0.936 300 K CA -0.627 55.638 56.287 -0.036 0.000 0.791 300 K CB 2.446 34.929 32.500 -0.029 0.000 1.213 300 K HN 0.310 nan 8.250 nan 0.000 0.428 301 V N 5.377 125.263 119.914 -0.045 0.000 2.529 301 V HA -0.015 4.088 4.120 -0.029 0.000 0.292 301 V C 1.358 177.446 176.094 -0.011 0.000 1.028 301 V CA 0.390 62.672 62.300 -0.030 0.000 1.074 301 V CB 0.996 32.786 31.823 -0.055 0.000 0.958 301 V HN 0.887 nan 8.190 nan 0.000 0.481 302 K N 4.432 124.838 120.400 0.010 0.000 2.141 302 K HA 0.286 4.588 4.320 -0.029 0.000 0.202 302 K C 0.204 176.820 176.600 0.026 0.000 1.045 302 K CA 0.625 56.923 56.287 0.018 0.000 0.971 302 K CB 0.765 33.281 32.500 0.026 0.000 0.795 302 K HN 0.474 nan 8.250 nan 0.000 0.459 303 V N 0.991 120.926 119.914 0.034 0.000 3.147 303 V HA 0.384 4.487 4.120 -0.029 0.000 0.299 303 V C -1.959 174.171 176.094 0.059 0.000 1.302 303 V CA -0.934 61.392 62.300 0.044 0.000 1.015 303 V CB 2.011 33.856 31.823 0.037 0.000 1.086 303 V HN 0.142 nan 8.190 nan 0.000 0.437 304 I N 4.113 124.731 120.570 0.080 0.000 2.509 304 I HA 0.775 4.927 4.170 -0.029 0.000 0.293 304 I C 0.551 176.758 176.117 0.151 0.000 1.020 304 I CA -0.387 60.990 61.300 0.128 0.000 1.088 304 I CB 2.062 40.151 38.000 0.149 0.000 1.267 304 I HN 0.772 nan 8.210 nan 0.000 0.430 305 G N 3.509 112.415 108.800 0.176 0.000 2.568 305 G HA2 0.570 4.513 3.960 -0.029 0.000 0.313 305 G HA3 0.570 4.513 3.960 -0.029 0.000 0.313 305 G C -2.176 172.897 174.900 0.288 0.000 1.227 305 G CA -0.326 44.881 45.100 0.179 0.000 0.979 305 G HN 0.429 nan 8.290 nan 0.000 0.486 306 Y N 0.759 121.093 120.300 0.055 0.000 2.329 306 Y HA 0.538 5.071 4.550 -0.029 0.000 0.328 306 Y C -0.460 175.408 175.900 -0.054 0.000 0.992 306 Y CA -0.980 57.089 58.100 -0.052 0.000 1.151 306 Y CB 1.477 39.884 38.460 -0.089 0.000 1.150 306 Y HN 0.715 nan 8.280 nan 0.000 0.450 307 Q N 3.604 123.132 119.800 -0.452 0.000 2.353 307 Q HA 0.578 4.901 4.340 -0.029 0.000 0.275 307 Q C 0.140 175.871 176.000 -0.449 0.000 1.029 307 Q CA -0.831 54.734 55.803 -0.395 0.000 0.848 307 Q CB 1.870 30.530 28.738 -0.130 0.000 1.390 307 Q HN 1.102 nan 8.270 nan 0.000 0.401 308 G N 0.852 109.407 108.800 -0.409 0.000 2.283 308 G HA2 -0.091 3.852 3.960 -0.029 0.000 0.280 308 G HA3 -0.091 3.852 3.960 -0.029 0.000 0.280 308 G C 0.919 175.610 174.900 -0.348 0.000 1.029 308 G CA 0.734 45.643 45.100 -0.318 0.000 0.840 308 G HN 2.101 nan 8.290 nan 0.000 0.505 309 G N -2.188 106.279 108.800 -0.556 0.000 2.184 309 G HA2 -0.243 3.699 3.960 -0.029 0.000 0.264 309 G HA3 -0.243 3.699 3.960 -0.029 0.000 0.264 309 G C 0.386 175.115 174.900 -0.285 0.000 0.975 309 G CA 0.876 45.745 45.100 -0.384 0.000 0.642 309 G HN 1.373 nan 8.290 nan 0.000 0.536 310 L N -0.697 120.308 121.223 -0.364 0.000 2.319 310 L HA 0.742 5.065 4.340 -0.029 0.000 0.267 310 L C 0.032 176.826 176.870 -0.127 0.000 1.011 310 L CA -1.325 53.431 54.840 -0.140 0.000 0.818 310 L CB 1.395 43.465 42.059 0.018 0.000 1.316 310 L HN -0.012 nan 8.230 nan 0.000 0.432 311 F N 0.931 121.055 119.950 0.290 0.000 2.411 311 F HA 0.372 4.882 4.527 -0.029 0.000 0.355 311 F C 0.612 176.554 175.800 0.237 0.000 1.117 311 F CA -0.375 57.793 58.000 0.279 0.000 1.139 311 F CB 0.819 39.940 39.000 0.201 0.000 1.120 311 F HN 0.308 nan 8.300 nan 0.000 0.493 312 R N 5.315 126.018 120.500 0.338 0.000 2.205 312 R HA 0.464 4.787 4.340 -0.029 0.000 0.342 312 R C -1.039 175.325 176.300 0.106 0.000 1.058 312 R CA -0.278 55.883 56.100 0.103 0.000 0.904 312 R CB 0.105 30.431 30.300 0.042 0.000 1.089 312 R HN 0.693 nan 8.270 nan 0.000 0.471 313 I N 3.853 124.473 120.570 0.084 0.000 2.321 313 I HA 0.188 4.341 4.170 -0.029 0.000 0.291 313 I C -0.027 176.138 176.117 0.081 0.000 0.998 313 I CA -0.425 60.926 61.300 0.086 0.000 1.227 313 I CB 1.993 40.038 38.000 0.074 0.000 1.368 313 I HN 0.461 nan 8.210 nan 0.000 0.466 314 T N 7.419 122.021 114.554 0.080 0.000 2.771 314 T HA 0.618 4.951 4.350 -0.029 0.000 0.281 314 T C -0.183 174.553 174.700 0.061 0.000 0.982 314 T CA -0.348 61.811 62.100 0.098 0.000 0.978 314 T CB 1.044 69.963 68.868 0.086 0.000 0.930 314 T HN 0.455 nan 8.240 nan 0.000 0.447 315 I N 0.662 121.266 120.570 0.057 0.000 3.023 315 I HA 0.919 5.072 4.170 -0.029 0.000 0.312 315 I C 0.063 176.203 176.117 0.039 0.000 1.056 315 I CA -0.794 60.525 61.300 0.032 0.000 1.033 315 I CB 2.206 40.215 38.000 0.015 0.000 1.233 315 I HN 0.593 nan 8.210 nan 0.000 0.462 316 T N 0.155 114.724 114.554 0.026 0.000 2.916 316 T HA 0.758 5.091 4.350 -0.029 0.000 0.292 316 T C -2.918 171.793 174.700 0.018 0.000 1.055 316 T CA -2.119 59.999 62.100 0.030 0.000 1.009 316 T CB 1.707 70.591 68.868 0.027 0.000 1.118 316 T HN 0.514 nan 8.240 nan 0.000 0.497 317 P HA 0.345 nan 4.420 nan 0.000 0.272 317 P C -0.523 176.779 177.300 0.003 0.000 1.240 317 P CA -0.712 62.395 63.100 0.010 0.000 0.791 317 P CB 0.272 31.988 31.700 0.026 0.000 0.978 318 L N 0.635 121.853 