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 1ml3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPIKVGINGF GRIGRMVFQA LCEDGLLGTE IDVVAVVDMN TDAEYFAYQM DATA SEQUENCE RYDTVHGKFK YEVTTTKSSP SVAKDDTLVV NGHRILCVKA QRNPADLPWG DATA SEQUENCE KLGVEYVIES TGLFTAKAAA EGHLRGGARK VVISAPASGG AKTLVMGVNH DATA SEQUENCE HEYNPSEHHV VSNASCTTNC LAPIVHVLVK EGFGVQTGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSVKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTQ GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFTAARDTSI QEIDAALKRA SKTYMKGILG YTDEELVSAD DATA SEQUENCE FINDNRSSIY DSKATLQNNL PKERRFFKIV SWYDNEWGYS HRVVDLVRHM DATA SEQUENCE ASKDRSARL 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 P HA 0.211 nan 4.420 nan 0.000 0.269 2 P C -0.605 176.689 177.300 -0.011 0.000 1.217 2 P CA -0.351 62.742 63.100 -0.012 0.000 0.783 2 P CB 0.627 32.330 31.700 0.004 0.000 0.898 3 I N 2.329 122.870 120.570 -0.048 0.000 2.396 3 I HA 0.055 4.232 4.170 0.013 0.000 0.289 3 I C 0.733 176.846 176.117 -0.007 0.000 1.056 3 I CA -0.429 60.837 61.300 -0.056 0.000 1.365 3 I CB 0.118 37.989 38.000 -0.216 0.000 1.407 3 I HN 0.192 nan 8.210 nan 0.000 0.509 4 K N 6.320 126.758 120.400 0.064 0.000 2.292 4 K HA 0.321 4.649 4.320 0.013 0.000 0.290 4 K C -0.463 176.171 176.600 0.058 0.000 1.083 4 K CA -0.238 56.087 56.287 0.063 0.000 0.918 4 K CB 0.992 33.531 32.500 0.065 0.000 1.089 4 K HN 0.257 nan 8.250 nan 0.000 0.473 5 V N 1.357 121.276 119.914 0.008 0.000 2.628 5 V HA 0.633 4.761 4.120 0.013 0.000 0.306 5 V C 0.443 176.491 176.094 -0.077 0.000 1.045 5 V CA -0.886 61.389 62.300 -0.041 0.000 0.905 5 V CB 2.135 33.919 31.823 -0.064 0.000 0.997 5 V HN 0.841 nan 8.190 nan 0.000 0.436 6 G N 3.931 112.604 108.800 -0.212 0.000 2.566 6 G HA2 0.727 4.694 3.960 0.013 0.000 0.311 6 G HA3 0.727 4.694 3.960 0.013 0.000 0.311 6 G C -1.164 173.631 174.900 -0.176 0.000 1.322 6 G CA -0.534 44.432 45.100 -0.225 0.000 0.969 6 G HN 0.593 nan 8.290 nan 0.000 0.490 7 I N 1.943 122.529 120.570 0.026 0.000 2.330 7 I HA 0.214 4.391 4.170 0.013 0.000 0.289 7 I C 0.126 176.377 176.117 0.223 0.000 1.001 7 I CA -0.598 60.751 61.300 0.081 0.000 1.193 7 I CB 1.659 39.723 38.000 0.107 0.000 1.345 7 I HN 0.451 nan 8.210 nan 0.000 0.461 8 N N 5.644 124.497 118.700 0.253 0.000 2.406 8 N HA 0.410 5.157 4.740 0.013 0.000 0.251 8 N C -0.070 175.609 175.510 0.283 0.000 1.069 8 N CA -0.021 53.255 53.050 0.377 0.000 0.947 8 N CB 0.738 39.535 38.487 0.516 0.000 1.111 8 N HN 0.927 nan 8.380 nan 0.000 0.497 9 G N 3.260 112.217 108.800 0.261 0.000 3.391 9 G HA2 -0.221 3.747 3.960 0.013 0.000 0.683 9 G HA3 -0.221 3.747 3.960 0.013 0.000 0.683 9 G C -0.863 174.167 174.900 0.216 0.000 1.071 9 G CA -0.767 44.464 45.100 0.218 0.000 0.904 9 G HN 0.586 nan 8.290 nan 0.000 0.452 10 F N 4.057 123.992 119.950 -0.026 0.000 2.883 10 F HA 0.546 5.081 4.527 0.013 0.000 0.312 10 F C 1.183 176.924 175.800 -0.098 0.000 1.246 10 F CA -0.211 57.661 58.000 -0.212 0.000 1.238 10 F CB 0.056 38.655 39.000 -0.668 0.000 1.195 10 F HN 0.672 nan 8.300 nan 0.000 0.526 11 G N 0.829 109.578 108.800 -0.084 0.000 2.531 11 G HA2 0.091 4.059 3.960 0.013 0.000 0.253 11 G HA3 0.091 4.059 3.960 0.013 0.000 0.253 11 G C 1.124 175.902 174.900 -0.203 0.000 1.439 11 G CA -0.374 44.687 45.100 -0.064 0.000 1.056 11 G HN 0.214 nan 8.290 nan 0.000 0.555 12 R N -0.876 119.566 120.500 -0.096 0.000 2.096 12 R HA -0.082 4.266 4.340 0.013 0.000 0.235 12 R C 2.509 178.748 176.300 -0.101 0.000 1.127 12 R CA 0.926 56.971 56.100 -0.092 0.000 0.968 12 R CB -0.465 29.836 30.300 0.002 0.000 0.861 12 R HN 0.504 nan 8.270 nan 0.000 0.440 13 I N -0.726 119.809 120.570 -0.059 0.000 2.202 13 I HA -0.107 4.071 4.170 0.013 0.000 0.242 13 I C 2.448 178.519 176.117 -0.076 0.000 1.091 13 I CA 1.408 62.693 61.300 -0.024 0.000 1.368 13 I CB -1.982 36.036 38.000 0.030 0.000 1.058 13 I HN 0.168 nan 8.210 nan 0.000 0.410 14 G N 1.124 109.848 108.800 -0.127 0.000 2.421 14 G HA2 -0.233 3.735 3.960 0.013 0.000 0.216 14 G HA3 -0.233 3.735 3.960 0.013 0.000 0.216 14 G C 1.911 176.647 174.900 -0.274 0.000 1.171 14 G CA 0.396 45.418 45.100 -0.130 0.000 0.775 14 G HN 0.289 nan 8.290 nan 0.000 0.543 15 R N -0.733 119.379 120.500 -0.646 0.000 2.094 15 R HA -0.069 4.279 4.340 0.013 0.000 0.239 15 R C 2.740 178.898 176.300 -0.236 0.000 1.137 15 R CA 1.553 57.285 56.100 -0.613 0.000 0.943 15 R CB -0.389 29.525 30.300 -0.642 0.000 0.850 15 R HN 0.271 nan 8.270 nan 0.000 0.433 16 M N 0.211 119.675 119.600 -0.226 0.000 2.108 16 M HA -0.147 4.340 4.480 0.013 0.000 0.261 16 M C 2.411 178.514 176.300 -0.328 0.000 1.066 16 M CA 1.424 56.563 55.300 -0.268 0.000 1.107 16 M CB -0.787 31.690 32.600 -0.206 0.000 1.356 16 M HN 0.006 nan 8.290 nan 0.000 0.406 17 V N -0.278 119.508 119.914 -0.214 0.000 2.343 17 V HA -0.281 3.847 4.120 0.013 0.000 0.247 17 V C 2.215 178.196 176.094 -0.189 0.000 1.051 17 V CA 1.834 64.002 62.300 -0.221 0.000 1.036 17 V CB -0.949 30.807 31.823 -0.112 0.000 0.654 17 V HN 0.339 nan 8.190 nan 0.000 0.451 18 F N 0.745 120.584 119.950 -0.185 0.000 2.146 18 F HA -0.163 4.371 4.527 0.013 0.000 0.298 18 F C 2.551 178.258 175.800 -0.155 0.000 1.096 18 F CA 1.679 59.608 58.000 -0.118 0.000 1.275 18 F CB -0.143 38.895 39.000 0.063 0.000 1.008 18 F HN 0.132 nan 8.300 nan 0.000 0.480 19 Q N 0.363 120.030 119.800 -0.222 0.000 2.119 19 Q HA -0.139 4.209 4.340 0.013 0.000 0.201 19 Q C 2.502 178.314 176.000 -0.315 0.000 0.972 19 Q CA 1.186 56.870 55.803 -0.198 0.000 0.847 19 Q CB -0.507 28.150 28.738 -0.135 0.000 0.903 19 Q HN 0.556 nan 8.270 nan 0.000 0.433 20 A N 1.760 124.228 122.820 -0.587 0.000 1.851 20 A HA -0.202 4.126 4.320 0.013 0.000 0.216 20 A C 2.129 179.349 177.584 -0.607 0.000 1.195 20 A CA 1.389 52.863 52.037 -0.939 0.000 0.622 20 A CB -0.951 17.326 19.000 -1.206 0.000 0.831 20 A HN 0.413 nan 8.150 nan 0.000 0.444 21 L N -0.573 120.346 121.223 -0.507 0.000 2.081 21 L HA -0.259 4.089 4.340 0.013 0.000 0.212 21 L C 2.457 179.094 176.870 -0.387 0.000 1.080 21 L CA 2.303 56.899 54.840 -0.407 0.000 0.754 21 L CB -0.419 41.404 42.059 -0.394 0.000 0.893 21 L HN 0.493 nan 8.230 nan 0.000 0.433 22 C N 0.408 119.435 119.300 -0.455 0.000 2.476 22 C HA -0.135 4.333 4.460 0.013 0.000 0.278 22 C C 2.677 177.577 174.990 -0.150 0.000 1.274 22 C CA 0.956 59.725 59.018 -0.414 0.000 1.713 22 C CB -0.877 26.640 27.740 -0.371 0.000 2.039 22 C HN 0.764 nan 8.230 nan 0.000 0.484 23 E N 1.090 121.317 120.200 0.045 0.000 2.118 23 E HA -0.256 4.101 4.350 0.013 0.000 0.195 23 E C 1.055 177.729 176.600 0.122 0.000 0.992 23 E CA 1.913 58.433 56.400 0.200 0.000 0.804 23 E CB -0.408 29.450 29.700 0.263 0.000 0.741 23 E HN 0.493 nan 8.360 nan 0.000 0.458 24 D N 0.238 120.660 120.400 0.037 0.000 2.348 24 D HA 0.014 4.662 4.640 0.013 0.000 0.216 24 D C 0.967 177.254 176.300 -0.021 0.000 0.970 24 D CA 1.248 55.261 54.000 0.021 0.000 0.889 24 D CB 0.154 40.947 40.800 -0.011 0.000 0.912 24 D HN 0.462 nan 8.370 nan 0.000 0.524 25 G N 0.725 109.491 108.800 -0.057 0.000 2.248 25 G HA2 -0.264 3.704 3.960 0.013 0.000 0.263 25 G HA3 -0.264 3.704 3.960 0.013 0.000 0.263 25 G C 0.764 175.589 174.900 -0.126 0.000 1.082 25 G CA 0.220 45.270 45.100 -0.083 0.000 0.863 25 G HN 0.393 nan 8.290 nan 0.000 0.495 26 L N -1.178 119.937 121.223 -0.180 0.000 2.556 26 L HA 0.379 4.727 4.340 0.013 0.000 0.226 26 L C 1.473 178.212 176.870 -0.218 0.000 1.089 26 L CA -0.378 54.355 54.840 -0.179 0.000 0.864 26 L CB 0.124 42.071 42.059 -0.187 0.000 1.067 26 L HN 0.331 nan 8.230 nan 0.000 0.477 27 L N 1.327 122.372 121.223 -0.297 0.000 2.477 27 L HA 0.321 4.669 4.340 0.013 0.000 0.272 27 L C 1.202 177.924 176.870 -0.248 0.000 1.157 27 L CA 1.119 55.741 54.840 -0.362 0.000 0.889 27 L CB 0.408 42.191 42.059 -0.461 0.000 1.158 27 L HN 0.307 nan 8.230 nan 0.000 0.473 28 G N 2.049 110.732 108.800 -0.195 0.000 2.245 28 G HA2 -0.416 3.551 3.960 0.013 0.000 0.264 28 G HA3 -0.416 3.551 3.960 0.013 0.000 0.264 28 G C 0.751 175.657 174.900 0.010 0.000 0.985 28 G CA 1.298 46.434 45.100 0.060 0.000 0.625 28 G HN 0.953 nan 8.290 nan 0.000 0.536 29 T N -3.474 111.049 114.554 -0.052 0.000 3.348 29 T HA 0.355 4.713 4.350 0.013 0.000 0.233 29 T C 1.660 176.330 174.700 -0.051 0.000 0.960 29 T CA 1.228 63.302 62.100 -0.043 0.000 1.343 29 T CB 0.113 68.948 68.868 -0.055 0.000 1.068 29 T HN 0.111 nan 8.240 nan 0.000 0.410 30 E N 0.831 120.984 120.200 -0.079 0.000 2.060 30 E HA 0.264 4.621 4.350 0.013 0.000 0.189 30 E C 0.431 176.971 176.600 -0.101 0.000 0.974 30 E CA 0.533 56.880 56.400 -0.087 0.000 0.808 30 E CB 0.225 29.863 29.700 -0.103 0.000 0.768 30 E HN 0.557 nan 8.360 nan 0.000 0.453 31 I N 1.659 122.153 120.570 -0.127 0.000 2.433 31 I HA 0.129 4.307 4.170 0.013 0.000 0.292 31 I C -0.480 175.568 176.117 -0.115 0.000 1.001 31 I CA -0.752 60.469 61.300 -0.132 0.000 1.119 31 I CB 1.693 39.589 38.000 -0.173 0.000 1.289 31 I HN -0.197 nan 8.210 nan 0.000 0.438 32 D N 6.561 126.940 120.400 -0.035 0.000 2.485 32 D HA 0.188 4.836 4.640 0.013 0.000 0.221 32 D C -0.580 175.765 176.300 0.075 0.000 1.112 32 D CA -0.325 53.726 54.000 0.085 0.000 0.911 32 D CB 1.006 41.894 40.800 0.146 0.000 1.019 32 D HN 0.111 nan 8.370 nan 0.000 0.516 33 V N 5.392 125.302 119.914 -0.006 0.000 2.364 33 V HA -0.010 4.118 4.120 0.013 0.000 0.252 33 V C 1.658 177.878 176.094 0.210 0.000 1.075 33 V CA -0.187 62.153 62.300 0.067 0.000 1.033 33 V CB 0.709 32.587 31.823 0.092 0.000 1.116 33 V HN 0.454 nan 8.190 nan 0.000 0.488 34 V N 4.151 124.151 119.914 0.143 0.000 2.323 34 V HA 0.084 4.211 4.120 0.013 0.000 0.244 34 V C 1.075 177.227 176.094 0.097 0.000 1.041 34 V CA 1.831 64.210 62.300 0.132 0.000 1.025 34 V CB -0.423 31.466 31.823 0.110 0.000 0.656 34 V HN 0.892 nan 8.190 nan 0.000 0.451 35 A N -0.542 122.336 122.820 0.097 0.000 2.583 35 A HA 0.773 5.100 4.320 0.013 0.000 0.289 35 A C -1.219 176.374 177.584 0.014 0.000 1.151 35 A CA 0.059 52.137 52.037 0.068 0.000 0.695 35 A CB 2.213 21.314 19.000 0.167 0.000 1.290 35 A HN 0.856 nan 8.150 nan 0.000 0.419 36 V N -1.267 118.602 119.914 -0.076 0.000 2.532 36 V HA 0.698 4.826 4.120 0.013 0.000 0.294 36 V C -0.495 175.581 176.094 -0.030 0.000 1.036 36 V CA -0.647 61.556 62.300 -0.162 0.000 0.876 36 V CB 0.343 31.713 31.823 -0.754 0.000 1.012 36 V HN 1.723 nan 8.190 nan 0.000 0.432 37 V N 4.087 124.073 119.914 0.121 0.000 2.644 37 V HA 0.838 4.965 4.120 0.013 0.000 0.295 37 V C -0.589 175.613 176.094 0.180 0.000 1.053 37 V CA 0.592 62.962 62.300 0.116 0.000 0.987 37 V CB 1.404 33.265 31.823 0.063 0.000 1.006 37 V HN 1.261 nan 8.190 nan 0.000 0.472 38 D N 3.595 124.115 120.400 0.200 0.000 2.728 38 D HA 0.160 4.808 4.640 0.013 0.000 0.249 38 D C 0.550 176.976 176.300 0.210 0.000 1.225 38 D CA -0.134 54.023 54.000 0.263 0.000 0.748 38 D CB 1.685 42.761 40.800 0.460 0.000 1.326 38 D HN 0.620 nan 8.370 nan 0.000 0.426 39 M N 0.592 120.302 119.600 0.182 0.000 2.446 39 M HA 0.031 4.519 4.480 0.013 0.000 0.263 39 M C 0.469 176.830 176.300 0.101 0.000 1.066 39 M CA 0.980 56.353 55.300 0.120 0.000 1.087 39 M CB -0.519 32.141 32.600 0.099 0.000 1.406 39 M HN 0.174 nan 8.290 nan 0.000 0.459 40 N N 0.970 119.751 118.700 0.136 0.000 2.405 40 N HA 0.276 5.023 4.740 0.013 0.000 0.299 40 N C -0.063 175.448 175.510 0.000 0.000 1.075 40 N CA -0.137 52.926 53.050 0.023 0.000 0.884 40 N CB 1.545 39.997 38.487 -0.057 0.000 1.194 40 N HN 0.193 nan 8.380 nan 0.000 0.491 41 T N -1.644 112.876 114.554 -0.057 0.000 3.337 41 T HA 0.157 4.515 4.350 0.013 0.000 0.299 41 T C -0.311 174.351 174.700 -0.063 0.000 0.998 41 T CA -0.529 61.565 62.100 -0.010 0.000 0.948 41 T CB -0.343 68.542 68.868 0.028 0.000 1.170 41 T HN 0.459 nan 8.240 nan 0.000 0.508 42 D N 1.844 122.144 120.400 -0.166 0.000 2.483 42 D HA 0.419 5.067 4.640 0.013 0.000 0.220 42 D C 1.507 177.758 176.300 -0.082 0.000 1.173 42 D CA -0.040 53.903 54.000 -0.094 0.000 0.964 42 D CB 1.022 41.773 40.800 -0.081 0.000 1.046 42 D HN 0.332 nan 8.370 nan 0.000 0.517 43 A N 4.178 127.014 122.820 0.027 0.000 1.997 43 A HA -0.243 4.084 4.320 0.013 0.000 0.221 43 A C 1.872 179.553 177.584 0.162 0.000 1.172 43 A CA 1.398 53.521 52.037 0.143 0.000 0.645 43 A CB -0.275 18.799 19.000 0.122 0.000 0.813 43 A HN 0.679 nan 8.150 nan 0.000 0.454 44 E N -1.894 118.381 120.200 0.125 0.000 2.153 44 E HA -0.217 4.141 4.350 0.013 0.000 0.194 44 E C 1.868 178.618 176.600 0.250 0.000 0.988 44 E CA 1.409 57.904 56.400 0.158 0.000 0.811 44 E CB -0.305 29.461 29.700 0.110 0.000 0.746 44 E HN 0.819 nan 8.360 nan 0.000 0.466 45 Y N 0.589 120.917 120.300 0.046 0.000 2.206 45 Y HA -0.134 4.423 4.550 0.013 0.000 0.292 45 Y C 1.824 177.871 175.900 0.244 0.000 1.123 45 Y CA 0.828 58.980 58.100 0.086 0.000 1.142 45 Y CB -0.324 38.086 38.460 -0.083 0.000 1.006 45 Y HN -0.099 nan 8.280 nan 0.000 0.518 46 F N 0.135 120.149 119.950 0.107 0.000 2.202 46 F HA -0.120 4.415 4.527 0.013 0.000 0.301 46 F C 2.581 178.406 175.800 0.043 0.000 1.082 46 F CA 0.921 58.943 58.000 0.037 0.000 1.313 46 F CB -1.361 37.721 39.000 0.137 0.000 1.024 46 F HN 0.156 nan 8.300 nan 0.000 0.495 47 A N -1.102 121.886 122.820 0.279 0.000 1.929 47 A HA -0.217 4.110 4.320 0.013 0.000 0.216 47 A C 2.108 179.788 177.584 0.161 0.000 1.176 47 A CA 1.237 53.390 52.037 0.192 0.000 0.628 47 A CB -1.383 17.732 19.000 0.191 0.000 0.816 47 A HN 0.458 nan 8.150 nan 0.000 0.444 48 Y N 0.731 121.105 120.300 0.123 0.000 2.242 48 Y HA -0.201 4.357 4.550 0.013 0.000 0.291 48 Y C 2.342 178.311 175.900 0.116 0.000 1.137 48 Y CA 2.178 60.379 58.100 0.168 0.000 1.181 48 Y CB -0.367 38.244 38.460 0.250 0.000 0.989 48 Y HN 0.419 nan 8.280 nan 0.000 0.527 49 Q N -0.426 119.281 119.800 -0.155 0.000 2.167 49 Q HA -0.161 4.187 4.340 0.013 0.000 0.202 49 Q C 2.274 178.136 176.000 -0.230 0.000 0.970 49 Q CA 1.758 57.395 55.803 -0.276 0.000 0.855 49 Q CB -0.115 28.496 28.738 -0.212 0.000 0.911 49 Q HN 0.578 nan 8.270 nan 0.000 0.438 50 M N -0.330 119.160 119.600 -0.183 0.000 2.193 50 M HA -0.090 4.398 4.480 0.013 0.000 0.265 50 M C 2.294 178.445 176.300 -0.249 0.000 1.071 50 M CA 1.041 56.175 55.300 -0.276 0.000 1.140 50 M CB -0.124 32.297 32.600 -0.299 0.000 1.369 50 M HN 0.051 nan 8.290 nan 0.000 0.423 51 R N -0.266 120.104 120.500 -0.217 0.000 2.091 51 R HA -0.135 4.212 4.340 0.013 0.000 0.238 51 R C -0.419 175.539 176.300 -0.570 0.000 1.136 51 R CA 1.335 57.220 56.100 -0.358 0.000 0.959 51 R CB 0.165 30.142 30.300 -0.540 0.000 0.856 51 R HN 0.187 nan 8.270 nan 0.000 0.437 52 Y N -1.142 119.084 120.300 -0.124 0.000 2.549 52 Y HA 0.460 5.017 4.550 0.013 0.000 0.339 52 Y C -0.611 175.229 175.900 -0.101 0.000 1.053 52 Y CA -1.477 56.558 58.100 -0.109 0.000 1.105 52 Y CB 1.725 40.072 38.460 -0.189 0.000 1.258 52 Y HN -0.043 nan 8.280 nan 0.000 0.478 53 D N -0.442 120.049 120.400 0.152 0.000 2.726 53 D HA 0.051 4.698 4.640 0.013 0.000 0.203 53 D C 0.434 176.789 176.300 0.092 0.000 1.297 53 D CA 0.061 54.128 54.000 0.112 0.000 0.863 53 D CB 1.951 42.853 40.800 0.170 0.000 1.669 53 D HN 0.706 nan 8.370 nan 0.000 0.561 54 T N 0.099 114.691 114.554 0.063 0.000 2.759 54 T HA -0.144 4.214 4.350 0.013 0.000 0.269 54 T C 1.628 176.314 174.700 -0.024 0.000 1.042 54 T CA 1.890 64.009 62.100 0.031 0.000 1.140 54 T CB -0.040 68.852 68.868 0.040 0.000 0.864 54 T HN 0.205 nan 8.240 nan 0.000 0.455 55 V N 0.494 120.356 119.914 -0.087 0.000 2.672 55 V HA 0.128 4.256 4.120 0.013 0.000 0.242 55 V C 1.947 177.825 176.094 -0.359 0.000 1.059 55 V CA 0.623 62.766 62.300 -0.260 0.000 1.081 55 V CB -0.439 31.132 31.823 -0.420 0.000 0.752 55 V HN 0.598 nan 8.190 nan 0.000 0.472 56 H N 0.983 120.047 119.070 -0.010 0.000 2.533 56 H HA 0.440 5.004 4.556 0.013 0.000 0.271 56 H C 1.289 176.588 175.328 -0.047 0.000 1.000 56 H CA 0.723 56.724 56.048 -0.079 0.000 1.149 56 H CB -0.216 29.564 29.762 0.030 0.000 1.375 56 H HN 0.657 nan 8.280 nan 0.000 0.582 57 G N 1.431 110.266 108.800 0.059 0.000 2.642 57 G HA2 -0.262 3.706 3.960 0.013 0.000 0.231 57 G HA3 -0.262 3.706 3.960 0.013 0.000 0.231 57 G C -0.574 174.405 174.900 0.132 0.000 1.338 57 G CA -0.678 44.463 45.100 0.068 0.000 0.883 57 G HN 0.291 nan 8.290 nan 0.000 0.570 58 K N -0.518 119.953 120.400 0.118 0.000 2.172 58 K HA 0.502 4.830 4.320 0.013 0.000 0.276 58 K C 0.082 176.781 176.600 0.165 0.000 1.013 58 K CA -0.635 55.727 56.287 0.125 0.000 0.913 58 K CB 1.289 33.847 32.500 0.097 0.000 1.055 58 K HN 0.392 nan 8.250 nan 0.000 0.461 59 F N 2.683 122.629 119.950 -0.007 0.000 2.629 59 F HA -0.084 4.451 4.527 0.013 0.000 0.377 59 F C 1.091 176.889 175.800 -0.002 0.000 1.101 59 F CA 0.171 58.194 58.000 0.039 0.000 1.301 59 F CB 0.622 39.650 39.000 0.046 0.000 1.062 59 F HN 0.455 nan 8.300 nan 0.000 0.583 60 K N 3.968 124.088 120.400 -0.467 0.000 2.148 60 K HA -0.069 4.259 4.320 0.013 0.000 0.204 60 K C -0.619 175.445 176.600 -0.893 0.000 1.050 60 K CA 1.304 57.200 56.287 -0.652 0.000 0.942 60 K CB -0.300 31.763 32.500 -0.728 0.000 0.724 60 K HN 0.498 nan 8.250 nan 0.000 0.446 61 Y N 0.613 120.343 120.300 -0.951 0.000 2.420 61 Y HA 0.279 4.837 4.550 0.013 0.000 0.334 61 Y C 0.388 176.166 175.900 -0.203 0.000 1.094 61 Y CA -1.469 56.323 58.100 -0.513 0.000 1.126 61 Y CB 0.930 39.108 38.460 -0.470 0.000 1.217 61 Y HN -0.106 nan 8.280 nan 0.000 0.462 62 E N 1.196 121.455 120.200 0.098 0.000 2.398 62 E HA 0.395 4.753 4.350 0.013 0.000 0.263 62 E C -1.456 175.282 176.600 0.231 0.000 1.046 62 E CA -0.231 56.250 56.400 0.135 0.000 0.908 62 E CB 0.724 30.481 29.700 0.094 0.000 0.963 62 E HN 0.454 nan 8.360 nan 0.000 0.431 63 V N 3.748 123.799 119.914 0.227 0.000 2.525 63 V HA 0.322 4.449 4.120 0.013 0.000 0.299 63 V C -0.024 176.169 176.094 0.165 0.000 1.034 63 V CA -0.726 61.717 62.300 0.239 0.000 0.863 63 V CB 1.410 33.397 31.823 0.274 0.000 0.999 63 V HN 0.872 nan 8.190 nan 0.000 0.423 64 T N 0.424 115.065 114.554 0.144 0.000 2.930 64 T HA 0.856 5.214 4.350 0.013 0.000 0.290 64 T C -0.145 174.618 174.700 0.105 0.000 1.052 64 T CA -0.561 61.608 62.100 0.115 0.000 1.017 64 T CB 2.167 71.092 68.868 0.095 0.000 1.137 64 T HN 0.778 nan 8.240 nan 0.000 0.511 65 T N -1.575 113.034 114.554 0.092 0.000 2.924 65 T HA 0.791 5.149 4.350 0.013 0.000 0.291 65 T C -0.366 174.371 174.700 0.061 0.000 1.045 65 T CA -0.742 61.406 62.100 0.081 0.000 1.015 65 T CB 1.804 70.725 68.868 0.090 0.000 1.103 65 T HN 1.019 nan 8.240 nan 0.000 0.496 66 T N -0.083 114.500 114.554 0.050 0.000 2.769 66 T HA 0.460 4.818 4.350 0.013 0.000 0.306 66 T C -1.595 173.123 174.700 0.029 0.000 1.400 66 T CA -0.925 61.197 62.100 0.037 0.000 1.007 66 T CB 1.403 70.290 68.868 0.031 0.000 1.392 66 T HN 0.795 nan 8.240 nan 0.000 0.500 67 K N 1.381 121.794 120.400 0.022 0.000 2.185 67 K HA 0.401 4.729 4.320 0.013 0.000 0.271 67 K C 1.341 177.948 176.600 0.012 0.000 1.013 67 K CA -0.241 56.056 56.287 0.017 0.000 0.943 67 K CB 1.031 33.540 32.500 0.014 0.000 0.998 67 K HN 0.636 nan 8.250 nan 0.000 0.468 68 S N -0.102 115.603 115.700 0.009 0.000 2.470 68 S HA -0.059 4.418 4.470 0.013 0.000 0.225 68 S C 0.601 175.202 174.600 0.003 0.000 1.006 68 S CA 0.123 58.326 58.200 0.004 0.000 0.934 68 S CB -0.120 63.082 63.200 0.004 0.000 0.778 68 S HN 0.605 nan 8.310 nan 0.000 0.517 69 S N -0.228 115.475 115.700 0.005 0.000 2.543 69 S HA 0.554 5.032 4.470 0.013 0.000 0.271 69 S C -2.906 171.697 174.600 0.005 0.000 1.148 69 S CA -1.195 57.007 58.200 0.004 0.000 0.914 69 S CB 1.580 64.781 63.200 0.002 0.000 1.096 69 S HN -0.115 nan 8.310 nan 0.000 0.471 70 P HA -0.145 nan 4.420 nan 0.000 0.218 70 P C 0.744 178.047 177.300 0.005 0.000 1.147 70 P CA 1.621 64.725 63.100 0.006 0.000 0.827 70 P CB -0.131 31.572 31.700 0.005 0.000 0.778 71 S N -1.097 114.605 115.700 0.004 0.000 4.069 71 S HA 0.322 4.800 4.470 0.013 0.000 0.192 71 S C -0.059 174.543 174.600 0.003 0.000 1.441 71 S CA -0.441 57.761 58.200 0.003 0.000 0.994 71 S CB -0.995 62.205 63.200 0.001 0.000 1.456 71 S HN -0.177 nan 8.310 nan 0.000 0.458 72 V N 1.049 120.965 119.914 0.004 0.000 2.711 72 V HA 0.605 4.733 4.120 0.013 0.000 0.304 72 V C 0.945 177.042 176.094 0.005 0.000 1.097 72 V CA -0.499 61.804 62.300 0.005 0.000 0.906 72 V CB 1.126 32.953 31.823 0.007 0.000 1.015 72 V HN 0.563 nan 8.190 nan 0.000 0.427 73 A N 5.188 128.009 122.820 0.003 0.000 1.836 73 A HA 0.054 4.381 4.320 0.013 0.000 0.212 73 A C 0.958 178.545 177.584 0.006 0.000 1.243 73 A CA 1.138 53.177 52.037 0.002 0.000 0.620 73 A CB -0.203 18.796 19.000 -0.002 0.000 0.889 73 A HN 0.724 nan 8.150 nan 0.000 0.463 74 K N 1.361 121.764 120.400 0.004 0.000 2.205 74 K HA 0.251 4.579 4.320 0.013 0.000 0.279 74 K C -1.169 175.440 176.600 0.016 0.000 1.027 74 K CA -0.579 55.714 56.287 0.009 0.000 0.932 74 K CB 0.444 32.946 32.500 0.002 0.000 1.032 74 K HN 0.350 nan 8.250 nan 0.000 0.466 75 D N 2.614 123.030 120.400 0.026 0.000 2.601 75 D HA -0.117 4.530 4.640 0.013 0.000 0.229 75 D C 0.499 176.821 176.300 0.035 0.000 1.140 75 D CA 0.954 54.974 54.000 0.033 0.000 0.862 75 D CB 0.397 41.224 40.800 0.046 0.000 1.192 75 D HN 0.590 nan 8.370 nan 0.000 0.480 76 D N -0.739 119.682 120.400 0.034 0.000 2.692 76 D HA 0.051 4.699 4.640 0.013 0.000 0.290 76 D C -0.670 175.653 176.300 0.039 0.000 1.455 76 D CA -0.368 53.656 54.000 0.039 0.000 0.796 76 D CB -0.047 40.768 40.800 0.026 0.000 1.131 76 D HN 0.088 nan 8.370 nan 0.000 0.467 77 T N 0.652 115.230 114.554 0.039 0.000 3.032 77 T HA 0.404 4.762 4.350 0.013 0.000 0.312 77 T C -0.333 174.386 174.700 0.033 0.000 1.078 77 T CA -0.538 61.576 62.100 0.023 0.000 1.028 77 T CB 1.990 70.866 68.868 0.013 0.000 1.091 77 T HN 0.038 nan 8.240 nan 0.000 0.457 78 L N 2.733 123.959 121.223 0.006 0.000 2.334 78 L HA 0.733 5.080 4.340 0.013 0.000 0.277 78 L C -0.534 176.371 176.870 0.059 0.000 1.075 78 L CA -0.881 53.971 54.840 0.019 0.000 0.804 78 L CB 1.328 43.335 42.059 -0.086 0.000 1.174 78 L HN 0.349 nan 8.230 nan 0.000 0.438 79 V N 3.780 123.755 119.914 0.101 0.000 2.483 79 V HA 0.475 4.603 4.120 0.013 0.000 0.297 79 V C -0.430 175.772 176.094 0.179 0.000 1.027 79 V CA -0.602 61.773 62.300 0.125 0.000 0.855 79 V CB 1.969 33.848 31.823 0.093 0.000 0.995 79 V HN 0.413 nan 8.190 nan 0.000 0.424 80 V N 4.640 124.682 119.914 0.214 0.000 2.524 80 V HA 0.495 4.623 4.120 0.013 0.000 0.297 80 V C 0.067 176.241 176.094 0.133 0.000 1.035 80 V CA -0.868 61.563 62.300 0.219 0.000 0.867 80 V CB 1.735 33.746 31.823 0.314 0.000 1.004 80 V HN 0.968 nan 8.190 nan 0.000 0.426 81 N N 3.831 122.589 118.700 0.098 0.000 2.725 81 N HA -0.214 4.534 4.740 0.013 0.000 0.251 81 N C 1.258 176.817 175.510 0.082 0.000 1.031 81 N CA 1.359 54.447 53.050 0.063 0.000 0.720 81 N CB -0.918 37.550 38.487 -0.032 0.000 0.930 81 N HN 1.614 nan 8.380 nan 0.000 0.543 82 G N -0.747 108.106 108.800 0.088 0.000 2.205 82 G HA2 -0.385 3.583 3.960 0.013 0.000 0.269 82 G HA3 -0.385 3.583 3.960 0.013 0.000 0.269 82 G C -0.062 174.880 174.900 0.070 0.000 0.977 82 G CA 1.014 46.154 45.100 0.067 0.000 0.652 82 G HN 0.852 nan 8.290 nan 0.000 0.539 83 H N 0.919 120.006 119.070 0.028 0.000 2.562 83 H HA 0.523 5.087 4.556 0.013 0.000 0.314 83 H C 0.357 175.710 175.328 0.041 0.000 1.079 83 H CA -0.395 55.670 56.048 0.029 0.000 1.349 83 H CB 0.509 30.286 29.762 0.025 0.000 1.432 83 H HN 0.344 nan 8.280 nan 0.000 0.479 84 R N 5.141 125.481 120.500 -0.267 0.000 2.229 84 R HA 0.324 4.671 4.340 0.013 0.000 0.328 84 R C -0.593 175.680 176.300 -0.043 0.000 1.009 84 R CA -0.792 55.252 56.100 -0.094 0.000 0.864 84 R CB 0.802 31.038 30.300 -0.107 0.000 1.085 84 R HN 0.377 nan 8.270 nan 0.000 0.453 85 I N 3.977 124.577 120.570 0.050 0.000 2.355 85 I HA 0.178 4.356 4.170 0.013 0.000 0.288 85 I C -0.541 175.547 176.117 -0.048 0.000 0.999 85 I CA -0.709 60.599 61.300 0.013 0.000 1.163 85 I CB 1.466 39.412 38.000 -0.090 0.000 1.316 85 I HN 0.388 nan 8.210 nan 0.000 0.454 86 L N 6.993 128.197 121.223 -0.031 0.000 2.331 86 L HA 0.411 4.758 4.340 0.013 0.000 0.278 86 L C -0.554 176.294 176.870 -0.037 0.000 1.106 86 L CA 0.290 55.118 54.840 -0.020 0.000 0.824 86 L CB 0.606 42.667 42.059 0.003 0.000 1.142 86 L HN 0.685 nan 8.230 nan 0.000 0.443 87 C N 5.603 124.900 119.300 -0.005 0.000 2.256 87 C HA 0.515 4.982 4.460 0.013 0.000 0.333 87 C C 0.340 175.358 174.990 0.047 0.000 1.183 87 C CA -0.973 58.066 59.018 0.034 0.000 1.692 87 C CB -0.519 27.310 27.740 0.149 0.000 2.274 87 C HN 0.593 nan 8.230 nan 0.000 0.509 88 V N 3.834 123.766 119.914 0.031 0.000 2.716 88 V HA 0.394 4.522 4.120 0.013 0.000 0.304 88 V C 0.292 176.406 176.094 0.033 0.000 1.053 88 V CA -0.737 61.568 62.300 0.009 0.000 0.984 88 V CB 1.571 33.366 31.823 -0.046 0.000 1.021 88 V HN 0.752 nan 8.190 nan 0.000 0.467 89 K N 2.269 122.676 120.400 0.012 0.000 2.174 89 K HA 0.634 4.961 4.320 0.013 0.000 0.275 89 K C 0.249 176.857 176.600 0.014 0.000 1.015 89 K CA -0.353 55.952 56.287 0.031 0.000 0.933 89 K CB 1.217 33.727 32.500 0.017 0.000 1.025 89 K HN 0.893 nan 8.250 nan 0.000 0.463 90 A N 3.279 126.132 122.820 0.055 0.000 2.577 90 A HA 0.000 4.328 4.320 0.013 0.000 0.233 90 A C -0.394 177.206 177.584 0.027 0.000 1.076 90 A CA 0.447 52.523 52.037 0.064 0.000 0.767 90 A CB 0.259 