121.223 -0.009 0.000 2.456 318 L HA 0.261 4.584 4.340 -0.029 0.000 0.272 318 L C 1.563 178.432 176.870 -0.001 0.000 1.189 318 L CA 2.049 56.883 54.840 -0.008 0.000 0.846 318 L CB -1.386 40.663 42.059 -0.017 0.000 1.111 318 L HN 0.808 nan 8.230 nan 0.000 0.475 319 D N 0.808 121.209 120.400 0.001 0.000 2.800 319 D HA -0.103 4.520 4.640 -0.029 0.000 0.232 319 D C 0.375 176.682 176.300 0.011 0.000 1.137 319 D CA 0.904 54.907 54.000 0.005 0.000 0.718 319 D CB -1.617 39.185 40.800 0.002 0.000 1.084 319 D HN 0.732 nan 8.370 nan 0.000 0.432 320 S N -2.226 113.482 115.700 0.014 0.000 2.543 320 S HA 0.562 5.015 4.470 -0.029 0.000 0.274 320 S C -0.152 174.461 174.600 0.022 0.000 1.149 320 S CA 0.316 58.528 58.200 0.021 0.000 0.866 320 S CB 1.860 65.078 63.200 0.030 0.000 1.111 320 S HN 0.330 nan 8.310 nan 0.000 0.457 321 E N 0.956 121.170 120.200 0.024 0.000 2.481 321 E HA 0.136 4.468 4.350 -0.029 0.000 0.198 321 E C -0.335 176.285 176.600 0.033 0.000 1.027 321 E CA -0.188 56.228 56.400 0.025 0.000 0.900 321 E CB 0.349 30.062 29.700 0.022 0.000 0.993 321 E HN 0.514 nan 8.360 nan 0.000 0.482 322 E N 1.745 121.967 120.200 0.037 0.000 2.392 322 E HA 0.080 4.412 4.350 -0.029 0.000 0.264 322 E C -0.194 176.438 176.600 0.054 0.000 1.024 322 E CA 0.548 56.974 56.400 0.044 0.000 0.903 322 E CB 0.780 30.508 29.700 0.046 0.000 0.963 322 E HN 0.196 nan 8.360 nan 0.000 0.432 323 E N 1.547 121.785 120.200 0.063 0.000 2.207 323 E HA 0.568 4.901 4.350 -0.029 0.000 0.270 323 E C -0.318 176.333 176.600 0.086 0.000 0.927 323 E CA -0.625 55.825 56.400 0.082 0.000 0.799 323 E CB 1.804 31.567 29.700 0.105 0.000 1.172 323 E HN 0.298 nan 8.360 nan 0.000 0.404 324 I N 3.129 123.748 120.570 0.082 0.000 2.499 324 I HA 0.318 4.471 4.170 -0.029 0.000 0.288 324 I C -0.959 175.195 176.117 0.063 0.000 1.048 324 I CA -0.878 60.438 61.300 0.027 0.000 1.062 324 I CB 0.919 38.935 38.000 0.026 0.000 1.238 324 I HN 0.451 nan 8.210 nan 0.000 0.426 325 F N 3.761 123.693 119.950 -0.030 0.000 2.507 325 F HA 0.912 5.422 4.527 -0.029 0.000 0.327 325 F C -0.232 175.485 175.800 -0.140 0.000 1.068 325 F CA -0.636 57.305 58.000 -0.098 0.000 0.965 325 F CB 1.856 40.770 39.000 -0.144 0.000 1.192 325 F HN 0.337 nan 8.300 nan 0.000 0.476 326 T N 0.714 115.231 114.554 -0.061 0.000 2.792 326 T HA 0.531 4.863 4.350 -0.029 0.000 0.303 326 T C -2.064 172.520 174.700 -0.193 0.000 1.310 326 T CA -0.647 61.373 62.100 -0.133 0.000 1.007 326 T