19.320 19.000 0.102 0.000 1.017 90 A HN 0.744 nan 8.150 nan 0.000 0.511 91 Q N -0.692 119.129 119.800 0.036 0.000 2.389 91 Q HA 0.311 4.658 4.340 0.013 0.000 0.277 91 Q C 0.644 176.680 176.000 0.059 0.000 1.082 91 Q CA -0.801 55.005 55.803 0.004 0.000 0.810 91 Q CB 2.087 30.780 28.738 -0.076 0.000 1.374 91 Q HN 0.881 nan 8.270 nan 0.000 0.422 92 R N 1.623 122.148 120.500 0.042 0.000 2.082 92 R HA -0.059 4.289 4.340 0.013 0.000 0.234 92 R C 0.095 176.445 176.300 0.084 0.000 1.136 92 R CA 1.703 57.849 56.100 0.076 0.000 0.935 92 R CB 0.236 30.559 30.300 0.038 0.000 0.842 92 R HN 0.497 nan 8.270 nan 0.000 0.430 93 N N 0.165 118.851 118.700 -0.023 0.000 2.400 93 N HA 0.152 4.899 4.740 0.013 0.000 0.288 93 N C -2.280 173.078 175.510 -0.253 0.000 1.024 93 N CA -1.632 51.343 53.050 -0.126 0.000 0.894 93 N CB 1.671 40.100 38.487 -0.097 0.000 1.173 93 N HN 0.012 nan 8.380 nan 0.000 0.487 94 P HA -0.134 nan 4.420 nan 0.000 0.220 94 P C 1.006 178.081 177.300 -0.373 0.000 1.144 94 P CA 1.074 63.788 63.100 -0.643 0.000 0.800 94 P CB 0.312 31.291 31.700 -1.202 0.000 0.772 95 A N -0.500 122.166 122.820 -0.255 0.000 2.067 95 A HA -0.160 4.168 4.320 0.013 0.000 0.219 95 A C 1.642 179.152 177.584 -0.123 0.000 1.158 95 A CA 1.545 53.500 52.037 -0.136 0.000 0.661 95 A CB -0.930 18.010 19.000 -0.101 0.000 0.801 95 A HN 0.083 nan 8.150 nan 0.000 0.452 96 D N -0.267 120.039 120.400 -0.156 0.000 2.340 96 D HA 0.112 4.759 4.640 0.013 0.000 0.220 96 D C 0.020 176.194 176.300 -0.210 0.000 1.039 96 D CA 0.077 53.992 54.000 -0.142 0.000 0.866 96 D CB 0.074 40.807 40.800 -0.111 0.000 0.913 96 D HN 0.157 nan 8.370 nan 0.000 0.523 97 L N 2.474 123.497 121.223 -0.332 0.000 2.367 97 L HA 0.140 4.488 4.340 0.013 0.000 0.275 97 L C -1.447 175.125 176.870 -0.498 0.000 1.129 97 L CA -1.213 53.263 54.840 -0.607 0.000 0.839 97 L CB 0.495 41.826 42.059 -1.213 0.000 1.133 97 L HN -0.151 nan 8.230 nan 0.000 0.453 98 P HA -0.114 nan 4.420 nan 0.000 0.299 98 P C 1.094 178.408 177.300 0.023 0.000 1.515 98 P CA 0.428 63.440 63.100 -0.148 0.000 0.770 98 P CB -0.200 31.430 31.700 -0.118 0.000 1.614 99 W N 0.853 122.169 121.300 0.026 0.000 2.317 99 W HA -0.171 4.496 4.660 0.012 0.000 0.318 99 W C 2.618 179.145 176.519 0.012 0.000 1.227 99 W CA 0.813 58.175 57.345 0.027 0.000 1.269 99 W CB -1.277 28.208 29.460 0.042 0.000 1.155 99 W HN 0.115 nan 8.180 nan 0.000 0.484 100 G N 0.683 109.639 108.800 0.260 0.000 2.459 100 G HA2 -0.278 3.689 3.960 0.013 0.000 0.217 100 G HA3 -0.278 3.689 3.960 0.013 0.000 0.217 100 G C 1.319 176.282 174.900 0.104 0.000 1.183 100 G CA 1.315 46.498 45.100 0.138 0.000 0.776 100 G HN 0.213 nan 8.290 nan 0.000 0.552 101 K N -0.466 119.986 120.400 0.085 0.000 2.160 101 K HA -0.031 4.297 4.320 0.013 0.000 0.206 101 K C 2.222 178.865 176.600 0.072 0.000 1.047 101 K CA 0.702 57.024 56.287 0.058 0.000 0.930 101 K CB -0.193 32.327 32.500 0.032 0.000 0.720 101 K HN 0.185 nan 8.250 nan 0.000 0.450 102 L N -0.485 120.808 121.223 0.117 0.000 2.418 102 L HA 0.090 4.437 4.340 0.013 0.000 0.218 102 L C 1.235 178.175 176.870 0.117 0.000 1.125 102 L CA 1.404 56.322 54.840 0.130 0.000 0.835 102 L CB -0.190 41.995 42.059 0.210 0.000 0.953 102 L HN 0.486 nan 8.230 nan 0.000 0.454 103 G N -0.984 107.883 108.800 0.112 0.000 2.143 103 G HA2 -0.231 3.737 3.960 0.013 0.000 0.249 103 G HA3 -0.231 3.737 3.960 0.013 0.000 0.249 103 G C 0.291 175.231 174.900 0.066 0.000 0.981 103 G CA 0.182 45.327 45.100 0.076 0.000 0.665 103 G HN 0.112 nan 8.290 nan 0.000 0.528 104 V N 0.603 120.568 119.914 0.085 0.000 2.508 104 V HA 0.322 4.449 4.120 0.013 0.000 0.281 104 V C 1.390 177.423 176.094 -0.102 0.000 1.041 104 V CA 1.157 63.444 62.300 -0.021 0.000 1.016 104 V CB 1.564 33.309 31.823 -0.129 0.000 0.984 104 V HN 0.533 nan 8.190 nan 0.000 0.478 105 E N 3.563 123.712 120.200 -0.086 0.000 2.244 105 E HA 0.074 4.432 4.350 0.013 0.000 0.196 105 E C -0.487 175.867 176.600 -0.410 0.000 0.939 105 E CA 0.177 56.462 56.400 -0.190 0.000 0.884 105 E CB 0.424 30.081 29.700 -0.072 0.000 0.850 105 E HN 0.705 nan 8.360 nan 0.000 0.481 106 Y N 0.355 120.525 120.300 -0.217 0.000 2.328 106 Y HA 0.380 4.938 4.550 0.013 0.000 0.333 106 Y C -0.503 175.174 175.900 -0.371 0.000 0.958 106 Y CA -0.867 57.087 58.100 -0.243 0.000 1.167 106 Y CB 1.881 40.235 38.460 -0.177 0.000 1.151 106 Y HN -0.190 nan 8.280 nan 0.000 0.470 107 V N 5.662 125.359 119.914 -0.362 0.000 2.398 107 V HA 0.512 4.640 4.120 0.013 0.000 0.286 107 V C -0.671 175.238 176.094 -0.308 0.000 1.026 107 V CA -0.779 61.198 62.300 -0.539 0.000 0.868 107 V CB 0.712 31.930 31.823 -1.008 0.000 0.982 107 V HN 0.584 nan 8.190 nan 0.000 0.443 108 I N 5.690 126.139 120.570 -0.202 0.000 2.291 108 I HA 0.348 4.525 4.170 0.013 0.000 0.292 108 I C 0.274 176.364 176.117 -0.045 0.000 1.064 108 I CA -0.145 61.099 61.300 -0.093 0.000 1.269 108 I CB 0.816 38.788 38.000 -0.047 0.000 1.418 108 I HN 0.743 nan 8.210 nan 0.000 0.485 109 E N 5.254 125.439 120.200 -0.024 0.000 1.996 109 E HA 0.165 4.523 4.350 0.013 0.000 0.280 109 E C 0.462 177.148 176.600 0.144 0.000 1.092 109 E CA -0.150 56.309 56.400 0.100 0.000 0.862 109 E CB 0.492 30.289 29.700 0.162 0.000 1.066 109 E HN 0.538 nan 8.360 nan 0.000 0.396 110 S N 1.237 117.028 115.700 0.152 0.000 2.749 110 S HA 0.010 4.488 4.470 0.013 0.000 0.246 110 S C 1.207 175.870 174.600 0.106 0.000 1.023 110 S CA 0.125 58.397 58.200 0.121 0.000 1.012 110 S CB -0.164 63.093 63.200 0.094 0.000 0.942 110 S HN 0.451 nan 8.310 nan 0.000 0.531 111 T N -1.849 112.780 114.554 0.124 0.000 2.951 111 T HA 0.320 4.678 4.350 0.013 0.000 0.268 111 T C 1.888 176.573 174.700 -0.025 0.000 1.073 111 T CA 1.216 63.344 62.100 0.048 0.000 1.134 111 T CB -0.813 68.059 68.868 0.007 0.000 0.884 111 T HN 1.387 nan 8.240 nan 0.000 0.479 112 G N 1.123 109.914 108.800 -0.014 0.000 2.179 112 G HA2 -0.229 3.739 3.960 0.013 0.000 0.260 112 G HA3 -0.229 3.739 3.960 0.013 0.000 0.260 112 G C 0.651 175.483 174.900 -0.113 0.000 0.977 112 G CA 0.387 45.469 45.100 -0.031 0.000 0.641 112 G HN 0.580 nan 8.290 nan 0.000 0.533 113 L N -1.202 119.845 121.223 -0.294 0.000 2.616 113 L HA 0.454 4.802 4.340 0.013 0.000 0.229 113 L C 0.699 177.203 176.870 -0.611 0.000 1.110 113 L CA 0.153 54.668 54.840 -0.543 0.000 0.884 113 L CB 0.146 41.670 42.059 -0.891 0.000 1.115 113 L HN 0.139 nan 8.230 nan 0.000 0.481 114 F N -0.915 119.091 119.950 0.095 0.000 2.688 114 F HA 0.167 4.702 4.527 0.013 0.000 0.376 114 F C 1.561 177.421 175.800 0.099 0.000 1.428 114 F CA -0.764 57.297 58.000 0.101 0.000 1.156 114 F CB -0.415 38.670 39.000 0.142 0.000 1.141 114 F HN -0.129 nan 8.300 nan 0.000 0.521 115 T N -2.312 112.354 114.554 0.187 0.000 3.148 115 T HA 0.375 4.733 4.350 0.013 0.000 0.253 115 T C 0.875 175.653 174.700 0.129 0.000 1.134 115 T CA 0.294 62.479 62.100 0.141 0.000 1.051 115 T CB -0.055 68.864 68.868 0.084 0.000 0.959 115 T HN 0.231 nan 8.240 nan 0.000 0.525 116 A N 1.626 124.536 122.820 0.149 0.000 2.302 116 A HA 0.478 4.805 4.320 0.013 0.000 0.295 116 A C 1.454 179.111 177.584 0.122 0.000 1.235 116 A CA -0.627 51.480 52.037 0.117 0.000 0.876 116 A CB 0.492 19.558 19.000 0.112 0.000 1.133 116 A HN 0.424 nan 8.150 nan 0.000 0.533 117 K N 2.981 123.440 120.400 0.099 0.000 2.049 117 K HA -0.302 4.025 4.320 0.013 0.000 0.219 117 K C 1.940 178.594 176.600 0.090 0.000 1.056 117 K CA 2.401 58.745 56.287 0.096 0.000 0.946 117 K CB -0.350 32.198 32.500 0.080 0.000 0.723 117 K HN 0.796 nan 8.250 nan 0.000 0.453 118 A N 0.701 123.566 122.820 0.075 0.000 1.892 118 A HA -0.190 4.137 4.320 0.013 0.000 0.218 118 A C 2.389 180.000 177.584 0.045 0.000 1.188 118 A CA 2.479 54.550 52.037 0.057 0.000 0.631 118 A CB -1.122 17.907 19.000 0.048 0.000 0.822 118 A HN 0.617 nan 8.150 nan 0.000 0.447 119 A N -0.231 122.628 122.820 0.065 0.000 1.845 119 A HA 0.129 4.456 4.320 0.013 0.000 0.215 119 A C 2.559 180.121 177.584 -0.037 0.000 1.195 119 A CA 2.446 54.504 52.037 0.034 0.000 0.616 119 A CB -1.283 17.820 19.000 0.172 0.000 0.832 119 A HN 1.282 nan 8.150 nan 0.000 0.443 120 A N -0.395 122.480 122.820 0.092 0.000 2.032 120 A HA -0.233 4.094 4.320 0.013 0.000 0.221 120 A C 1.818 179.486 177.584 0.141 0.000 1.165 120 A CA 1.867 54.004 52.037 0.167 0.000 0.645 120 A CB -0.635 18.502 19.000 0.227 0.000 0.807 120 A HN 0.680 nan 8.150 nan 0.000 0.453 121 E N -0.773 119.471 120.200 0.075 0.000 2.333 121 E HA -0.093 4.264 4.350 0.013 0.000 0.198 121 E C 2.034 178.645 176.600 0.019 0.000 1.007 121 E CA 0.434 56.873 56.400 0.065 0.000 0.845 121 E CB -0.334 29.396 29.700 0.051 0.000 0.766 121 E HN 0.668 nan 8.360 nan 0.000 0.507 122 G N 0.932 109.684 108.800 -0.081 0.000 2.469 122 G HA2 -0.304 3.664 3.960 0.013 0.000 0.219 122 G HA3 -0.304 3.664 3.960 0.013 0.000 0.219 122 G C 1.195 176.049 174.900 -0.077 0.000 1.150 122 G CA 0.897 45.906 45.100 -0.151 0.000 0.763 122 G HN 0.357 nan 8.290 nan 0.000 0.561 123 H N 0.454 119.552 119.070 0.047 0.000 2.431 123 H HA -0.058 4.506 4.556 0.013 0.000 0.297 123 H C 2.658 178.086 175.328 0.167 0.000 1.115 123 H CA 1.259 57.440 56.048 0.222 0.000 1.277 123 H CB -0.188 29.679 29.762 0.175 0.000 1.372 123 H HN 0.317 nan 8.280 nan 0.000 0.516 124 L N 0.074 121.397 121.223 0.166 0.000 2.027 124 L HA -0.157 4.191 4.340 0.013 0.000 0.206 124 L C 2.815 179.724 176.870 0.064 0.000 1.074 124 L CA 1.094 55.980 54.840 0.076 0.000 0.745 124 L CB -0.327 41.748 42.059 0.025 0.000 0.898 124 L HN 0.106 nan 8.230 nan 0.000 0.433 125 R N 1.168 121.695 120.500 0.045 0.000 2.096 125 R HA -0.103 4.245 4.340 0.013 0.000 0.235 125 R C 1.987 178.316 176.300 0.048 0.000 1.127 125 R CA 1.482 57.595 56.100 0.021 0.000 0.968 125 R CB -1.059 29.235 30.300 -0.010 0.000 0.861 125 R HN 0.295 nan 8.270 nan 0.000 0.440 126 G N -1.945 106.915 108.800 0.099 0.000 2.776 126 G HA2 0.170 4.138 3.960 0.013 0.000 0.209 126 G HA3 0.170 4.138 3.960 0.013 0.000 0.209 126 G C 0.854 175.892 174.900 0.229 0.000 1.145 126 G CA 0.540 45.718 45.100 0.130 0.000 0.791 126 G HN 0.637 nan 8.290 nan 0.000 0.530 127 G N -1.735 107.179 108.800 0.190 0.000 2.211 127 G HA2 0.160 4.128 3.960 0.013 0.000 0.201 127 G HA3 0.160 4.128 3.960 0.013 0.000 0.201 127 G C 0.518 175.486 174.900 0.113 0.000 0.997 127 G CA 0.159 45.354 45.100 0.158 0.000 0.652 127 G HN 1.222 nan 8.290 nan 0.000 0.500 128 A N -0.134 122.747 122.820 0.101 0.000 2.304 128 A HA 0.821 5.148 4.320 0.013 0.000 0.271 128 A C 1.131 178.650 177.584 -0.109 0.000 1.091 128 A CA 0.784 52.755 52.037 -0.111 0.000 0.812 128 A CB 0.652 19.482 19.000 -0.284 0.000 1.056 128 A HN 0.356 nan 8.150 nan 0.000 0.489 129 R N -0.715 119.659 120.500 -0.210 0.000 2.221 129 R HA 0.133 4.481 4.340 0.013 0.000 0.195 129 R C -0.412 175.779 176.300 -0.182 0.000 0.956 129 R CA 0.629 56.612 56.100 -0.195 0.000 1.064 129 R CB 0.218 30.368 30.300 -0.250 0.000 1.049 129 R HN 0.607 nan 8.270 nan 0.000 0.534 130 K N 0.574 120.790 120.400 -0.307 0.000 2.498 130 K HA 0.381 4.708 4.320 0.013 0.000 0.254 130 K C -1.377 175.139 176.600 -0.139 0.000 0.933 130 K CA -0.695 55.483 56.287 -0.182 0.000 0.806 130 K CB 2.798 35.130 32.500 -0.281 0.000 1.301 130 K HN -0.185 nan 8.250 nan 0.000 0.432 131 V N 1.390 121.285 119.914 -0.032 0.000 2.735 131 V HA 0.500 4.627 4.120 0.013 0.000 0.310 131 V C -0.692 175.400 176.094 -0.003 0.000 1.061 131 V CA -0.994 61.274 62.300 -0.053 0.000 0.913 131 V CB 2.367 34.183 31.823 -0.010 0.000 1.005 131 V HN 0.445 nan 8.190 nan 0.000 0.428 132 V N 5.298 125.196 119.914 -0.027 0.000 2.376 132 V HA 0.450 4.578 4.120 0.013 0.000 0.287 132 V C -0.130 175.973 176.094 0.016 0.000 1.015 132 V CA -0.362 61.932 62.300 -0.010 0.000 0.834 132 V CB 1.568 33.362 31.823 -0.047 0.000 1.001 132 V HN 0.694 nan 8.190 nan 0.000 0.428 133 I N 4.271 124.876 120.570 0.057 0.000 2.436 133 I HA 0.110 4.287 4.170 0.013 0.000 0.289 133 I C 1.149 177.334 176.117 0.114 0.000 1.083 133 I CA 0.214 61.573 61.300 0.099 0.000 1.372 133 I CB 1.310 39.379 38.000 0.115 0.000 1.408 133 I HN 0.725 nan 8.210 nan 0.000 0.516 134 S N 5.436 121.217 115.700 0.136 0.000 3.456 134 S HA 0.621 5.098 4.470 0.013 0.000 0.229 134 S C 0.107 174.890 174.600 0.305 0.000 1.416 134 S CA -0.262 58.083 58.200 0.240 0.000 1.197 134 S CB -0.308 63.017 63.200 0.208 0.000 1.201 134 S HN 0.810 nan 8.310 nan 0.000 0.479 135 A N 0.821 123.777 122.820 0.226 0.000 2.452 135 A HA 0.672 5.000 4.320 0.013 0.000 0.294 135 A C -3.372 174.263 177.584 0.084 0.000 1.010 135 A CA -1.379 50.716 52.037 0.096 0.000 0.613 135 A CB -0.249 18.775 19.000 0.041 0.000 1.363 135 A HN 0.328 nan 8.150 nan 0.000 0.463 136 P HA 0.451 nan 4.420 nan 0.000 0.268 136 P C -0.390 176.939 177.300 0.048 0.000 1.208 136 P CA 0.636 63.758 63.100 0.037 0.000 0.777 136 P CB 0.843 32.550 31.700 0.011 0.000 0.875 137 A N 1.489 124.338 122.820 0.048 0.000 2.469 137 A HA 0.737 5.065 4.320 0.013 0.000 0.299 137 A C -0.354 177.258 177.584 0.047 0.000 1.098 137 A CA -0.338 51.733 52.037 0.057 0.000 0.737 137 A CB 1.188 20.230 19.000 0.069 0.000 1.312 137 A HN 0.509 nan 8.150 nan 0.000 0.414 138 S N -0.673 115.059 115.700 0.053 0.000 2.726 138 S HA 0.814 5.291 4.470 0.013 0.000 0.308 138 S C 0.833 175.464 174.600 0.052 0.000 1.115 138 S CA 0.093 58.320 58.200 0.045 0.000 0.965 138 S CB 1.337 64.562 63.200 0.042 0.000 1.145 138 S HN 2.674 nan 8.310 nan 0.000 0.532 139 G N -0.461 108.366 108.800 0.045 0.000 2.241 139 G HA2 0.198 4.166 3.960 0.013 0.000 0.244 139 G HA3 0.198 4.166 3.960 0.013 0.000 0.244 139 G C 1.090 176.018 174.900 0.047 0.000 0.998 139 G CA 0.436 45.565 45.100 0.048 0.000 0.621 139 G HN 2.443 nan 8.290 nan 0.000 0.519 140 G N -0.912 107.914 108.800 0.043 0.000 2.141 140 G HA2 0.361 4.329 3.960 0.013 0.000 0.164 140 G HA3 0.361 4.329 3.960 0.013 0.000 0.164 140 G C 0.550 175.476 174.900 0.043 0.000 1.009 140 G CA 0.965 46.089 45.100 0.041 0.000 0.677 140 G HN 2.224 nan 8.290 nan 0.000 0.508 141 A N 0.023 122.869 122.820 0.044 0.000 2.462 141 A HA 0.642 4.970 4.320 0.013 0.000 0.243 141 A C 0.717 178.300 177.584 -0.001 0.000 1.076 141 A CA 0.557 52.619 52.037 0.042 0.000 0.773 141 A CB 0.468 19.502 19.000 0.057 0.000 1.010 141 A HN 0.872 nan 8.150 nan 0.000 0.493 142 K N 1.760 122.127 120.400 -0.055 0.000 2.447 142 K HA 0.207 4.535 4.320 0.013 0.000 0.281 142 K C -0.316 176.228 176.600 -0.093 0.000 1.031 142 K CA 0.735 56.921 56.287 -0.169 0.000 1.019 142 K CB -0.021 32.149 32.500 -0.550 0.000 0.918 142 K HN 0.583 nan 8.250 nan 0.000 0.476 143 T N 5.901 120.417 114.554 -0.063 0.000 2.767 143 T HA 0.460 4.818 4.350 0.013 0.000 0.288 143 T C -0.463 174.221 174.700 -0.027 0.000 0.963 143 T CA -0.581 61.505 62.100 -0.024 0.000 1.019 143 T CB 0.271 69.137 68.868 -0.003 0.000 0.923 143 T HN 0.412 nan 8.240 nan 0.000 0.468 144 L N 3.236 124.450 121.223 -0.016 0.000 2.385 144 L HA 0.660 5.008 4.340 0.013 0.000 0.273 144 L C -0.771 176.087 176.870 -0.019 0.000 0.990 144 L CA -1.124 53.709 54.840 -0.011 0.000 0.821 144 L CB 2.142 44.202 42.059 0.001 0.000 1.279 144 L HN 0.329 nan 8.230 nan 0.000 0.412 145 V N 4.002 123.905 119.914 -0.019 0.000 2.378 145 V HA 0.350 4.478 4.120 0.013 0.000 0.288 145 V C 0.357 176.420 176.094 -0.051 0.000 1.016 145 V CA -0.667 61.610 62.300 -0.038 0.000 0.840 145 V CB 1.617 33.422 31.823 -0.031 0.000 0.994 145 V HN 0.659 nan 8.190 nan 0.000 0.431 146 M N 3.404 122.923 119.600 -0.136 0.000 2.261 146 M HA 0.182 4.670 4.480 0.013 0.000 0.350 146 M C 1.491 177.720 176.300 -0.119 0.000 1.343 146 M CA 1.406 56.538 55.300 -0.280 0.000 1.003 146 M CB -0.697 31.680 32.600 -0.372 0.000 1.848 146 M HN 1.070 nan 8.290 nan 0.000 0.456 147 G N 2.622 111.449 108.800 0.045 0.000 2.199 147 G HA2 -0.208 3.760 3.960 0.013 0.000 0.254 147 G HA3 -0.208 3.760 3.960 0.013 0.000 0.254 147 G C 0.536 175.358 174.900 -0.130 0.000 0.982 147 G CA 0.355 45.475 45.100 0.034 0.000 0.632 147 G HN 0.552 nan 8.290 nan 0.000 0.529 148 V N 0.286 120.101 119.914 -0.165 0.000 2.996 148 V HA 0.253 4.381 4.120 0.013 0.000 0.235 148 V C 1.394 177.341 176.094 -0.245 0.000 1.205 148 V CA 1.691 63.712 62.300 -0.464 0.000 1.225 148 V CB 0.409 32.070 31.823 -0.270 0.000 0.995 148 V HN 0.748 nan 8.190 nan 0.000 0.484 149 N N 0.033 118.674 118.700 -0.099 0.000 2.261 149 N HA -0.005 4.743 4.740 0.013 0.000 0.241 149 N C 0.931 176.387 175.510 -0.090 0.000 1.374 149 N CA 0.508 53.520 53.050 -0.064 0.000 0.802 149 N CB -0.917 37.565 38.487 -0.009 0.000 1.339 149 N HN 0.674 nan 8.380 nan 0.000 0.498 150 H N -1.030 117.930 119.070 -0.184 0.000 2.518 150 H HA 0.088 4.651 4.556 0.013 0.000 0.289 150 H C 0.753 175.931 175.328 -0.250 0.000 1.051 150 H CA 1.462 57.345 56.048 -0.275 0.000 1.280 150 H CB -0.533 28.931 29.762 -0.497 0.000 1.380 150 H HN 0.372 nan 8.280 nan 0.000 0.566 151 H N 0.361 119.103 119.070 -0.546 0.000 2.563 151 H HA 0.023 4.587 4.556 0.013 0.000 0.272 151 H C 1.125 176.475 175.328 0.037 0.000 1.005 151 H CA 0.781 56.705 56.048 -0.205 0.000 1.171 151 H CB 0.227 29.833 29.762 -0.260 0.000 1.351 151 H HN 0.632 nan 8.280 nan 0.000 0.602 152 E N 0.131 120.408 120.200 0.129 0.000 2.502 152 E HA -0.088 4.270 4.350 0.013 0.000 0.194 152 E C -0.352 176.407 176.600 0.266 0.000 1.062 152 E CA -0.230 56.265 56.400 0.158 0.000 0.867 152 E CB 0.169 29.931 29.700 0.104 0.000 0.888 152 E HN 0.427 nan 8.360 nan 0.000 0.510 153 Y N 2.444 122.872 120.300 0.213 0.000 2.632 153 Y HA 0.008 4.566 4.550 0.013 0.000 0.329 153 Y C -0.133 175.916 175.900 0.248 0.000 1.174 153 Y CA -0.366 57.921 58.100 0.311 0.000 1.469 153 Y CB 0.262 38.894 38.460 0.287 0.000 1.242 153 Y HN -0.186 nan 8.280 nan 0.000 0.540 154 N N 8.646 127.051 118.700 -0.492 0.000 2.564 154 N HA 0.296 5.044 4.740 0.013 0.000 0.248 154 N C -2.314 172.583 175.510 -1.022 0.000 0.986 154 N CA -2.411 50.196 53.050 -0.740 0.000 0.921 154 N CB 1.731 39.771 38.487 -0.746 0.000 1.136 154 N HN 0.357 nan 8.380 nan 0.000 0.509 155 P HA -0.175 nan 4.420 nan 0.000 0.218 155 P C 0.983 178.108 177.300 -0.291 0.000 1.152 155 P CA 1.579 64.391 63.100 -0.480 0.000 0.857 155 P CB 0.318 31.921 31.700 -0.161 0.000 0.787 156 S N -2.508 113.023 115.700 -0.281 0.000 2.501 156 S HA 0.057 4.534 4.470 0.013 0.000 0.220 156 S C 1.787 176.265 174.600 -0.204 0.000 0.997 156 S CA 0.451 58.577 58.200 -0.123 0.000 0.919 156 S CB -0.317 62.830 63.200 -0.088 0.000 0.778 156 S HN 0.012 nan 8.310 nan 0.000 0.523 157 E N 1.144 121.049 120.200 -0.492 0.000 2.330 157 E HA 0.209 4.567 4.350 0.013 0.000 0.200 157 E C -0.372 175.874 176.600 -0.589 0.000 0.922 157 E CA 0.400 56.499 56.400 -0.502 0.000 0.935 157 E CB 0.258 29.590 29.700 -0.614 0.000 0.917 157 E HN 0.751 nan 8.360 nan 0.000 0.491 158 H N -0.555 118.196 119.070 -0.531 0.000 2.661 158 H HA 0.289 4.852 4.556 0.013 0.000 0.290 158 H C -0.182 174.949 175.328 -0.328 0.000 1.082 158 H CA -0.210 55.648 56.048 -0.317 0.000 1.234 158 H CB 0.884 30.616 29.762 -0.050 0.000 1.387 158 H HN 0.182 nan 8.280 nan 0.000 0.476 159 H N 1.117 120.315 119.070 0.213 0.000 2.681 159 H HA 0.201 4.764 4.556 0.013 0.000 0.268 159 H C -0.025 175.374 175.328 0.119 0.000 0.967 159 H CA 0.011 56.145 56.048 0.143 0.000 1.233 159 H CB 1.062 30.862 29.762 0.063 0.000 1.445 159 H HN 0.252 nan 8.280 nan 0.000 0.494 160 V N 2.846 122.883 119.914 0.205 0.000 2.409 160 V HA 0.376 4.503 4.120 0.013 0.000 0.290 160 V C -0.449 175.715 176.094 0.116 0.000 1.017 160 V CA -0.773 61.613 62.300 0.144 0.000 0.841 160 V CB 1.572 33.479 31.823 0.139 0.000 1.003 160 V HN 0.207 nan 8.190 nan 0.000 0.426 161 V N 2.061 122.028 119.914 0.088 0.000 3.126 161 V HA 0.932 5.060 4.120 0.013 0.000 0.314 161 V C -0.366 175.754 176.094 0.042 0.000 1.138 161 V CA -0.696 61.636 62.300 0.053 0.000 1.034 161 V CB 2.294 34.145 31.823 0.047 0.000 1.075 161 V HN 0.719 nan 8.190 nan 0.000 0.442 162 S N 0.490 116.208 115.700 0.030 0.000 2.500 162 S HA 0.467 4.944 4.470 0.013 0.000 0.301 162 S C 0.080 174.702 174.600 0.036 0.000 1.092 162 S CA -0.427 57.801 58.200 0.047 0.000 1.030 162 S CB 1.369 64.603 63.200 0.057 0.000 1.031 162 S HN 1.004 nan 8.310 nan 0.000 0.483 163 N N 3.162 121.897 118.700 0.058 0.000 2.313 163 N HA 0.419 5.167 4.740 0.013 0.000 0.207 163 N C 0.522 176.133 175.510 0.167 0.000 1.141 163 N CA 0.786 53.857 53.050 0.035 0.000 0.830 163 N CB -0.238 38.190 38.487 -0.098 0.000 1.008 163 N HN 1.019 nan 8.380 nan 0.000 0.481 164 A N -0.809 122.101 122.820 0.150 0.000 6.226 164 A HA -0.167 4.161 4.320 0.013 0.000 0.254 164 A C 0.295 177.984 177.584 0.174 0.000 2.160 164 A CA 0.582 52.699 52.037 0.133 0.000 0.705 164 A CB -2.038 17.016 19.000 0.091 0.000 1.036 164 A HN 0.791 nan 8.150 nan 0.000 0.366 165 S N -1.400 114.324 115.700 0.041 0.000 2.690 165 S HA 0.505 4.983 4.470 0.013 0.000 0.291 165 S C 1.455 175.957 174.600 -0.164 0.000 1.138 165 S CA 0.115 58.221 58.200 -0.156 0.000 1.013 165 S CB 0.942 64.079 63.200 -0.105 0.000 1.053 165 S HN 2.389 nan 8.310 nan 0.000 0.539 166 C N -0.012 119.063 119.300 -0.376 0.000 2.413 166 C HA -0.036 4.431 4.460 0.013 0.000 0.277 166 C C 2.416 177.414 174.990 0.013 0.000 1.265 166 C CA 1.210 60.194 59.018 -0.055 0.000 1.752 166 C CB -2.289 25.476 27.740 0.041 0.000 1.998 166 C HN 0.897 nan 8.230 nan 0.000 0.489 167 T N 1.152 115.702 114.554 -0.007 0.000 2.812 167 T HA -0.090 4.268 4.350 0.013 0.000 0.264 167 T C 1.901 176.463 174.700 -0.229 0.000 1.042 167 T CA 2.207 64.187 62.100 -0.200 0.000 1.140 167 T CB -0.594 68.291 68.868 0.028 0.000 0.870 167 T HN 0.685 nan 8.240 nan 0.000 0.445 168 T N 2.472 116.965 114.554 -0.101 0.000 2.788 168 T HA -0.073 4.284 4.350 0.013 0.000 0.268 168 T C 1.896 176.550 174.700 -0.077 0.000 1.044 168 T CA 0.760 62.815 62.100 -0.074 0.000 1.139 168 T CB -0.305 68.548 68.868 -0.024 0.000 0.867 168 T HN 0.345 nan 8.240 nan 0.000 0.454 169 N N 0.307 118.983 118.700 -0.041 0.000 2.520 169 N HA -0.053 4.695 4.740 0.013 0.000 0.185 169 N C 1.883 177.339 175.510 -0.089 0.000 1.068 169 N CA 0.473 53.515 53.050 -0.012 0.000 0.911 169 N CB -0.166 38.390 38.487 0.114 0.000 0.961 169 N HN 0.407 nan 8.380 nan 0.000 0.446 170 C N -0.263 118.894 119.300 -0.239 0.000 2.520 170 C HA 0.236 4.704 4.460 0.013 0.000 0.291 170 C C 2.546 177.406 174.990 -0.218 0.000 1.364 170 C CA -0.277 58.545 59.018 -0.327 0.000 1.781 170 C CB -0.987 26.220 27.740 -0.887 0.000 2.171 170 C HN 0.333 nan 8.230 nan 0.000 0.516 171 L N 1.322 122.417 121.223 -0.213 0.000 2.023 171 L HA 0.048 4.395 4.340 0.013 0.000 0.205 171 L C 2.931 179.744 176.870 -0.096 0.000 1.073 171 L CA 1.862 56.617 54.840 -0.141 0.000 0.745 171 L CB -0.886 41.099 42.059 -0.123 0.000 0.900 171 L HN 0.437 nan 8.230 nan 0.000 0.435 172 A N 0.803 123.579 122.820 -0.073 0.000 1.915 172 A HA -0.221 4.107 4.320 0.013 0.000 0.220 172 A C -0.204 177.377 177.584 -0.004 0.000 1.198 172 A CA 2.317 54.334 52.037 -0.033 0.000 0.647 172 A CB -2.078 16.905 19.000 -0.028 0.000 0.825 172 A HN 0.377 nan 8.150 nan 0.000 0.456 173 P HA -0.142 nan 4.420 nan 0.000 0.218 173 P C 1.312 178.618 177.300 0.010 0.000 1.148 173 P CA 0.925 64.028 63.100 0.005 0.000 0.822 173 P CB -0.053 31.635 31.700 -0.020 0.000 0.784 174 I N -1.336 119.203 120.570 -0.051 0.000 2.233 174 I HA -0.131 4.047 4.170 0.013 0.000 0.243 174 I C 2.239 178.274 176.117 -0.137 0.000 1.093 174 I CA 1.413 62.644 61.300 -0.115 0.000 1.380 174 I CB -1.475 36.438 38.000 -0.145 0.000 1.067 174 I HN -0.129 nan 8.210 nan 0.000 0.413 175 V N 0.818 120.660 119.914 -0.119 0.000 2.343 175 V HA -0.287 3.841 4.120 0.013 0.000 0.247 175 V C 2.624 178.695 176.094 -0.039 0.000 1.051 175 V CA 1.879 64.098 62.300 -0.135 0.000 1.036 175 V CB -1.120 30.641 31.823 -0.103 0.000 0.654 175 V HN 0.496 nan 8.190 nan 0.000 0.451 176 H N -0.085 118.955 119.070 -0.050 0.000 2.422 176 H HA -0.126 4.437 4.556 0.013 0.000 0.298 176 H C 2.206 177.567 175.328 0.055 0.000 1.098 176 H CA 2.024 58.078 56.048 0.009 0.000 1.315 176 H CB 0.227 30.011 29.762 0.036 0.000 1.382 176 H HN 0.305 nan 8.280 nan 0.000 0.523 177 V N 1.176 121.130 119.914 0.067 0.000 2.453 177 V HA -0.219 3.909 4.120 0.013 0.000 0.247 177 V C 2.917 179.037 176.094 0.043 0.000 1.048 177 V CA 1.171 63.520 62.300 0.081 0.000 1.049 177 V CB -0.436 31.404 31.823 0.028 0.000 0.672 177 V HN 0.316 nan 8.190 nan 0.000 0.457 178 L N -0.466 120.736 121.223 -0.036 0.000 2.093 178 L HA -0.117 4.231 4.340 0.013 0.000 0.208 178 L C 2.365 179.283 176.870 0.080 0.000 1.085 178 L CA 1.054 55.908 54.840 0.024 0.000 0.755 178 L CB -0.592 41.341 42.059 -0.209 0.000 0.904 178 L HN 0.201 nan 8.230 nan 0.000 0.435 179 V N -0.289 119.607 119.914 -0.031 0.000 2.719 179 V HA -0.193 3.935 4.120 0.013 0.000 0.252 179 V C 2.409 178.447 176.094 -0.092 0.000 1.065 179 V CA 1.419 63.691 62.300 -0.047 0.000 1.086 179 V CB -0.314 31.469 31.823 -0.067 0.000 0.700 179 V HN 0.394 nan 8.190 nan 0.000 0.467 180 K N -0.057 120.248 120.400 -0.158 0.000 2.186 180 K HA -0.070 4.258 4.320 0.013 0.000 0.202 180 K C 1.924 178.455 176.600 -0.114 0.000 1.052 180 K CA 0.819 56.985 56.287 -0.203 0.000 0.965 180 K CB 0.126 32.408 32.500 -0.362 0.000 0.746 180 K HN 0.306 nan 8.250 nan 0.000 0.457 181 E N -0.554 119.640 