CB 0.920 69.773 68.868 -0.025 0.000 1.335 326 T HN 0.582 nan 8.240 nan 0.000 0.504 327 Y N 0.826 121.236 120.300 0.183 0.000 2.409 327 Y HA 0.713 5.246 4.550 -0.029 0.000 0.339 327 Y C 0.571 176.565 175.900 0.157 0.000 1.033 327 Y CA -0.511 57.694 58.100 0.176 0.000 1.094 327 Y CB 2.222 40.768 38.460 0.143 0.000 1.210 327 Y HN 0.557 nan 8.280 nan 0.000 0.456 328 S N 0.425 116.336 115.700 0.351 0.000 2.588 328 S HA 0.282 4.735 4.470 -0.029 0.000 0.275 328 S C -0.100 174.706 174.600 0.344 0.000 1.130 328 S CA -0.725 57.648 58.200 0.288 0.000 0.855 328 S CB 1.210 64.550 63.200 0.233 0.000 1.116 328 S HN 0.733 nan 8.310 nan 0.000 0.472 329 D N 0.920 121.483 120.400 0.272 0.000 2.149 329 D HA 0.071 4.694 4.640 -0.029 0.000 0.201 329 D C 0.027 176.469 176.300 0.236 0.000 0.972 329 D CA 1.553 55.686 54.000 0.222 0.000 0.835 329 D CB -0.052 40.851 40.800 0.172 0.000 0.966 329 D HN 0.575 nan 8.370 nan 0.000 0.476 330 H N -1.023 118.189 119.070 0.237 0.000 2.679 330 H HA 0.365 4.904 4.556 -0.029 0.000 0.367 330 H C -2.121 173.103 175.328 -0.173 0.000 1.162 330 H CA -1.697 54.380 56.048 0.048 0.000 1.181 330 H CB 2.047 31.808 29.762 -0.002 0.000 1.693 330 H HN -0.135 nan 8.280 nan 0.000 0.538 331 P HA 0.260 nan 4.420 nan 0.000 0.279 331 P C -0.709 176.497 177.300 -0.156 0.000 1.252 331 P CA -0.305 62.501 63.100 -0.490 0.000 0.811 331 P CB 1.367 32.598 31.700 -0.782 0.000 1.035 332 I N 1.912 122.424 120.570 -0.096 0.000 2.439 332 I HA 0.223 4.375 4.170 -0.029 0.000 0.285 332 I C 1.081 177.163 176.117 -0.057 0.000 1.021 332 I CA -0.956 60.305 61.300 -0.064 0.000 1.091 332 I CB 1.058 39.015 38.000 -0.071 0.000 1.242 332 I HN 0.484 nan 8.210 nan 0.000 0.439 333 H N 3.908 122.936 119.070 -0.070 0.000 2.757 333 H HA 0.187 4.726 4.556 -0.029 0.000 0.370 333 H C 0.061 175.371 175.328 -0.030 0.000 1.172 333 H CA -0.404 55.611 56.048 -0.055 0.000 1.426 333 H CB 1.029 30.758 29.762 -0.054 0.000 1.438 333 H HN 0.508 nan 8.280 nan 0.000 0.612 334 S N 0.460 116.210 115.700 0.083 0.000 2.552 334 S HA 0.255 4.707 4.470 -0.029 0.000 0.289 334 S C 1.384 175.979 174.600 -0.008 0.000 1.304 334 S CA 0.903 59.118 58.200 0.026 0.000 1.063 334 S CB -0.724 62.512 63.200 0.061 0.000 0.848 334 S HN 1.115 nan 8.310 nan 0.000 0.499 335 G N 3.486 112.255 108.800 -0.051 0.000 2.217 335 G HA2 -0.178 3.765 3.960 -0.029 0.000 0.246 335 G HA3 -0.178 3.765 3.960 -0.029 0.000 0.246 335 G C -0.076 174.749 174.900 -0.124 