120.200 -0.009 0.000 2.435 181 E HA 0.010 4.367 4.350 0.013 0.000 0.195 181 E C 0.967 177.455 176.600 -0.186 0.000 1.029 181 E CA 0.892 57.283 56.400 -0.016 0.000 0.865 181 E CB 0.773 30.600 29.700 0.212 0.000 0.833 181 E HN 0.591 nan 8.360 nan 0.000 0.510 182 G N 0.569 109.293 108.800 -0.126 0.000 2.176 182 G HA2 -0.286 3.682 3.960 0.013 0.000 0.232 182 G HA3 -0.286 3.682 3.960 0.013 0.000 0.232 182 G C 0.780 175.572 174.900 -0.180 0.000 0.986 182 G CA 0.197 45.193 45.100 -0.175 0.000 0.643 182 G HN 0.260 nan 8.290 nan 0.000 0.522 183 F N 1.394 121.342 119.950 -0.003 0.000 2.186 183 F HA 0.349 4.884 4.527 0.013 0.000 0.299 183 F C 2.191 178.037 175.800 0.076 0.000 1.090 183 F CA 2.101 60.129 58.000 0.046 0.000 1.307 183 F CB -0.415 38.613 39.000 0.048 0.000 1.019 183 F HN 0.988 nan 8.300 nan 0.000 0.489 184 G N 0.181 109.104 108.800 0.205 0.000 2.880 184 G HA2 -0.099 3.869 3.960 0.013 0.000 0.617 184 G HA3 -0.099 3.869 3.960 0.013 0.000 0.617 184 G C -1.173 173.829 174.900 0.171 0.000 1.493 184 G CA -0.556 44.622 45.100 0.130 0.000 0.916 184 G HN 0.215 nan 8.290 nan 0.000 0.553 185 V N 1.393 121.376 119.914 0.115 0.000 2.525 185 V HA 0.469 4.597 4.120 0.013 0.000 0.299 185 V C 1.058 177.235 176.094 0.138 0.000 1.034 185 V CA 0.369 62.758 62.300 0.148 0.000 0.863 185 V CB 1.384 33.224 31.823 0.029 0.000 0.999 185 V HN 1.057 nan 8.190 nan 0.000 0.423 186 Q N 3.123 123.030 119.800 0.179 0.000 2.084 186 Q HA 0.103 4.450 4.340 0.013 0.000 0.194 186 Q C 0.623 176.688 176.000 0.108 0.000 0.969 186 Q CA 1.511 57.388 55.803 0.124 0.000 0.829 186 Q CB 0.662 29.472 28.738 0.121 0.000 0.904 186 Q HN 0.916 nan 8.270 nan 0.000 0.464 187 T N -2.952 111.683 114.554 0.135 0.000 2.889 187 T HA 0.749 5.106 4.350 0.013 0.000 0.315 187 T C -0.521 174.264 174.700 0.142 0.000 1.291 187 T CA -0.457 61.709 62.100 0.110 0.000 1.028 187 T CB 1.823 70.745 68.868 0.090 0.000 1.235 187 T HN 0.270 nan 8.240 nan 0.000 0.491 188 G N 0.640 109.503 108.800 0.105 0.000 2.718 188 G HA2 0.656 4.623 3.960 0.013 0.000 0.295 188 G HA3 0.656 4.623 3.960 0.013 0.000 0.295 188 G C -1.977 172.961 174.900 0.064 0.000 1.421 188 G CA -0.952 44.216 45.100 0.114 0.000 0.902 188 G HN 0.883 nan 8.290 nan 0.000 0.501 189 L N 1.170 122.425 121.223 0.054 0.000 2.410 189 L HA 0.671 5.018 4.340 0.013 0.000 0.270 189 L C -0.213 176.676 176.870 0.031 0.000 0.983 189 L CA -0.909 53.953 54.840 0.037 0.000 0.822 189 L CB 2.311 44.395 42.059 0.041 0.000 1.285 189 L HN 0.811 nan 8.230 nan 0.000 0.409 190 M N 1.433 121.046 119.600 0.022 0.000 2.535 190 M HA 0.744 5.231 4.480 0.013 0.000 0.314 190 M C -1.063 175.256 176.300 0.032 0.000 1.153 190 M CA -0.058 55.254 55.300 0.019 0.000 0.924 190 M CB 2.330 34.928 32.600 -0.003 0.000 1.710 190 M HN 0.283 nan 8.290 nan 0.000 0.451 191 T N 1.323 115.910 114.554 0.055 0.000 2.886 191 T HA 0.571 4.929 4.350 0.013 0.000 0.292 191 T C -1.172 173.592 174.700 0.106 0.000 1.012 191 T CA -0.580 61.583 62.100 0.105 0.000 0.982 191 T CB 1.782 70.770 68.868 0.199 0.000 1.018 191 T HN 0.807 nan 8.240 nan 0.000 0.451 192 T N 3.220 117.856 114.554 0.135 0.000 2.791 192 T HA 0.539 4.896 4.350 0.013 0.000 0.288 192 T C -0.498 174.326 174.700 0.208 0.000 0.999 192 T CA -0.637 61.561 62.100 0.163 0.000 0.952 192 T CB -0.092 68.917 68.868 0.234 0.000 0.938 192 T HN 0.308 nan 8.240 nan 0.000 0.444 193 I N 6.691 127.335 120.570 0.124 0.000 2.329 193 I HA 0.260 4.438 4.170 0.013 0.000 0.295 193 I C 0.654 176.817 176.117 0.077 0.000 1.109 193 I CA -0.131 61.238 61.300 0.115 0.000 1.297 193 I CB -0.084 37.911 38.000 -0.009 0.000 1.433 193 I HN 0.568 nan 8.210 nan 0.000 0.509 194 H N 5.030 124.130 119.070 0.049 0.000 2.457 194 H HA 0.446 5.009 4.556 0.013 0.000 0.335 194 H C -0.240 175.076 175.328 -0.020 0.000 1.115 194 H CA -0.430 55.618 56.048 -0.000 0.000 1.219 194 H CB 1.554 31.340 29.762 0.039 0.000 1.471 194 H HN 0.452 nan 8.280 nan 0.000 0.491 195 S N 3.520 119.184 115.700 -0.061 0.000 2.579 195 S HA 0.043 4.521 4.470 0.013 0.000 0.275 195 S C -0.366 174.303 174.600 0.116 0.000 1.345 195 S CA -0.439 57.702 58.200 -0.099 0.000 1.031 195 S CB 0.034 63.080 63.200 -0.256 0.000 0.892 195 S HN 0.467 nan 8.310 nan 0.000 0.529 196 Y N 0.439 120.821 120.300 0.136 0.000 2.385 196 Y HA 0.523 5.081 4.550 0.012 0.000 0.346 196 Y C 0.862 176.831 175.900 0.114 0.000 1.270 196 Y CA -0.877 57.292 58.100 0.115 0.000 1.472 196 Y CB -0.533 37.971 38.460 0.074 0.000 1.354 196 Y HN 0.640 nan 8.280 nan 0.000 0.611 197 T N -2.848 111.911 114.554 0.341 0.000 2.742 197 T HA 0.679 5.036 4.350 0.013 0.000 0.282 197 T C 0.905 175.713 174.700 0.180 0.000 1.025 197 T CA -0.613 61.627 62.100 0.233 0.000 1.020 197 T CB 1.143 70.098 68.868 0.145 0.000 1.317 197 T HN 0.885 nan 8.240 nan 0.000 0.538 198 A N 0.443 123.339 122.820 0.127 0.000 2.067 198 A HA 0.055 4.383 4.320 0.013 0.000 0.219 198 A C 2.300 179.920 177.584 0.060 0.000 1.158 198 A CA 1.994 54.085 52.037 0.090 0.000 0.661 198 A CB -1.604 17.443 19.000 0.077 0.000 0.801 198 A HN 1.101 nan 8.150 nan 0.000 0.452 199 T N -2.565 112.021 114.554 0.053 0.000 3.067 199 T HA 0.070 4.428 4.350 0.013 0.000 0.261 199 T C 0.954 175.673 174.700 0.030 0.000 1.110 199 T CA 0.357 62.477 62.100 0.033 0.000 1.113 199 T CB -0.187 68.694 68.868 0.021 0.000 0.917 199 T HN 0.576 nan 8.240 nan 0.000 0.499 200 Q N 0.656 120.480 119.800 0.040 0.000 2.316 200 Q HA 0.537 4.885 4.340 0.013 0.000 0.215 200 Q C -0.828 175.166 176.000 -0.010 0.000 1.020 200 Q CA -0.525 55.291 55.803 0.022 0.000 0.970 200 Q CB 0.618 29.381 28.738 0.042 0.000 1.187 200 Q HN 0.108 nan 8.270 nan 0.000 0.546 201 K N -0.407 119.975 120.400 -0.031 0.000 2.318 201 K HA 0.193 4.521 4.320 0.013 0.000 0.249 201 K C 0.593 177.142 176.600 -0.086 0.000 0.942 201 K CA -0.250 56.010 56.287 -0.046 0.000 0.808 201 K CB 1.559 34.043 32.500 -0.027 0.000 1.189 201 K HN 0.686 nan 8.250 nan 0.000 0.428 202 T N -2.065 112.437 114.554 -0.086 0.000 2.777 202 T HA -0.033 4.325 4.350 0.013 0.000 0.266 202 T C 1.000 175.656 174.700 -0.072 0.000 1.040 202 T CA 1.038 63.076 62.100 -0.103 0.000 1.141 202 T CB -0.394 68.429 68.868 -0.075 0.000 0.868 202 T HN 0.335 nan 8.240 nan 0.000 0.444 203 V N -1.448 118.437 119.914 -0.048 0.000 3.046 203 V HA 0.578 4.706 4.120 0.013 0.000 0.316 203 V C -1.307 174.769 176.094 -0.029 0.000 1.104 203 V CA -1.563 60.716 62.300 -0.035 0.000 1.006 203 V CB 1.599 33.405 31.823 -0.028 0.000 1.058 203 V HN -0.000 nan 8.190 nan 0.000 0.440 204 D N 2.031 122.417 120.400 -0.024 0.000 2.502 204 D HA 0.485 5.133 4.640 0.013 0.000 0.249 204 D C 0.359 176.639 176.300 -0.032 0.000 1.188 204 D CA 1.543 55.529 54.000 -0.024 0.000 0.890 204 D CB 0.798 41.584 40.800 -0.024 0.000 1.140 204 D HN 1.129 nan 8.370 nan 0.000 0.505 205 G N 0.348 109.129 108.800 -0.033 0.000 2.725 205 G HA2 0.458 4.425 3.960 0.013 0.000 0.288 205 G HA3 0.458 4.425 3.960 0.013 0.000 0.288 205 G C -0.789 174.081 174.900 -0.050 0.000 1.399 205 G CA -0.645 44.431 45.100 -0.039 0.000 0.859 205 G HN 0.307 nan 8.290 nan 0.000 0.479 206 V N 0.726 120.606 119.914 -0.056 0.000 2.585 206 V HA 0.456 4.584 4.120 0.013 0.000 0.296 206 V C 0.627 176.701 176.094 -0.034 0.000 1.035 206 V CA 0.552 62.810 62.300 -0.070 0.000 1.084 206 V CB 1.162 32.947 31.823 -0.064 0.000 0.953 206 V HN 0.769 nan 8.190 nan 0.000 0.483 207 S N 3.492 119.177 115.700 -0.026 0.000 2.413 207 S HA 0.179 4.657 4.470 0.013 0.000 0.170 207 S C 0.521 175.192 174.600 0.118 0.000 1.294 207 S CA -0.068 58.157 58.200 0.042 0.000 1.201 207 S CB 1.055 64.290 63.200 0.059 0.000 1.328 207 S HN 0.792 nan 8.310 nan 0.000 0.418 208 V N 1.904 121.882 119.914 0.106 0.000 2.594 208 V HA 0.028 4.156 4.120 0.013 0.000 0.253 208 V C 1.952 178.210 176.094 0.273 0.000 1.069 208 V CA 1.179 63.603 62.300 0.208 0.000 1.082 208 V CB -0.565 31.334 31.823 0.126 0.000 0.680 208 V HN 0.563 nan 8.190 nan 0.000 0.469 209 K N 0.692 121.189 120.400 0.162 0.000 2.400 209 K HA 0.175 4.503 4.320 0.013 0.000 0.194 209 K C 0.170 176.821 176.600 0.084 0.000 1.033 209 K CA 0.876 57.223 56.287 0.100 0.000 1.021 209 K CB -0.048 32.484 32.500 0.053 0.000 0.808 209 K HN 0.739 nan 8.250 nan 0.000 0.505 210 D N -0.987 119.509 120.400 0.161 0.000 2.362 210 D HA 0.067 4.714 4.640 0.013 0.000 0.232 210 D C 0.192 176.647 176.300 0.259 0.000 1.329 210 D CA -0.379 53.696 54.000 0.124 0.000 0.944 210 D CB -0.019 40.813 40.800 0.054 0.000 1.471 210 D HN -0.237 nan 8.370 nan 0.000 0.533 211 W N 2.542 123.837 121.300 -0.008 0.000 2.318 211 W HA -0.075 4.589 4.660 0.006 0.000 0.313 211 W C 2.042 178.559 176.519 -0.002 0.000 1.221 211 W CA 0.723 58.065 57.345 -0.004 0.000 1.266 211 W CB -0.712 28.746 29.460 -0.002 0.000 1.150 211 W HN 0.440 nan 8.180 nan 0.000 0.496 212 R N -0.600 120.038 120.500 0.229 0.000 2.091 212 R HA -0.103 4.245 4.340 0.013 0.000 0.238 212 R C 2.396 178.754 176.300 0.097 0.000 1.136 212 R CA 1.507 57.686 56.100 0.133 0.000 0.959 212 R CB -1.334 29.016 30.300 0.083 0.000 0.856 212 R HN 0.261 nan 8.270 nan 0.000 0.437 213 G N 0.007 108.860 108.800 0.087 0.000 2.586 213 G HA2 -0.146 3.822 3.960 0.013 0.000 0.215 213 G HA3 -0.146 3.822 3.960 0.013 0.000 0.215 213 G C 1.164 176.096 174.900 0.053 0.000 1.128 213 G CA 0.679 45.815 45.100 0.061 0.000 0.774 213 G HN 0.459 nan 8.290 nan 0.000 0.543 214 G N -0.315 108.521 108.800 0.061 0.000 3.088 214 G HA2 0.141 4.109 3.960 0.013 0.000 0.217 214 G HA3 0.141 4.109 3.960 0.013 0.000 0.217 214 G C 0.872 175.779 174.900 0.013 0.000 1.159 214 G CA -0.516 44.601 45.100 0.028 0.000 0.760 214 G HN 0.143 nan 8.290 nan 0.000 0.550 215 R N 0.580 121.097 120.500 0.027 0.000 2.560 215 R HA 0.456 4.804 4.340 0.013 0.000 0.270 215 R C 0.416 176.718 176.300 0.003 0.000 1.074 215 R CA -0.479 55.632 56.100 0.018 0.000 1.140 215 R CB 0.369 30.692 30.300 0.038 0.000 1.073 215 R HN 0.064 nan 8.270 nan 0.000 0.527 216 A N 1.652 124.467 122.820 -0.007 0.000 2.550 216 A HA 0.130 4.457 4.320 0.013 0.000 0.263 216 A C 1.402 178.967 177.584 -0.032 0.000 1.065 216 A CA 0.817 52.837 52.037 -0.029 0.000 0.786 216 A CB -0.275 18.713 19.000 -0.020 0.000 0.985 216 A HN 0.834 nan 8.150 nan 0.000 0.518 217 A N 3.500 126.267 122.820 -0.089 0.000 1.873 217 A HA 0.169 4.497 4.320 0.013 0.000 0.215 217 A C 2.185 179.725 177.584 -0.072 0.000 1.186 217 A CA 1.809 53.785 52.037 -0.101 0.000 0.616 217 A CB -0.604 18.242 19.000 -0.256 0.000 0.823 217 A HN 1.776 nan 8.150 nan 0.000 0.442 218 A N -0.474 122.236 122.820 -0.183 0.000 2.235 218 A HA 0.339 4.667 4.320 0.013 0.000 0.208 218 A C 1.169 178.792 177.584 0.064 0.000 1.172 218 A CA 1.166 53.199 52.037 -0.008 0.000 0.786 218 A CB -0.579 18.381 19.000 -0.066 0.000 0.804 218 A HN 1.147 nan 8.150 nan 0.000 0.479 219 V N -3.914 116.024 119.914 0.041 0.000 3.070 219 V HA 0.426 4.554 4.120 0.013 0.000 0.355 219 V C -0.695 175.430 176.094 0.053 0.000 1.400 219 V CA -0.801 61.526 62.300 0.046 0.000 1.170 219 V CB -0.803 31.034 31.823 0.024 0.000 1.169 219 V HN 0.289 nan 8.190 nan 0.000 0.554 220 N N 0.485 119.229 118.700 0.073 0.000 2.396 220 N HA 0.607 5.355 4.740 0.013 0.000 0.275 220 N C -1.455 174.119 175.510 0.107 0.000 1.218 220 N CA -0.440 52.656 53.050 0.078 0.000 0.812 220 N CB 2.936 41.464 38.487 0.068 0.000 1.592 220 N HN 0.173 nan 8.380 nan 0.000 0.480 221 I N 2.213 122.847 120.570 0.107 0.000 2.304 221 I HA 0.380 4.558 4.170 0.013 0.000 0.291 221 I C -0.145 176.076 176.117 0.172 0.000 1.018 221 I CA -0.346 61.039 61.300 0.141 0.000 1.260 221 I CB 0.694 38.757 38.000 0.106 0.000 1.390 221 I HN 0.268 nan 8.210 nan 0.000 0.475 222 I N 8.787 129.468 120.570 0.185 0.000 2.405 222 I HA 0.318 4.496 4.170 0.013 0.000 0.280 222 I C -2.320 173.866 176.117 0.115 0.000 1.027 222 I CA -2.014 59.372 61.300 0.143 0.000 1.161 222 I CB 1.138 39.201 38.000 0.104 0.000 1.300 222 I HN 0.207 nan 8.210 nan 0.000 0.463 223 P HA 0.043 nan 4.420 nan 0.000 0.268 223 P C -0.439 176.771 177.300 -0.150 0.000 1.208 223 P CA 0.124 63.143 63.100 -0.135 0.000 0.777 223 P CB 0.722 32.388 31.700 -0.056 0.000 0.875 224 S N 0.041 115.587 115.700 -0.258 0.000 2.542 224 S HA 0.475 4.952 4.470 0.013 0.000 0.276 224 S C -0.683 173.805 174.600 -0.187 0.000 1.148 224 S CA -0.596 57.502 58.200 -0.169 0.000 0.886 224 S CB 0.462 63.586 63.200 -0.127 0.000 1.109 224 S HN 0.515 nan 8.310 nan 0.000 0.458 225 T N 1.057 115.531 114.554 -0.134 0.000 2.788 225 T HA 0.700 5.058 4.350 0.013 0.000 0.287 225 T C 0.263 174.902 174.700 -0.102 0.000 1.007 225 T CA -0.283 61.748 62.100 -0.115 0.000 1.005 225 T CB 1.366 70.180 68.868 -0.089 0.000 1.012 225 T HN 0.807 nan 8.240 nan 0.000 0.530 226 T N -1.451 113.053 114.554 -0.082 0.000 2.840 226 T HA 0.581 4.939 4.350 0.013 0.000 0.317 226 T C 0.618 175.289 174.700 -0.049 0.000 1.401 226 T CA -0.113 61.946 62.100 -0.068 0.000 1.028 226 T CB 1.137 69.964 68.868 -0.069 0.000 1.317 226 T HN 0.946 nan 8.240 nan 0.000 0.495 227 G N 0.518 109.294 108.800 -0.040 0.000 3.192 227 G HA2 0.458 4.425 3.960 0.013 0.000 0.239 227 G HA3 0.458 4.425 3.960 0.013 0.000 0.239 227 G C 1.488 176.373 174.900 -0.025 0.000 1.084 227 G CA 0.761 45.843 45.100 -0.029 0.000 0.784 227 G HN 0.999 nan 8.290 nan 0.000 0.540 228 A N 1.344 124.147 122.820 -0.029 0.000 1.917 228 A HA 0.131 4.458 4.320 0.013 0.000 0.219 228 A C 2.710 180.276 177.584 -0.030 0.000 1.182 228 A CA 2.410 54.429 52.037 -0.029 0.000 0.633 228 A CB -0.582 18.399 19.000 -0.031 0.000 0.819 228 A HN 0.728 nan 8.150 nan 0.000 0.448 229 A N -0.705 122.098 122.820 -0.028 0.000 1.897 229 A HA -0.068 4.259 4.320 0.013 0.000 0.215 229 A C 2.086 179.660 177.584 -0.017 0.000 1.181 229 A CA 1.857 53.879 52.037 -0.025 0.000 0.620 229 A CB -0.358 18.630 19.000 -0.020 0.000 0.821 229 A HN 0.476 nan 8.150 nan 0.000 0.443 230 K N 0.011 120.403 120.400 -0.014 0.000 2.097 230 K HA -0.001 4.326 4.320 0.013 0.000 0.206 230 K C 2.120 178.717 176.600 -0.006 0.000 1.049 230 K CA 1.189 57.471 56.287 -0.008 0.000 0.933 230 K CB -0.352 32.143 32.500 -0.008 0.000 0.717 230 K HN 0.424 nan 8.250 nan 0.000 0.442 231 A N 0.564 123.379 122.820 -0.009 0.000 2.024 231 A HA -0.135 4.193 4.320 0.013 0.000 0.220 231 A C 2.184 179.765 177.584 -0.004 0.000 1.164 231 A CA 1.399 53.433 52.037 -0.005 0.000 0.643 231 A CB -0.646 18.350 19.000 -0.005 0.000 0.806 231 A HN 0.098 nan 8.150 nan 0.000 0.451 232 V N -0.184 119.724 119.914 -0.010 0.000 2.688 232 V HA -0.195 3.933 4.120 0.013 0.000 0.256 232 V C 2.616 178.711 176.094 0.002 0.000 1.084 232 V CA 1.719 64.014 62.300 -0.008 0.000 1.103 232 V CB -1.150 30.661 31.823 -0.019 0.000 0.688 232 V HN 0.640 nan 8.190 nan 0.000 0.480 233 G N -1.024 107.777 108.800 0.002 0.000 2.484 233 G HA2 -0.175 3.793 3.960 0.013 0.000 0.218 233 G HA3 -0.175 3.793 3.960 0.013 0.000 0.218 233 G C 1.525 176.431 174.900 0.010 0.000 1.130 233 G CA 0.465 45.569 45.100 0.007 0.000 0.784 233 G HN 0.461 nan 8.290 nan 0.000 0.543 234 M N -0.071 119.534 119.600 0.008 0.000 2.388 234 M HA 0.078 4.565 4.480 0.013 0.000 0.265 234 M C 2.257 178.563 176.300 0.010 0.000 1.088 234 M CA 0.596 55.901 55.300 0.008 0.000 1.134 234 M CB 0.346 32.950 32.600 0.005 0.000 1.384 234 M HN 0.083 nan 8.290 nan 0.000 0.447 235 V N -0.062 119.859 119.914 0.011 0.000 3.174 235 V HA 0.071 4.198 4.120 0.013 0.000 0.254 235 V C 0.945 177.061 176.094 0.036 0.000 1.120 235 V CA 0.916 63.226 62.300 0.016 0.000 1.114 235 V CB 0.124 31.951 31.823 0.007 0.000 0.756 235 V HN 0.333 nan 8.190 nan 0.000 0.467 236 I N 0.350 120.941 120.570 0.036 0.000 2.714 236 I HA 0.244 4.421 4.170 0.013 0.000 0.276 236 I C -2.086 174.048 176.117 0.028 0.000 1.196 236 I CA -1.459 59.870 61.300 0.048 0.000 1.068 236 I CB 1.884 39.919 38.000 0.059 0.000 1.291 236 I HN 0.041 nan 8.210 nan 0.000 0.530 237 P HA -0.228 nan 4.420 nan 0.000 0.217 237 P C 1.630 178.940 177.300 0.016 0.000 1.148 237 P CA 1.484 64.596 63.100 0.019 0.000 0.834 237 P CB 0.141 31.853 31.700 0.019 0.000 0.783 238 S N -1.981 113.729 115.700 0.016 0.000 2.537 238 S HA -0.101 4.377 4.470 0.013 0.000 0.240 238 S C 1.531 176.140 174.600 0.015 0.000 0.981 238 S CA 1.520 59.728 58.200 0.013 0.000 0.948 238 S CB -1.602 61.603 63.200 0.009 0.000 0.759 238 S HN 0.327 nan 8.310 nan 0.000 0.531 239 T N -2.523 112.039 114.554 0.014 0.000 3.044 239 T HA 0.277 4.635 4.350 0.013 0.000 0.260 239 T C 0.312 175.020 174.700 0.013 0.000 1.019 239 T CA -0.511 61.596 62.100 0.012 0.000 0.921 239 T CB -0.302 68.568 68.868 0.003 0.000 1.053 239 T HN 0.345 nan 8.240 nan 0.000 0.533 240 Q N 0.903 120.711 119.800 0.013 0.000 2.283 240 Q HA 0.367 4.715 4.340 0.013 0.000 0.301 240 Q C 1.428 177.436 176.000 0.014 0.000 1.063 240 Q CA 1.338 57.148 55.803 0.012 0.000 0.952 240 Q CB 0.023 28.768 28.738 0.013 0.000 1.166 240 Q HN 0.688 nan 8.270 nan 0.000 0.381 241 G N 3.077 111.884 108.800 0.012 0.000 2.189 241 G HA2 -0.344 3.623 3.960 0.013 0.000 0.267 241 G HA3 -0.344 3.623 3.960 0.013 0.000 0.267 241 G C 0.581 175.492 174.900 0.019 0.000 0.975 241 G CA 0.736 45.844 45.100 0.014 0.000 0.644 241 G HN 0.661 nan 8.290 nan 0.000 0.537 242 K N -1.200 119.214 120.400 0.022 0.000 2.358 242 K HA 0.460 4.788 4.320 0.013 0.000 0.200 242 K C -0.042 176.578 176.600 0.033 0.000 1.030 242 K CA 0.033 56.339 56.287 0.032 0.000 1.097 242 K CB 0.701 33.224 32.500 0.038 0.000 0.862 242 K HN 0.267 nan 8.250 nan 0.000 0.534 243 L N -0.252 120.983 121.223 0.020 0.000 2.388 243 L HA 0.468 4.816 4.340 0.013 0.000 0.264 243 L C -0.297 176.578 176.870 0.007 0.000 0.998 243 L CA -0.259 54.590 54.840 0.015 0.000 0.817 243 L CB 2.273 44.334 42.059 0.003 0.000 1.338 243 L HN -0.167 nan 8.230 nan 0.000 0.414 244 T N 0.307 114.865 114.554 0.007 0.000 2.677 244 T HA 0.839 5.196 4.350 0.013 0.000 0.305 244 T C -1.193 173.505 174.700 -0.003 0.000 1.569 244 T CA 0.034 62.133 62.100 -0.002 0.000 0.984 244 T CB 1.574 70.441 68.868 -0.002 0.000 1.629 244 T HN 1.042 nan 8.240 nan 0.000 0.494 245 G N 0.709 109.500 108.800 -0.015 0.000 2.322 245 G HA2 0.543 4.511 3.960 0.013 0.000 0.295 245 G HA3 0.543 4.511 3.960 0.013 0.000 0.295 245 G C -1.245 173.627 174.900 -0.047 0.000 1.369 245 G CA -0.098 44.992 45.100 -0.018 0.000 0.821 245 G HN 0.985 nan 8.290 nan 0.000 0.536 246 M N -1.318 118.242 119.600 -0.068 0.000 2.777 246 M HA 0.922 5.410 4.480 0.013 0.000 0.288 246 M C -0.450 175.756 176.300 -0.158 0.000 1.181 246 M CA -0.994 54.216 55.300 -0.151 0.000 0.758 246 M CB 1.911 34.355 32.600 -0.258 0.000 1.757 246 M HN 0.979 nan 8.290 nan 0.000 0.453 247 S N -0.488 115.045 115.700 -0.279 0.000 2.540 247 S HA 0.776 5.254 4.470 0.013 0.000 0.275 247 S C -2.105 172.274 174.600 -0.368 0.000 1.123 247 S CA -0.587 57.502 58.200 -0.185 0.000 0.907 247 S CB 1.294 64.430 63.200 -0.106 0.000 1.081 247 S HN 0.535 nan 8.310 nan 0.000 0.476 248 F N 3.632 123.614 119.950 0.053 0.000 2.445 248 F HA 0.523 5.056 4.527 0.009 0.000 0.348 248 F C 0.610 176.457 175.800 0.079 0.000 1.125 248 F CA -0.800 57.231 58.000 0.051 0.000 0.983 248 F CB 1.391 40.414 39.000 0.039 0.000 1.198 248 F HN 0.335 nan 8.300 nan 0.000 0.436 249 R N 3.285 123.913 120.500 0.213 0.000 2.267 249 R HA 0.466 4.814 4.340 0.013 0.000 0.319 249 R C -0.398 176.028 176.300 0.210 0.000 1.067 249 R CA -0.298 55.921 56.100 0.199 0.000 0.936 249 R CB 0.890 31.282 30.300 0.154 0.000 1.006 249 R HN 0.513 nan 8.270 nan 0.000 0.452 250 V N 0.752 120.777 119.914 0.185 0.000 3.019 250 V HA 0.541 4.669 4.120 0.013 0.000 0.317 250 V C -2.332 173.864 176.094 0.169 0.000 1.094 250 V CA -2.873 59.519 62.300 0.153 0.000 1.000 250 V CB 2.139 34.020 31.823 0.098 0.000 1.060 250 V HN 0.424 nan 8.190 nan 0.000 0.443 251 P HA 0.188 nan 4.420 nan 0.000 0.235 251 P C -0.362 176.992 177.300 0.088 0.000 1.720 251 P CA 0.608 63.870 63.100 0.270 0.000 1.003 251 P CB -0.788 31.038 31.700 0.210 0.000 1.968 252 T N -2.800 111.604 114.554 -0.250 0.000 2.912 252 T HA 0.399 4.756 4.350 0.013 0.000 0.299 252 T C -2.304 171.874 174.700 -0.870 0.000 1.052 252 T CA -2.381 59.508 62.100 -0.352 0.000 0.996 252 T CB 2.456 71.220 68.868 -0.173 0.000 1.070 252 T HN -0.168 nan 8.240 nan 0.000 0.465 253 P HA 0.131 nan 4.420 nan 0.000 0.225 253 P C -0.151 176.979 177.300 -0.283 0.000 1.156 253 P CA 0.961 63.779 63.100 -0.469 0.000 0.787 253 P CB 0.170 31.807 31.700 -0.106 0.000 0.802 254 D N -2.163 118.093 120.400 -0.239 0.000 2.648 254 D HA 0.384 5.032 4.640 0.013 0.000 0.244 254 D C -1.594 174.617 176.300 -0.148 0.000 1.244 254 D CA -0.439 53.468 54.000 -0.156 0.000 0.772 254 D CB 1.517 42.251 40.800 -0.110 0.000 1.379 254 D HN -0.240 nan 8.370 nan 0.000 0.428 255 V N 0.739 120.555 119.914 -0.163 0.000 3.313 255 V HA 0.067 4.195 4.120 0.013 0.000 0.477 255 V C -0.435 175.485 176.094 -0.290 0.000 0.682 255 V CA 0.283 62.481 62.300 -0.169 0.000 2.019 255 V CB -0.860 30.963 31.823 -0.000 0.000 2.473 255 V HN 0.688 nan 8.190 nan 0.000 0.500 256 S N 1.888 117.259 115.700 -0.549 0.000 2.806 256 S HA 0.952 5.429 4.470 0.013 0.000 0.306 256 S C -0.613 173.720 174.600 -0.444 0.000 1.167 256 S CA -0.210 57.627 58.200 -0.605 0.000 0.847 256 S CB 2.495 65.061 63.200 -1.057 0.000 1.216 256 S HN 1.746 nan 8.310 nan 0.000 0.532 257 V N 0.943 120.685 119.914 -0.287 0.000 3.012 257 V HA 0.641 4.769 4.120 0.013 0.000 0.307 257 V C -1.614 174.437 176.094 -0.071 0.000 1.166 257 V CA -0.496 61.596 62.300 -0.346 0.000 0.974 257 V CB 2.039 33.185 31.823 -1.129 0.000 1.040 257 V HN 0.665 nan 8.190 nan 0.000 0.428 258 V N 4.503 124.372 119.914 -0.075 0.000 2.407 258 V HA 0.486 4.614 4.120 0.013 0.000 0.278 258 V C -0.516 175.520 176.094 -0.097 0.000 1.037 258 V CA -0.259 62.009 62.300 -0.053 0.000 0.900 258 V CB 1.683 33.451 31.823 -0.090 0.000 0.983 258 V HN 0.914 nan 8.190 nan 0.000 0.459 259 D N 4.688 125.059 120.400 -0.048 0.000 2.458 259 D HA 0.282 4.930 4.640 0.013 0.000 0.258 259 D C -0.793 175.509 176.300 0.004 0.000 1.134 259 D CA -0.392 53.589 54.000 -0.031 0.000 0.915 259 D CB 1.175 41.965 40.800 -0.018 0.000 1.028 259 D HN 0.332 nan 8.370 nan 0.000 0.508 260 L N 2.972 124.203 121.223 0.014 0.000 2.276 260 L HA 0.519 4.867 4.340 0.013 0.000 0.286 260 L C -0.589 176.339 176.870 0.095 0.000 1.061 260 L CA 0.121 54.986 54.840 0.042 0.000 0.807 260 L CB 1.532 43.600 42.059 0.016 0.000 1.177 260 L HN 0.132 nan 8.230 nan 0.000 0.429 261 T N 6.815 121.407 114.554 0.063 0.000 2.809 261 T HA 0.678 5.036 4.350 0.013 0.000 0.284 261 T C -0.863 173.843 174.700 0.011 0.000 0.992 261 T CA -0.115 61.953 62.100 -0.053 0.000 0.957 261 T CB 0.524 69.288 68.868 -0.173 0.000 0.942 261 T HN 0.475 nan 8.240 nan 0.000 0.439 262 F N -0.240 119.561 119.950 -0.248 0.000 2.685 262 F HA 0.792 5.327 4.527 0.012 0.000 0.315 262 F C -0.585 175.134 175.800 -0.134 0.000 1.126 262 F CA -1.311 56.602 58.000 -0.146 0.000 0.950 262 F CB 0.922 39.894 39.000 -0.046 0.000 1.360 262 F HN 0.414 nan 8.300 nan 0.000 0.469 263 T N 0.713 115.217 114.554 -0.084 0.000 2.772 263 T HA 0.808 5.166 4.350 0.013 0.000 0.288 263 T C -0.022 174.784 174.700 0.177 0.000 0.994 263 T CA -0.279 61.764 62.100 -0.093 0.000 0.951 263 T CB 0.771 69.678 68.868 0.065 0.000 0.933 263 T HN 1.166 nan 8.240 nan 0.000 0.447 264 A N 2.798 125.733 122.820 0.192 0.000 2.448 264 A HA 0.632 4.959 4.320 0.013 0.000 0.239 264 A C 1.686 179.435 177.584 0.275 0.000 1.080 264 A CA -0.113 52.193 52.037 0.449 0.000 0.779 264 A CB -0.423 18.894 19.000 0.527 0.000 1.026 264 A HN 1.436 nan 8.150 nan 0.000 0.499 265 A N 0.649 123.616 122.820 0.247 0.000 2.206 265 A HA 0.352 4.680 4.320 0.013 0.000 0.211 265 A C 0.916 178.573 177.584 0.121 0.000 1.158 265 A CA 1.251 53.380 52.037 0.152 0.000 0.761 265 A CB -0.284 18.786 19.000 0.117 0.000 0.801 265 A HN 1.049 nan 8.150 nan 0.000 0.473 266 R N -1.329 119.261 120.500 0.150 0.000 2.663 266 R HA 0.489 4.837 4.340 0.013 0.000 0.267 266 R C -2.019 174.373 176.300 0.153 0.000 1.038 266 R CA -0.874 55.292 56.100 0.111 0.000 0.886 266 R CB -0.267 30.070 30.300 0.060 0.000 1.249 266 R HN -0.116 nan 8.270 nan 0.000 0.463 267 D N 0.634 121.106 120.400 0.120 0.000 2.548 267 D HA 0.282 4.930 4.640 0.013 0.000 0.231 267 D C -0.059 176.351 176.300 0.183 0.000 1.142 267 D CA 1.100 55.188 54.000 0.147 0.000 0.866 267 D CB 0.933 41.791 40.800 0.097 0.000 1.190 267 D HN 0.649 nan 8.370 nan 0.000 0.469 268 T N -0.821 113.891 114.554 0.264 0.000 2.646 268 T HA 0.609 4.967 4.350 0.013 0.000 0.297 268 T C -1.602 173.252 174.700 0.256 0.000 1.363 268 T CA -0.154 62.101 62.100 0.258 0.000 1.056 268 T CB 0.451 69.553 68.868 0.390 0.000 1.779 268 T HN 0.430 nan 8.240 nan 0.000 0.459 269 S N -0.215 115.543 115.700 0.096 0.000 2.570 269 S HA 0.542 5.020 4.470 0.013 0.000 0.270 269 S C 0.487 174.897 174.600 -0.316 0.000 1.149 269 S CA -0.415 57.810 58.200 0.040 0.000 0.837 269 S CB 1.133 64.384 63.200 0.086 0.000 1.124 269 S HN 0.725 nan 8.310 nan 0.000 0.465 270 I N 1.369 121.797 120.570 -0.237 0.000 2.394 270 I HA -0.048 4.129 4.170 0.013 0.000 0.251 270 I C 2.178 178.198 176.117 -0.161 0.000 1.136 270 I CA 1.807 62.924 61.300 -0.305 0.000 1.425 270 I CB -0.572 37.424 38.000 -0.007 0.000 1.079 270 I HN 0.783 nan 8.210 nan 0.000 0.425 271 