0.000 0.990 335 G CA 0.078 45.146 45.100 -0.055 0.000 0.627 335 G HN 0.683 nan 8.290 nan 0.000 0.522 336 E N 2.046 122.097 120.200 -0.249 0.000 2.360 336 E HA 0.502 4.835 4.350 -0.029 0.000 0.269 336 E C 0.700 177.213 176.600 -0.145 0.000 1.022 336 E CA 0.710 56.949 56.400 -0.269 0.000 0.887 336 E CB 0.709 30.158 29.700 -0.419 0.000 0.990 336 E HN 0.797 nan 8.360 nan 0.000 0.426 337 E N 1.611 121.747 120.200 -0.108 0.000 2.313 337 E HA 0.459 4.791 4.350 -0.029 0.000 0.276 337 E C -0.058 176.497 176.600 -0.074 0.000 1.031 337 E CA -0.614 55.741 56.400 -0.075 0.000 0.857 337 E CB 0.928 30.594 29.700 -0.058 0.000 1.040 337 E HN 0.365 nan 8.360 nan 0.000 0.408 338 V N -0.693 119.182 119.914 -0.064 0.000 3.130 338 V HA 0.777 4.880 4.120 -0.029 0.000 0.310 338 V C -0.148 175.910 176.094 -0.060 0.000 1.158 338 V CA -1.121 61.145 62.300 -0.056 0.000 1.029 338 V CB 1.585 33.377 31.823 -0.052 0.000 1.057 338 V HN 0.766 nan 8.190 nan 0.000 0.436 339 L N 1.953 123.145 121.223 -0.051 0.000 2.334 339 L HA 0.676 4.999 4.340 -0.029 0.000 0.277 339 L C -0.587 176.227 176.870 -0.093 0.000 1.075 339 L CA -0.790 53.991 54.840 -0.099 0.000 0.804 339 L CB 1.729 43.736 42.059 -0.087 0.000 1.174 339 L HN 0.538 nan 8.230 nan 0.000 0.438 340 V N 2.871 122.671 119.914 -0.189 0.000 2.384 340 V HA 0.383 4.485 4.120 -0.029 0.000 0.287 340 V C -0.830 175.125 176.094 -0.233 0.000 1.020 340 V CA -0.586 61.634 62.300 -0.134 0.000 0.850 340 V CB 1.239 32.995 31.823 -0.112 0.000 0.987 340 V HN 0.413 nan 8.190 nan 0.000 0.436 341 Y N 3.322 123.570 120.300 -0.088 0.000 2.468 341 Y HA 0.778 5.311 4.550 -0.029 0.000 0.342 341 Y C 0.220 176.221 175.900 0.168 0.000 1.021 341 Y CA -0.774 57.328 58.100 0.004 0.000 1.079 341 Y CB 2.309 40.718 38.460 -0.085 0.000 1.226 341 Y HN 0.560 nan 8.280 nan 0.000 0.460 342 V N -0.442 119.762 119.914 0.483 0.000 3.160 342 V HA 0.678 4.781 4.120 -0.029 0.000 0.310 342 V C -0.827 175.536 176.094 0.448 0.000 1.181 342 V CA -1.562 61.048 62.300 0.517 0.000 1.047 342 V CB 2.096 34.112 31.823 0.321 0.000 1.068 342 V HN 0.606 nan 8.190 nan 0.000 0.441 343 R N 1.747 122.350 120.500 0.173 0.000 2.242 343 R HA 0.278 4.601 4.340 -0.029 0.000 0.334 343 R C 1.022 177.326 176.300 0.007 0.000 1.071 343 R CA -0.048 55.990 56.100 -0.103 0.000 0.922 343 R CB 0.629 30.788 30.300 -0.234 0.000 1.023 343 R HN 0.972 nan 8.270 nan 0.000 0.458 344 K N 2.278 122.686 120.400 0.014 0.000 2.074 344 K HA -0.209 