Q N 0.195 119.959 119.800 -0.060 0.000 2.119 271 Q HA -0.203 4.145 4.340 0.013 0.000 0.201 271 Q C 2.180 178.161 176.000 -0.032 0.000 0.972 271 Q CA 1.764 57.554 55.803 -0.022 0.000 0.847 271 Q CB -0.402 28.343 28.738 0.013 0.000 0.903 271 Q HN 0.651 nan 8.270 nan 0.000 0.433 272 E N 0.108 120.297 120.200 -0.018 0.000 2.110 272 E HA -0.161 4.197 4.350 0.013 0.000 0.193 272 E C 1.642 178.252 176.600 0.017 0.000 0.988 272 E CA 0.839 57.287 56.400 0.080 0.000 0.804 272 E CB -0.040 29.786 29.700 0.210 0.000 0.745 272 E HN 0.371 nan 8.360 nan 0.000 0.458 273 I N 0.808 121.196 120.570 -0.305 0.000 2.286 273 I HA -0.204 3.974 4.170 0.013 0.000 0.245 273 I C 2.225 178.108 176.117 -0.389 0.000 1.104 273 I CA 1.289 62.200 61.300 -0.649 0.000 1.397 273 I CB -0.263 37.284 38.000 -0.755 0.000 1.072 273 I HN 0.177 nan 8.210 nan 0.000 0.417 274 D N 1.147 121.418 120.400 -0.216 0.000 2.116 274 D HA -0.223 4.425 4.640 0.013 0.000 0.193 274 D C 2.185 178.418 176.300 -0.112 0.000 0.998 274 D CA 1.757 55.709 54.000 -0.080 0.000 0.836 274 D CB 0.073 40.900 40.800 0.045 0.000 0.951 274 D HN 0.302 nan 8.370 nan 0.000 0.449 275 A N 0.444 123.219 122.820 -0.075 0.000 1.877 275 A HA -0.002 4.326 4.320 0.013 0.000 0.216 275 A C 2.408 179.962 177.584 -0.050 0.000 1.186 275 A CA 2.416 54.424 52.037 -0.049 0.000 0.620 275 A CB -1.233 17.771 19.000 0.006 0.000 0.822 275 A HN 0.347 nan 8.150 nan 0.000 0.443 276 A N -0.369 122.440 122.820 -0.019 0.000 1.908 276 A HA -0.061 4.266 4.320 0.013 0.000 0.218 276 A C 2.205 179.741 177.584 -0.080 0.000 1.181 276 A CA 1.580 53.639 52.037 0.038 0.000 0.627 276 A CB -0.617 18.512 19.000 0.214 0.000 0.818 276 A HN 0.481 nan 8.150 nan 0.000 0.445 277 L N -0.844 120.233 121.223 -0.243 0.000 2.027 277 L HA -0.205 4.143 4.340 0.013 0.000 0.206 277 L C 2.640 179.386 176.870 -0.207 0.000 1.074 277 L CA 1.824 56.467 54.840 -0.328 0.000 0.745 277 L CB -0.473 41.128 42.059 -0.763 0.000 0.898 277 L HN 0.341 nan 8.230 nan 0.000 0.433 278 K N -0.237 120.013 120.400 -0.251 0.000 2.009 278 K HA -0.237 4.090 4.320 0.013 0.000 0.210 278 K C 2.266 178.817 176.600 -0.081 0.000 1.049 278 K CA 1.511 57.587 56.287 -0.350 0.000 0.929 278 K CB -0.254 31.905 32.500 -0.569 0.000 0.714 278 K HN 0.138 nan 8.250 nan 0.000 0.440 279 R N 0.656 121.120 120.500 -0.059 0.000 2.103 279 R HA -0.185 4.163 4.340 0.013 0.000 0.242 279 R C 2.236 178.524 176.300 -0.020 0.000 1.142 279 R CA 1.621 57.725 56.100 0.007 0.000 0.960 279 R CB -0.270 30.055 30.300 0.041 0.000 0.858 279 R HN 0.251 nan 8.270 nan 0.000 0.439 280 A N -0.179 122.571 122.820 -0.115 0.000 1.933 280 A HA -0.114 4.213 4.320 0.013 0.000 0.218 280 A C 2.150 179.547 177.584 -0.312 0.000 1.175 280 A CA 1.762 53.536 52.037 -0.437 0.000 0.628 280 A CB -0.403 18.258 19.000 -0.564 0.000 0.814 280 A HN 0.412 nan 8.150 nan 0.000 0.444 281 S N 0.002 115.649 115.700 -0.088 0.000 2.370 281 S HA -0.164 4.314 4.470 0.013 0.000 0.226 281 S C 1.733 176.357 174.600 0.040 0.000 1.033 281 S CA 1.801 60.026 58.200 0.041 0.000 1.011 281 S CB -0.212 63.162 63.200 0.290 0.000 0.852 281 S HN 0.681 nan 8.310 nan 0.000 0.457 282 K N 0.690 121.127 120.400 0.063 0.000 2.426 282 K HA 0.069 4.397 4.320 0.013 0.000 0.193 282 K C 1.611 178.235 176.600 0.040 0.000 1.028 282 K CA 0.994 57.319 56.287 0.064 0.000 1.047 282 K CB 0.210 32.768 32.500 0.096 0.000 0.821 282 K HN 0.561 nan 8.250 nan 0.000 0.513 283 T N -2.116 112.441 114.554 0.005 0.000 2.638 283 T HA -0.039 4.318 4.350 0.013 0.000 0.169 283 T C 1.565 176.311 174.700 0.077 0.000 0.790 283 T CA -0.269 61.868 62.100 0.063 0.000 1.151 283 T CB -0.778 68.183 68.868 0.157 0.000 2.581 283 T HN 0.145 nan 8.240 nan 0.000 0.391 284 Y N 0.917 121.258 120.300 0.069 0.000 2.571 284 Y HA 0.443 5.001 4.550 0.013 0.000 0.294 284 Y C 1.821 177.776 175.900 0.092 0.000 1.141 284 Y CA 0.162 58.311 58.100 0.082 0.000 1.308 284 Y CB -0.625 37.889 38.460 0.089 0.000 1.002 284 Y HN 0.077 nan 8.280 nan 0.000 0.551 285 M N 0.843 120.275 119.600 -0.279 0.000 2.356 285 M HA 0.175 4.663 4.480 0.013 0.000 0.262 285 M C 0.250 176.509 176.300 -0.068 0.000 1.097 285 M CA -0.321 54.883 55.300 -0.160 0.000 0.991 285 M CB -0.321 32.120 32.600 -0.265 0.000 1.450 285 M HN 0.143 nan 8.290 nan 0.000 0.495 286 K N 0.953 121.329 120.400 -0.039 0.000 2.511 286 K HA 0.152 4.480 4.320 0.013 0.000 0.280 286 K C 1.202 177.799 176.600 -0.004 0.000 1.008 286 K CA 1.396 57.679 56.287 -0.007 0.000 1.050 286 K CB 0.227 32.734 32.500 0.012 0.000 0.889 286 K HN 0.526 nan 8.250 nan 0.000 0.484 287 G N 3.669 112.465 108.800 -0.007 0.000 2.253 287 G HA2 -0.234 3.734 3.960 0.013 0.000 0.251 287 G HA3 -0.234 3.734 3.960 0.013 0.000 0.251 287 G C 0.568 175.457 174.900 -0.018 0.000 0.998 287 G CA 0.263 45.353 45.100 -0.016 0.000 0.621 287 G HN 0.553 nan 8.290 nan 0.000 0.524 288 I N -0.759 119.802 120.570 -0.014 0.000 3.443 288 I HA 0.430 4.608 4.170 0.013 0.000 0.277 288 I C 0.774 176.898 176.117 0.012 0.000 1.169 288 I CA 0.449 61.741 61.300 -0.014 0.000 1.419 288 I CB -0.255 37.725 38.000 -0.033 0.000 1.331 288 I HN 0.249 nan 8.210 nan 0.000 0.458 289 L N 1.360 122.590 121.223 0.011 0.000 2.325 289 L HA 0.788 5.135 4.340 0.013 0.000 0.281 289 L C -0.208 176.710 176.870 0.081 0.000 1.004 289 L CA -0.004 54.861 54.840 0.042 0.000 0.823 289 L CB 1.321 43.383 42.059 0.005 0.000 1.236 289 L HN 0.100 nan 8.230 nan 0.000 0.415 290 G N 3.134 112.014 108.800 0.133 0.000 3.042 290 G HA2 0.660 4.628 3.960 0.013 0.000 0.278 290 G HA3 0.660 4.628 3.960 0.013 0.000 0.278 290 G C -1.847 173.224 174.900 0.285 0.000 1.371 290 G CA -0.352 44.834 45.100 0.142 0.000 1.009 290 G HN 0.778 nan 8.290 nan 0.000 0.523 291 Y N -2.553 117.839 120.300 0.154 0.000 2.655 291 Y HA 0.825 5.383 4.550 0.013 0.000 0.336 291 Y C -0.673 175.296 175.900 0.116 0.000 1.154 291 Y CA -1.135 57.077 58.100 0.187 0.000 1.055 291 Y CB 1.764 40.384 38.460 0.266 0.000 1.295 291 Y HN 0.764 nan 8.280 nan 0.000 0.465 292 T N 0.690 115.383 114.554 0.231 0.000 2.916 292 T HA 0.430 4.787 4.350 0.013 0.000 0.305 292 T C -1.520 173.276 174.700 0.159 0.000 1.119 292 T CA -0.319 61.834 62.100 0.087 0.000 1.008 292 T CB 1.232 70.150 68.868 0.082 0.000 1.129 292 T HN 0.907 nan 8.240 nan 0.000 0.480 293 D N 1.510 121.974 120.400 0.105 0.000 2.673 293 D HA 0.271 4.919 4.640 0.013 0.000 0.278 293 D C 0.174 176.492 176.300 0.030 0.000 1.393 293 D CA -0.340 53.708 54.000 0.081 0.000 0.805 293 D CB 0.277 41.154 40.800 0.128 0.000 1.110 293 D HN 0.583 nan 8.370 nan 0.000 0.476 294 E N 0.333 120.533 120.200 0.000 0.000 2.243 294 E HA 0.256 4.614 4.350 0.013 0.000 0.260 294 E C -0.073 176.512 176.600 -0.025 0.000 0.985 294 E CA -0.838 55.543 56.400 -0.031 0.000 0.858 294 E CB 1.156 30.808 29.700 -0.080 0.000 1.210 294 E HN -0.024 nan 8.360 nan 0.000 0.411 295 E N 1.713 121.893 120.200 -0.035 0.000 2.676 295 E HA 0.093 4.451 4.350 0.013 0.000 0.318 295 E C -0.157 176.409 176.600 -0.058 0.000 1.514 295 E CA 0.108 56.496 56.400 -0.019 0.000 1.667 295 E CB -0.658 29.032 29.700 -0.017 0.000 1.336 295 E HN 0.291 nan 8.360 nan 0.000 0.492 296 L N 0.648 121.817 121.223 -0.090 0.000 2.453 296 L HA 0.311 4.658 4.340 0.013 0.000 0.261 296 L C 0.750 177.514 176.870 -0.177 0.000 1.179 296 L CA -0.669 54.036 54.840 -0.225 0.000 0.813 296 L CB 0.546 42.331 42.059 -0.456 0.000 1.110 296 L HN -0.013 nan 8.230 nan 0.000 0.466 297 V N -2.254 117.489 119.914 -0.285 0.000 3.126 297 V HA 0.383 4.511 4.120 0.013 0.000 0.314 297 V C 0.929 176.788 176.094 -0.392 0.000 1.138 297 V CA -0.096 62.066 62.300 -0.230 0.000 1.034 297 V CB 1.412 33.188 31.823 -0.078 0.000 1.075 297 V HN 0.899 nan 8.190 nan 0.000 0.442 298 S N 1.212 116.751 115.700 -0.268 0.000 2.389 298 S HA -0.276 4.201 4.470 0.013 0.000 0.231 298 S C 1.929 176.493 174.600 -0.059 0.000 1.052 298 S CA 2.163 60.310 58.200 -0.088 0.000 1.053 298 S CB -1.178 62.127 63.200 0.174 0.000 0.886 298 S HN 1.907 nan 8.310 nan 0.000 0.456 299 A N 2.179 124.930 122.820 -0.114 0.000 2.024 299 A HA -0.113 4.215 4.320 0.013 0.000 0.220 299 A C 1.774 179.224 177.584 -0.223 0.000 1.164 299 A CA 1.593 53.545 52.037 -0.142 0.000 0.643 299 A CB -0.716 18.206 19.000 -0.130 0.000 0.806 299 A HN 0.610 nan 8.150 nan 0.000 0.451 300 D N -1.404 118.778 120.400 -0.363 0.000 2.363 300 D HA 0.020 4.668 4.640 0.013 0.000 0.226 300 D C 0.405 176.266 176.300 -0.732 0.000 1.020 300 D CA 0.639 54.302 54.000 -0.562 0.000 0.892 300 D CB -0.147 40.221 40.800 -0.719 0.000 0.900 300 D HN 0.598 nan 8.370 nan 0.000 0.531 301 F N 0.224 120.005 119.950 -0.281 0.000 2.682 301 F HA 0.276 4.811 4.527 0.013 0.000 0.308 301 F C 1.096 176.807 175.800 -0.148 0.000 1.093 301 F CA -0.493 57.386 58.000 -0.202 0.000 1.244 301 F CB 0.422 39.313 39.000 -0.181 0.000 1.052 301 F HN -0.249 nan 8.300 nan 0.000 0.573 302 I N 2.237 122.768 120.570 -0.066 0.000 2.668 302 I HA -0.128 4.050 4.170 0.013 0.000 0.285 302 I C 0.270 176.244 176.117 -0.239 0.000 1.168 302 I CA 0.506 61.732 61.300 -0.123 0.000 1.424 302 I CB 0.059 37.942 38.000 -0.194 0.000 1.377 302 I HN 0.351 nan 8.210 nan 0.000 0.560 303 N N 2.635 121.107 118.700 -0.380 0.000 2.901 303 N HA -0.187 4.560 4.740 0.013 0.000 0.248 303 N C -0.107 175.104 175.510 -0.499 0.000 1.044 303 N CA 0.725 53.151 53.050 -1.041 0.000 0.847 303 N CB -1.274 36.654 38.487 -0.931 0.000 1.127 303 N HN 0.679 nan 8.380 nan 0.000 0.562 304 D N 0.917 121.271 120.400 -0.077 0.000 2.317 304 D HA 0.147 4.795 4.640 0.013 0.000 0.252 304 D C 0.822 177.282 176.300 0.267 0.000 1.174 304 D CA -0.138 53.915 54.000 0.089 0.000 0.866 304 D CB 0.438 41.336 40.800 0.164 0.000 1.127 304 D HN 0.070 nan 8.370 nan 0.000 0.467 305 N N 2.967 121.771 118.700 0.173 0.000 2.515 305 N HA -0.052 4.695 4.740 0.013 0.000 0.185 305 N C 0.286 175.816 175.510 0.033 0.000 1.109 305 N CA 0.237 53.302 53.050 0.025 0.000 0.903 305 N CB 0.230 38.540 38.487 -0.296 0.000 0.969 305 N HN 0.247 nan 8.380 nan 0.000 0.450 306 R N 0.197 120.750 120.500 0.087 0.000 2.641 306 R HA 0.168 4.515 4.340 0.013 0.000 0.269 306 R C 1.422 177.799 176.300 0.128 0.000 1.074 306 R CA 0.026 56.177 56.100 0.086 0.000 1.133 306 R CB 0.434 30.793 30.300 0.099 0.000 1.029 306 R HN -0.080 nan 8.270 nan 0.000 0.488 307 S N -0.522 115.232 115.700 0.090 0.000 2.414 307 S HA -0.006 4.472 4.470 0.013 0.000 0.227 307 S C 0.465 175.126 174.600 0.102 0.000 1.022 307 S CA 0.778 59.037 58.200 0.099 0.000 0.958 307 S CB 0.163 63.386 63.200 0.038 0.000 0.797 307 S HN 0.536 nan 8.310 nan 0.000 0.493 308 S N -0.119 115.636 115.700 0.091 0.000 2.548 308 S HA 0.667 5.144 4.470 0.013 0.000 0.276 308 S C -1.682 173.009 174.600 0.151 0.000 1.129 308 S CA -0.729 57.527 58.200 0.094 0.000 0.931 308 S CB 0.749 63.964 63.200 0.025 0.000 1.068 308 S HN 0.122 nan 8.310 nan 0.000 0.480 309 I N 5.055 125.741 120.570 0.193 0.000 2.495 309 I HA 0.291 4.469 4.170 0.013 0.000 0.277 309 I C -0.745 175.565 176.117 0.321 0.000 1.045 309 I CA -0.564 60.892 61.300 0.260 0.000 1.135 309 I CB 1.010 39.195 38.000 0.309 0.000 1.241 309 I HN 0.664 nan 8.210 nan 0.000 0.469 310 Y N 5.533 125.951 120.300 0.197 0.000 2.717 310 Y HA 0.007 4.565 4.550 0.012 0.000 0.330 310 Y C 0.448 176.512 175.900 0.274 0.000 1.217 310 Y CA 0.059 58.268 58.100 0.182 0.000 1.506 310 Y CB 0.377 38.920 38.460 0.137 0.000 1.268 310 Y HN 0.530 nan 8.280 nan 0.000 0.561 311 D N 4.841 125.156 120.400 -0.141 0.000 2.499 311 D HA 0.069 4.716 4.640 0.013 0.000 0.225 311 D C 0.919 176.881 176.300 -0.565 0.000 1.124 311 D CA 0.230 54.162 54.000 -0.114 0.000 0.938 311 D CB 0.991 41.924 40.800 0.222 0.000 1.014 311 D HN 0.789 nan 8.370 nan 0.000 0.517 312 S N 3.726 118.971 115.700 -0.758 0.000 2.377 312 S HA -0.207 4.271 4.470 0.013 0.000 0.224 312 S C 1.814 176.291 174.600 -0.207 0.000 1.042 312 S CA 1.152 58.977 58.200 -0.625 0.000 1.086 312 S CB 0.096 63.145 63.200 -0.251 0.000 0.995 312 S HN 0.419 nan 8.310 nan 0.000 0.428 313 K N 1.311 121.662 120.400 -0.083 0.000 2.044 313 K HA -0.081 4.247 4.320 0.013 0.000 0.210 313 K C 2.406 179.010 176.600 0.008 0.000 1.049 313 K CA 1.466 57.747 56.287 -0.011 0.000 0.927 313 K CB -1.187 31.323 32.500 0.018 0.000 0.713 313 K HN 0.499 nan 8.250 nan 0.000 0.443 314 A N 0.966 123.799 122.820 0.021 0.000 1.902 314 A HA -0.157 4.171 4.320 0.013 0.000 0.217 314 A C 2.420 180.025 177.584 0.036 0.000 1.181 314 A CA 2.282 54.346 52.037 0.046 0.000 0.623 314 A CB -0.939 18.110 19.000 0.082 0.000 0.818 314 A HN 0.352 nan 8.150 nan 0.000 0.443 315 T N 0.534 115.099 114.554 0.019 0.000 2.614 315 T HA -0.096 4.262 