4.094 4.320 -0.029 0.000 0.209 344 K C 0.815 177.420 176.600 0.009 0.000 1.048 344 K CA 2.245 58.552 56.287 0.034 0.000 0.926 344 K CB 0.164 32.679 32.500 0.025 0.000 0.713 344 K HN 0.530 nan 8.250 nan 0.000 0.444 345 D N -0.140 120.246 120.400 -0.024 0.000 2.378 345 D HA -0.112 4.510 4.640 -0.029 0.000 0.227 345 D C 0.771 177.055 176.300 -0.028 0.000 1.012 345 D CA 0.721 54.704 54.000 -0.028 0.000 0.905 345 D CB 0.152 40.930 40.800 -0.037 0.000 0.895 345 D HN 0.098 nan 8.370 nan 0.000 0.532 346 K N 0.179 120.566 120.400 -0.022 0.000 2.358 346 K HA 0.245 4.548 4.320 -0.029 0.000 0.200 346 K C 0.537 177.125 176.600 -0.020 0.000 1.030 346 K CA -0.402 55.872 56.287 -0.021 0.000 1.097 346 K CB 1.002 33.492 32.500 -0.017 0.000 0.862 346 K HN 0.282 nan 8.250 nan 0.000 0.534 347 I N 2.524 123.091 120.570 -0.006 0.000 2.533 347 I HA -0.037 4.115 4.170 -0.029 0.000 0.284 347 I C 0.131 176.184 176.117 -0.107 0.000 1.109 347 I CA 0.256 61.540 61.300 -0.026 0.000 1.412 347 I CB 0.245 38.268 38.000 0.039 0.000 1.396 347 I HN -0.231 nan 8.210 nan 0.000 0.543 348 K N 5.469 125.774 120.400 -0.157 0.000 2.159 348 K HA 0.693 4.996 4.320 -0.029 0.000 0.266 348 K C -1.017 175.331 176.600 -0.420 0.000 0.975 348 K CA -0.645 55.471 56.287 -0.286 0.000 0.865 348 K CB 2.603 35.000 32.500 -0.172 0.000 1.087 348 K HN 0.320 nan 8.250 nan 0.000 0.446 349 V N 4.568 124.073 119.914 -0.682 0.000 2.760 349 V HA 0.635 4.738 4.120 -0.029 0.000 0.309 349 V C -1.909 173.677 176.094 -0.847 0.000 1.077 349 V CA -0.633 61.335 62.300 -0.554 0.000 0.910 349 V CB 1.023 32.682 31.823 -0.273 0.000 1.008 349 V HN 0.647 nan 8.190 nan 0.000 0.424 350 F N 2.569 122.487 119.950 -0.053 0.000 2.599 350 F HA 0.567 5.077 4.527 -0.029 0.000 0.311 350 F C 0.292 176.073 175.800 -0.032 0.000 1.076 350 F CA -0.803 57.175 58.000 -0.038 0.000 0.937 350 F CB 1.745 40.723 39.000 -0.038 0.000 1.282 350 F HN 0.409 nan 8.300 nan 0.000 0.460 351 E N 1.506 121.801 120.200 0.160 0.000 2.392 351 E HA 0.171 4.504 4.350 -0.029 0.000 0.264 351 E C -0.447 176.203 176.600 0.083 0.000 1.024 351 E CA -0.365 56.086 56.400 0.085 0.000 0.903 351 E CB 1.140 30.877 29.700 0.060 0.000 0.963 351 E HN 0.349 nan 8.360 nan 0.000 0.432 352 K N 0.000 120.431 120.400 0.052 0.000 2.780 352 K HA 0.000 4.303 4.320 -0.029 0.000 0.191 352 K CA 0.000 56.308 56.287 0.035 0.000 0.838 352 K CB 0.000 32.515 32.500 0.026 0.000 1.064 352 K HN 0.000 nan 8.250 nan 0.000 0.543