4.350 0.013 0.000 0.263 315 T C 1.830 176.581 174.700 0.084 0.000 1.055 315 T CA 1.541 63.693 62.100 0.086 0.000 1.162 315 T CB -0.487 68.506 68.868 0.208 0.000 0.863 315 T HN 0.360 nan 8.240 nan 0.000 0.414 316 L N 0.932 122.194 121.223 0.066 0.000 2.129 316 L HA -0.175 4.173 4.340 0.013 0.000 0.212 316 L C 2.664 179.568 176.870 0.057 0.000 1.087 316 L CA 1.403 56.281 54.840 0.062 0.000 0.757 316 L CB -0.594 41.492 42.059 0.045 0.000 0.896 316 L HN 0.382 nan 8.230 nan 0.000 0.434 317 Q N -0.560 119.268 119.800 0.048 0.000 2.432 317 Q HA 0.030 4.377 4.340 0.013 0.000 0.205 317 Q C 0.298 176.327 176.000 0.048 0.000 0.945 317 Q CA 0.378 56.208 55.803 0.044 0.000 0.924 317 Q CB 0.255 29.016 28.738 0.038 0.000 1.016 317 Q HN 0.496 nan 8.270 nan 0.000 0.503 318 N N 0.943 119.677 118.700 0.057 0.000 2.553 318 N HA 0.196 4.944 4.740 0.013 0.000 0.298 318 N C -1.025 174.528 175.510 0.071 0.000 1.596 318 N CA 0.009 53.092 53.050 0.056 0.000 0.910 318 N CB 0.619 39.134 38.487 0.046 0.000 1.336 318 N HN 0.116 nan 8.380 nan 0.000 0.497 319 N N 0.490 119.242 118.700 0.087 0.000 2.312 319 N HA 0.428 5.176 4.740 0.013 0.000 0.296 319 N C -0.350 175.219 175.510 0.098 0.000 1.193 319 N CA -0.509 52.610 53.050 0.115 0.000 0.773 319 N CB 2.358 40.955 38.487 0.182 0.000 1.435 319 N HN 0.027 nan 8.380 nan 0.000 0.484 320 L N 2.881 124.158 121.223 0.090 0.000 2.462 320 L HA 0.175 4.522 4.340 0.013 0.000 0.272 320 L C -1.685 175.228 176.870 0.071 0.000 1.166 320 L CA -1.205 53.670 54.840 0.058 0.000 0.880 320 L CB 0.169 42.243 42.059 0.024 0.000 1.142 320 L HN 0.256 nan 8.230 nan 0.000 0.473 321 P HA -0.034 nan 4.420 nan 0.000 0.267 321 P C -0.234 177.102 177.300 0.059 0.000 1.205 321 P CA -0.065 63.071 63.100 0.060 0.000 0.765 321 P CB 0.759 32.484 31.700 0.042 0.000 0.828 322 K N -0.961 119.488 120.400 0.081 0.000 3.341 322 K HA -0.198 4.130 4.320 0.013 0.000 0.305 322 K C 0.419 177.071 176.600 0.087 0.000 1.270 322 K CA 1.019 57.354 56.287 0.080 0.000 0.897 322 K CB -1.299 31.231 32.500 0.050 0.000 1.264 322 K HN 0.643 nan 8.250 nan 0.000 0.468 323 E N 1.041 121.304 120.200 0.105 0.000 2.390 323 E HA 0.117 4.475 4.350 0.013 0.000 0.261 323 E C 0.781 177.472 176.600 0.151 0.000 1.076 323 E CA 0.257 56.673 56.400 0.027 0.000 0.905 323 E CB 0.607 30.243 29.700 -0.106 0.000 0.984 323 E HN 0.195 nan 8.360 nan 0.000 0.427 324 R N 2.648 123.168 120.500 0.033 0.000 2.531 324 R HA 0.304 4.652 4.340 0.013 0.000 0.316 324 R C 0.743 177.158 176.300 0.192 0.000 0.955 324 R CA -0.231 56.019 56.100 0.251 0.000 1.120 324 R CB 0.742 31.134 30.300 0.154 0.000 1.361 324 R HN 0.314 nan 8.270 nan 0.000 0.534 325 R N -0.713 119.605 120.500 -0.304 0.000 2.716 325 R HA 0.169 4.517 4.340 0.013 0.000 0.186 325 R C -0.217 175.674 176.300 -0.680 0.000 0.830 325 R CA 0.117 56.073 56.100 -0.239 0.000 1.059 325 R CB -0.056 30.205 30.300 -0.065 0.000 1.531 325 R HN -0.065 nan 8.270 nan 0.000 0.633 326 F N 2.516 121.887 119.950 -0.966 0.000 2.405 326 F HA 0.390 4.924 4.527 0.012 0.000 0.358 326 F C -0.724 174.431 175.800 -1.076 0.000 1.151 326 F CA -0.647 56.876 58.000 -0.795 0.000 1.161 326 F CB -0.008 38.720 39.000 -0.454 0.000 1.245 326 F HN -0.221 nan 8.300 nan 0.000 0.545 327 F N 3.968 123.468 119.950 -0.751 0.000 2.611 327 F HA 0.512 5.047 4.527 0.013 0.000 0.324 327 F C -0.355 175.170 175.800 -0.459 0.000 1.061 327 F CA -1.240 56.421 58.000 -0.565 0.000 0.954 327 F CB 1.759 40.421 39.000 -0.564 0.000 1.301 327 F HN 0.143 nan 8.300 nan 0.000 0.482 328 K N 2.215 122.646 120.400 0.052 0.000 2.378 328 K HA 0.776 5.104 4.320 0.013 0.000 0.252 328 K C -1.855 174.836 176.600 0.151 0.000 0.931 328 K CA -0.373 55.950 56.287 0.062 0.000 0.794 328 K CB 1.514 34.026 32.500 0.020 0.000 1.181 328 K HN 0.725 nan 8.250 nan 0.000 0.425 329 I N 4.057 124.719 120.570 0.153 0.000 2.499 329 I HA 0.262 4.440 4.170 0.013 0.000 0.288 329 I C -0.890 175.288 176.117 0.101 0.000 1.048 329 I CA -1.245 60.150 61.300 0.159 0.000 1.062 329 I CB 2.193 40.260 38.000 0.112 0.000 1.238 329 I HN 0.278 nan 8.210 nan 0.000 0.426 330 V N 4.445 124.428 119.914 0.116 0.000 2.398 330 V HA 0.525 4.653 4.120 0.013 0.000 0.286 330 V C -0.048 176.059 176.094 0.022 0.000 1.026 330 V CA -0.322 61.971 62.300 -0.012 0.000 0.868 330 V CB 1.604 33.381 31.823 -0.076 0.000 0.982 330 V HN 0.772 nan 8.190 nan 0.000 0.443 331 S N 3.922 119.568 115.700 -0.090 0.000 2.619 331 S HA 0.632 5.110 4.470 0.013 0.000 0.280 331 S C -1.306 173.217 174.600 -0.128 0.000 1.150 331 S CA -0.616 57.579 58.200 -0.009 0.000 0.978 331 S CB 0.746 63.987 63.200 0.070 0.000 1.041 331 S HN 0.537 nan 8.310 nan 0.000 0.485 332 W N 3.562 124.759 121.300 -0.172 0.000 2.213 332 W HA 0.647 5.315 4.660 0.014 0.000 0.356 332 W C -0.424 176.082 176.519 -0.022 0.000 1.273 332 W CA -0.138 57.015 57.345 -0.321 0.000 1.391 332 W CB 0.531 29.227 29.460 -1.272 0.000 1.187 332 W HN 0.658 nan 8.180 nan 0.000 0.649 333 Y N -0.926 119.383 120.300 0.015 0.000 2.357 333 Y HA 0.214 4.771 4.550 0.012 0.000 0.319 333 Y C -1.215 174.743 175.900 0.097 0.000 1.225 333 Y CA -2.211 55.925 58.100 0.060 0.000 1.095 333 Y CB 0.220 38.706 38.460 0.043 0.000 1.302 333 Y HN 0.366 nan 8.280 nan 0.000 0.429 334 D N 4.518 125.027 120.400 0.183 0.000 2.359 334 D HA 0.028 4.676 4.640 0.013 0.000 0.250 334 D C 0.794 177.193 176.300 0.165 0.000 1.264 334 D CA 0.288 54.373 54.000 0.142 0.000 0.911 334 D CB 0.598 41.566 40.800 0.280 0.000 1.056 334 D HN 0.831 nan 8.370 nan 0.000 0.499 335 N N 3.860 122.522 118.700 -0.062 0.000 2.137 335 N HA -0.240 4.508 4.740 0.013 0.000 0.190 335 N C 0.891 176.527 175.510 0.211 0.000 1.017 335 N CA 1.256 54.347 53.050 0.068 0.000 0.859 335 N CB -0.074 38.322 38.487 -0.152 0.000 1.002 335 N HN 0.566 nan 8.380 nan 0.000 0.428 336 E N -0.189 120.153 120.200 0.237 0.000 2.033 336 E HA -0.043 4.314 4.350 0.013 0.000 0.189 336 E C 1.822 178.595 176.600 0.288 0.000 0.979 336 E CA 0.340 56.902 56.400 0.270 0.000 0.802 336 E CB -0.242 29.664 29.700 0.344 0.000 0.763 336 E HN 0.375 nan 8.360 nan 0.000 0.449 337 W N 1.574 122.946 121.300 0.119 0.000 2.353 337 W HA -0.126 4.542 4.660 0.012 0.000 0.319 337 W C 2.270 178.914 176.519 0.209 0.000 1.207 337 W CA 1.869 59.279 57.345 0.108 0.000 1.291 337 W CB -0.499 29.026 29.460 0.109 0.000 1.159 337 W HN 0.149 nan 8.180 nan 0.000 0.478 338 G N -0.448 108.598 108.800 0.410 0.000 2.514 338 G HA2 -0.410 3.557 3.960 0.013 0.000 0.217 338 G HA3 -0.410 3.557 3.960 0.013 0.000 0.217 338 G C 1.321 176.345 174.900 0.206 0.000 1.198 338 G CA 1.432 46.703 45.100 0.284 0.000 0.780 338 G HN 0.401 nan 8.290 nan 0.000 0.565 339 Y N 1.779 122.147 120.300 0.114 0.000 2.151 339 Y HA -0.210 4.348 4.550 0.014 0.000 0.284 339 Y C 3.233 179.118 175.900 -0.026 0.000 1.166 339 Y CA 2.037 60.167 58.100 0.049 0.000 1.163 339 Y CB -0.133 38.371 38.460 0.074 0.000 0.974 339 Y HN 0.244 nan 8.280 nan 0.000 0.511 340 S N -0.763 114.914 115.700 -0.038 0.000 2.383 340 S HA -0.230 4.247 4.470 0.013 0.000 0.229 340 S C 1.714 176.083 174.600 -0.384 0.000 1.030 340 S CA 1.407 59.457 58.200 -0.251 0.000 1.002 340 S CB -0.501 62.489 63.200 -0.350 0.000 0.829 340 S HN 0.616 nan 8.310 nan 0.000 0.467 341 H N 0.679 119.556 119.070 -0.321 0.000 2.395 341 H HA 0.118 4.681 4.556 0.013 0.000 0.299 341 H C 2.292 177.461 175.328 -0.265 0.000 1.070 341 H CA 0.891 56.768 56.048 -0.284 0.000 1.356 341 H CB 0.060 29.687 29.762 -0.226 0.000 1.401 341 H HN 0.155 nan 8.280 nan 0.000 0.524 342 R N 0.686 121.085 120.500 -0.169 0.000 2.096 342 R HA -0.082 4.266 4.340 0.013 0.000 0.235 342 R C 2.473 178.570 176.300 -0.338 0.000 1.127 342 R CA 0.508 56.458 56.100 -0.249 0.000 0.968 342 R CB -0.958 29.182 30.300 -0.267 0.000 0.861 342 R HN 0.173 nan 8.270 nan 0.000 0.440 343 V N 0.674 120.318 119.914 -0.450 0.000 2.332 343 V HA -0.209 3.919 4.120 0.013 0.000 0.248 343 V C 2.558 178.482 176.094 -0.282 0.000 1.055 343 V CA 1.648 63.714 62.300 -0.390 0.000 1.038 343 V CB -0.517 31.074 31.823 -0.387 0.000 0.651 343 V HN 0.017 nan 8.190 nan 0.000 0.450 344 V N 0.091 119.836 119.914 -0.282 0.000 2.307 344 V HA -0.235 3.893 4.120 0.013 0.000 0.245 344 V C 2.301 178.262 176.094 -0.222 0.000 1.045 344 V CA 2.117 64.265 62.300 -0.252 0.000 1.024 344 V CB -0.797 30.856 31.823 -0.284 0.000 0.651 344 V HN 0.508 nan 8.190 nan 0.000 0.449 345 D N 0.101 120.378 120.400 -0.206 0.000 2.133 345 D HA -0.184 4.464 4.640 0.013 0.000 0.195 345 D C 1.930 178.104 176.300 -0.210 0.000 0.997 345 D CA 1.270 55.154 54.000 -0.194 0.000 0.840 345 D CB -0.326 40.353 40.800 -0.202 0.000 0.947 345 D HN 0.341 nan 8.370 nan 0.000 0.452 346 L N 0.321 121.406 121.223 -0.229 0.000 2.093 346 L HA -0.087 4.261 4.340 0.013 0.000 0.208 346 L C 2.174 178.925 176.870 -0.198 0.000 1.085 346 L CA 1.149 55.864 54.840 -0.207 0.000 0.755 346 L CB -0.367 41.566 42.059 -0.209 0.000 0.904 346 L HN -0.121 nan 8.230 nan 0.000 0.435 347 V N -0.105 119.674 119.914 -0.225 0.000 2.358 347 V HA -0.243 3.885 4.120 0.013 0.000 0.246 347 V C 2.724 178.610 176.094 -0.346 0.000 1.047 347 V CA 1.799 63.930 62.300 -0.282 0.000 1.035 347 V CB -0.611 31.044 31.823 -0.279 0.000 0.658 347 V HN 0.446 nan 8.190 nan 0.000 0.452 348 R N -0.732 119.612 120.500 -0.261 0.000 2.075 348 R HA -0.183 4.165 4.340 0.013 0.000 0.232 348 R C 2.318 178.515 176.300 -0.172 0.000 1.126 348 R CA 1.804 57.768 56.100 -0.227 0.000 0.963 348 R CB -0.540 29.662 30.300 -0.164 0.000 0.858 348 R HN 0.643 nan 8.270 nan 0.000 0.435 349 H N 0.836 119.783 119.070 -0.205 0.000 2.321 349 H HA -0.037 4.526 4.556 0.013 0.000 0.300 349 H C 2.087 177.340 175.328 -0.125 0.000 1.087 349 H CA 1.955 57.922 56.048 -0.135 0.000 1.319 349 H CB -0.043 29.634 29.762 -0.140 0.000 1.379 349 H HN 0.017 nan 8.280 nan 0.000 0.501 350 M N -0.301 119.106 119.600 -0.321 0.000 2.067 350 M HA -0.143 4.345 4.480 0.013 0.000 0.260 350 M C 2.691 178.911 176.300 -0.134 0.000 1.069 350 M CA 1.614 56.642 55.300 -0.453 0.000 1.117 350 M CB -0.312 31.950 32.600 -0.564 0.000 1.334 350 M HN 0.465 nan 8.290 nan 0.000 0.407 351 A N -0.483 122.189 122.820 -0.247 0.000 1.892 351 A HA -0.233 4.094 4.320 0.013 0.000 0.218 351 A C 2.259 179.798 177.584 -0.075 0.000 1.188 351 A CA 2.449 54.362 52.037 -0.207 0.000 0.631 351 A CB -1.161 17.542 19.000 -0.495 0.000 0.822 351 A HN 0.494 nan 8.150 nan 0.000 0.447 352 S N -0.794 114.825 115.700 -0.135 0.000 2.370 352 S HA -0.183 4.294 4.470 0.013 0.000 0.226 352 S C 2.005 176.570 174.600 -0.060 0.000 1.033 352 S CA 1.735 59.878 58.200 -0.095 0.000 1.011 352 S CB -0.256 62.876 63.200 -0.113 0.000 0.852 352 S HN 0.486 nan 8.310 nan 0.000 0.457 353 K N 0.956 121.304 120.400 -0.087 0.000 2.296 353 K HA 0.065 4.392 4.320 0.013 0.000 0.200 353 K C 1.537 178.190 176.600 0.088 0.000 1.048 353 K CA 0.730 57.020 56.287 0.005 0.000 0.966 353 K CB -0.448 32.074 32.500 0.036 0.000 0.754 353 K HN 0.480 nan 8.250 nan 0.000 0.466 354 D N 0.541 121.030 120.400 0.147 0.000 2.162 354 D HA -0.104 4.544 4.640 0.013 0.000 0.203 354 D C 1.972 178.328 176.300 0.092 0.000 0.967 354 D CA 0.662 54.757 54.000 0.158 0.000 0.840 354 D CB 0.075 41.024 40.800 0.248 0.000 0.972 354 D HN 0.178 nan 8.370 nan 0.000 0.482 355 R N 1.176 121.720 120.500 0.073 0.000 2.070 355 R HA -0.111 4.237 4.340 0.013 0.000 0.233 355 R C 2.156 178.473 176.300 0.029 0.000 1.137 355 R CA 1.900 58.027 56.100 0.045 0.000 0.945 355 R CB -0.102 30.214 30.300 0.025 0.000 0.845 355 R HN 0.111 nan 8.270 nan 0.000 0.430 356 S N -0.557 115.156 115.700 0.022 0.000 2.547 356 S HA 0.041 4.519 4.470 0.013 0.000 0.235 356 S C 1.690 176.299 174.600 0.015 0.000 0.980 356 S CA 0.609 58.819 58.200 0.016 0.000 0.941 356 S CB 0.343 63.551 63.200 0.014 0.000 0.763 356 S HN 0.455 nan 8.310 nan 0.000 0.532 357 A N 1.505 124.336 122.820 0.019 0.000 2.195 357 A HA 0.307 4.634 4.320 0.013 0.000 0.210 357 A C 1.994 179.584 177.584 0.010 0.000 1.165 357 A CA -0.154 51.889 52.037 0.010 0.000 0.806 357 A CB -0.104 18.900 19.000 0.007 0.000 0.847 357 A HN 0.496 nan 8.150 nan 0.000 0.482 358 R N -0.437 120.073 120.500 0.016 0.000 2.427 358 R HA 0.363 4.711 4.340 0.013 0.000 0.262 358 R C -0.213 176.093 176.300 0.010 0.000 0.943 358 R CA -0.240 55.868 56.100 0.014 0.000 1.081 358 R CB 0.041 30.353 30.300 0.020 0.000 1.166 358 R HN 0.379 nan 8.270 nan 0.000 0.534 359 L N 0.000 121.228 121.223 0.009 0.000 2.949 359 L HA 0.000 4.348 4.340 0.013 0.000 0.249 359 L CA 0.000 54.844 54.840 0.007 0.000 0.813 359 L CB 0.000 42.063 42.059 0.007 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502